Hua Guo

发表

A new approach toward transition state spectroscopy.

Bryan M. Wong, D. S. Perry, J. Stanton, 2013, Faraday discussions.

Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes.

Guohui Li, Q. Cui, Hua Guo, 2006, The journal of physical chemistry. B.

Insights into the phosphoryl transfer mechanism of cyclin-dependent protein kinases from ab initio QM/MM free-energy studies.

Hua Guo, Hua Guo, Gregory K. Smith, 2011, The journal of physical chemistry. B.

High-Fidelity Potential Energy Surfaces for Gas Phase and Gas-Surface Scattering Processes from Machine Learning.

Hua Guo, B. Jiang, Jun Li, 2020, The journal of physical chemistry letters.

Energy transfer between vibrationally excited carbon monoxide based on a highly accurate six-dimensional potential energy surface.

Hua Guo, J. Bowman, Jun Li, 2020, The Journal of chemical physics.

Adiabatic and nonadiabatic energy dissipation during scattering of vibrationally excited CO from Au(111)

Hua Guo, Yaolong Zhang, B. Jiang, 2019, Physical Review B.

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices.

Hua Guo, Xiaolei Zhu, Changjian Xie, 2018, The Journal of chemical physics.

High-Dimensional Atomistic Neural Network Potentials for Molecule-Surface Interactions: HCl Scattering from Au(111).

Hua Guo, B. Jiang, B. Kolb, 2017, The journal of physical chemistry letters.

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks.

Jun Li, Hua Guo, Bin Jiang, 2016, The Journal of chemical physics.

Permutation invariant polynomial neural network approach to fitting potential energy surfaces.

Hua Guo, Bin Jiang, Hua Guo, 2013, The Journal of chemical physics.

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems.

Jun Li, Hua Guo, Bin Jiang, 2013, The Journal of chemical physics.

Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections.

D. Yarkony, Hua Guo, Y. Guan, 2019, The Journal of chemical physics.

Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A' states of LiFH.

Hua Guo, Yafu Guan, D. Yarkony, 2019, Physical chemistry chemical physics : PCCP.

Ring-polymer molecular dynamics: rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D)).

W. Green, Hua Guo, Y. V. Suleimanov, 2014, The Journal of chemical physics.

Quantum Wave Packet Studies of the C(1D) + H2 → CH + H Reaction: Integral Cross Section and Rate Constant

Hua Guo, Shiang-Tai Lin and, 2004 .

Rate constant for OH(Π2)+O(P3)→H(S2)+O2(Σg−3) reaction on an improved ab initio potential energy surface and implications for the interstellar oxygen problem

Hua Guo, D. Xie, P. Honvault, 2007 .

Quasiclassical trajectory scattering calculations for the OH + O → H + O2 reaction: Cross sections and rate constants

Hua Guo, P. Honvault, M. Jorfi, 2008 .

Accurate quantum mechanical calculations of differential and integral cross sections and rate constant for the O+OH reaction using an ab initio potential energy surface.

Hua Guo, D. Xie, P. Honvault, 2008, The Journal of chemical physics.

Quantum dynamics of C(3P) + OH(X2Π) → H(2S) + CO(X1Σ+) reaction

Hua Guo, P. Honvault, Shi Ying Lin, 2008 .

Ring-Polymer Molecular Dynamics for the Prediction of Low-Temperature Rates: An Investigation of the C((1)D) + H2 Reaction.

Hua Guo, Y. V. Suleimanov, J. Loison, 2015, The journal of physical chemistry letters.

Non-Adiabatic Effects on Excited States of Vinylidene Observed with Slow Photoelectron Velocity-Map Imaging.

D. Neumark, Hua Guo, B. Jiang, 2016, Journal of the American Chemical Society.

Quantum statistical and wave packet studies of insertion reactions of S(1D) with H2, HD, and D2.

Hua Guo, Shi Ying Lin, 2005, The Journal of chemical physics.

Exact quantum dynamics of N(2D) + H2 --> NH + H reaction: cross-sections, rate constants, and dependence on reactant rotation.

Hua Guo, Shi Ying Lin, S. Lin, 2006, The Journal of chemical physics.

Differential and integral cross sections of the N(2D)+H2-->NH+H reaction from exact quantum and quasi-classical trajectory calculations.

Hua Guo, L. Bañares, Shi Ying Lin, 2007, The journal of physical chemistry. A.

Non-Born-Oppenheimer state-to-state dynamics of the N((2)D) + H(2) → NH(X(3)Sigma(-)) + H reaction: influence of the Renner-Teller coupling.

Hua Guo, B. Jiang, D. Xie, 2010, The journal of physical chemistry. A.

Case Study of a Prototypical Elementary Insertion Reaction: C(1D) + H2 → CH + H

Hua Guo, Shi Ying Lin, S. Lin, 2004 .

EXTRACTION OF RESONANCES VIA WAVE PACKET PROPAGATION IN CHEBYSHEV ORDER DOMAIN : COLLINEAR H + H2 SCATTERING

Hua Guo, Rongqing Chen, 1996 .

Nine-dimensional quantum dynamics study of the H₂ + NH₂ → H + NH₃ reaction: a rigorous test of the sudden vector projection model.

Jun Yu Li, Hongwei Song, Hua Guo, 2014, Physical chemistry chemical physics : PCCP.

Quantum state-to-state cross sections for atom-diatom reactions : A chebyshev real wave-packet approach

Hua Guo, Shi Ying Lin, S. Lin, 2006 .

Fully Coriolis-coupled quantum studies of the H + O2 (upsilon i = 0-2, j i = 0,1) --> OH + O reaction on an accurate potential energy surface: integral cross sections and rate constants.

Zhigang Sun, Dong H. Zhang, Hua Guo, 2008, The journal of physical chemistry. A.

State-to-state quantum dynamics of the N(4S) + OH(X2Π) → H(2S) + NO(X 2Π) reaction.

Hua Guo, Changjian Xie, D. Xie, 2011, The Journal of chemical physics.

Communication: full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O.

Joshua W. Allen, W. Green, Hua Guo, 2013, The Journal of chemical physics.

Further insight into the reaction FeO(+) + H2 → Fe(+) + H2O: temperature dependent kinetics, isotope effects, and statistical modeling.

Hua Guo, J. Troe, Anyang Li, 2014, The journal of physical chemistry. A.

Iron cation catalyzed reduction of N2O by CO: gas-phase temperature dependent kinetics.

Jun Yu Li, Hua Guo, J. Troe, 2013, Physical chemistry chemical physics : PCCP.

Mechanistic details of the MnO+ + H2/D2 reaction through temperature-dependent kinetics and statistical modeling

Hua Guo, Changjian Xie, Hanqing Pan, 2019, International Journal of Mass Spectrometry.

Spin-inversion and spin-selection in the reactions FeO(+) + H2 and Fe(+) + N2O.

Hua Guo, J. Troe, N. Shuman, 2015, Physical chemistry chemical physics : PCCP.

Analysis of the Pressure and Temperature Dependence of the Complex-Forming Bimolecular Reaction CH3OCH3 + Fe(.).

Hua Guo, J. Troe, N. Shuman, 2016, The journal of physical chemistry. A.

Statistical modeling of the reactions Fe(+) + N2O → FeO(+) + N2 and FeO(+) + CO → Fe(+) + CO2.

Hua Guo, J. Troe, N. Shuman, 2015, Physical chemistry chemical physics : PCCP.

Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics.

W. Green, Hua Guo, Jun Li, 2013, The Journal of chemical physics.

Ring polymer molecular dynamics calculations of thermal rate constants for the O ( 3 P ) + CH 4 → OH + CH 3 reaction : Contributions of quantum effects

W. Green, Hua Guo, Minghui Yang, 2014 .

Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H2 → HX + H (X = N, O).

Hua Guo, Y. V. Suleimanov, Yongle Li, 2014, The journal of physical chemistry letters.

Rate Coefficient for the (4)Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment.

Hua Guo, Jun Li, Yury V Suleimanov, 2016, The journal of physical chemistry. B.

Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications.

Hua Guo, Y. V. Suleimanov, F. J. Aoiz, 2016, The journal of physical chemistry. A.

Rate Coefficients of the HCl + OH → Cl + H2O Reaction from Ring Polymer Molecular Dynamics.

Hua Guo, Daiqian Xie, Hua Guo, 2016, The journal of physical chemistry. A.

Ab initio determination of potential energy surfaces for the first two UV absorption bands of SO2.

Hua Guo, Linsen Zhou, Changjian Xie, 2013, The Journal of chemical physics.

Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the orientation of the acceptor.

Hua Guo, Qiang Cui, Q. Cui, 2008, Biochemistry.

The near-UV absorber OSSO and its isomers.

P. Schreiner, Hua Guo, Changjian Xie, 2018, Chemical communications.

Quantum calculations of highly excited vibrational spectrum of sulfur dioxide. I. Eigenenergies and assignments up to 15 000 cm−1

Hua Guo, Rongqing Chen, G. Ma, 1999 .

Quasi-classical trajectory study of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface.

Hua Guo, J. Bowman, R. Dawes, 2012, The journal of physical chemistry. A.

Quantum dynamical investigation of product state distributions of the F + CH3OH → HF + CH3O reaction via photodetachment of the F-(HOCH3) anion.

Jun Yu Li, Hua Guo, Jianyi Ma, 2019, The Journal of chemical physics.

Rate coefficients and branching ratio for multi-channel hydrogen abstractions from CH3OH by F

Jun Yu Li, Hua Guo, Changjian Xie, 2019, Chinese Journal of Chemical Physics.

Stereodynamical control of product branching in multi-channel barrierless hydrogen abstraction of CH3OH by F† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc02445j

Hua Guo, Jun Li, D. Lu, 2019, Chemical science.

Accurate Determination of Tunneling-Affected Rate Coefficients: Theory Assessing Experiment.

Hua Guo, Changjian Xie, D. Xie, 2017, The journal of physical chemistry letters.

Quantum mechanical/molecular mechanical studies of zinc hydrolases

Q. Cui, Hua Guo, Dingguo Xu, 2014 .

pH-Dependent reactivity for glycyl-L-tyrosine in carboxypeptidase-A-catalyzed hydrolysis.

Hua Guo, Dingguo Xu, Ruyin Cao, 2011, The journal of physical chemistry. B.

Chebyshev Propagation and Applications to Scattering Problems

Hua Guo, 2004 .

Discrete energy representation and generalized propagation of physical systems

Hua Guo, Rongqing Chen, 1998 .

Resonances of CH2(a 1A1) and their roles in unimolecular and bimolecular reactions.

Hua Guo, Shi Ying Lin, S. Farantos, 2005, The Journal of chemical physics.

Full-dimensional quantum wave packet study of collision-induced vibrational relaxation between para-H2

Hua Guo, Shi Ying Lin, S. Lin, 2003 .

Full-dimensional quantum wave packet study of rotationally inelastic transitions in H2+H2 collision

Hua Guo, Shi Ying Lin, S. Lin, 2002 .

Dynamics of transient species via anion photodetachment.

Hua Guo, R. Continetti, 2017, Chemical Society reviews.

State-to-state mode specificity in H + DOH(νOH = 1) → HD + OH(ν2 = 0) reaction: vibrational non-adiabaticity or local-mode excitation?

Zhigang Sun, Hua Guo, Bin Zhao, 2017, Physical chemistry chemical physics : PCCP.

A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction.

Zhigang Sun, Hua Guo, Bin Zhao, 2016, The Journal of chemical physics.

State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State.

Zhigang Sun, Hua Guo, Bin Zhao, 2015, Journal of the American Chemical Society.

Control of mode/bond selectivity and product energy disposal by the transition state: X + H2O (X = H, F, O(3P), and Cl) reactions.

Hua Guo, B. Jiang, 2013, Journal of the American Chemical Society.

Prediction of mode specificity in 1,3-dipolar cycloadditions using the Sudden Vector Projection model

Hua Guo, Anyang Li, 2015 .

State-to-state reaction dynamics of (18)O+(32)O2 studied by a time-dependent quantum wavepacket method.

Zhigang Sun, Hua Guo, R. Dawes, 2015, The Journal of chemical physics.

SHORT-TIME CHEBYSHEV PROPAGATOR FOR THE LIOUVILLE-VON NEUMANN EQUATION

Hua Guo, Rongqing Chen, 1999 .

Quantum calculations of highly excited vibrational spectrum of sulfur dioxide. II. Normal to local mode transition and quantum stochasticity

Hua Guo, G. Ma, 1999 .

An efficient method to calculate resonance Raman amplitudes via polynomial propagation

Hua Guo, 1998 .

Determination of Eigenstates via Lanczos-Based Forward Substitution and Filter-Diagonalization

Hua Guo, Rongqing Chen, 1997 .

In-Medium Kaon and Antikaon Production and Antikaon Condensation in Neutron Star Matter

Hua Guo, Jianfa Gu, Yu-xin Liu, 2005 .

Nuclear matter and proton halo nuclei in a chiral hadronic model

Hua Guo, Yu-xin Liu, Bo Liu, 2004 .

Non-perturbative time-dependent quantal dynamics of superexchange in electron transfer processes

Hua Guo, Li Liu, K. Lao, 1994 .

Six-dimensional quantum calculations of highly excited vibrational energy levels of hydrogen peroxide and its deuterated isotopomers

Hua Guo, Guobin Ma, Rongqing Chen, 2001 .

An ab initio based full-dimensional potential energy surface for OH + O2⇄ HO3 and low-lying vibrational levels of HO3.

Hua Guo, R. Dawes, Changjian Xie, 2019, Physical chemistry chemical physics : PCCP.

Encoding of vinylidene isomerization in its anion photoelectron spectrum

W. C. Lineberger, D. Yarkony, D. Neumark, 2017, Science.

Imaging Dynamics on the F + H2O → HF + OH Potential Energy Surfaces from Wells to Barriers

Hua Guo, Jun Li, R. Otto, 2014, Science.

Mode specificity in the HF + OH → F + H2O reaction.

Jun Yu Li, Hongwei Song, Hua Guo, 2014, The Journal of chemical physics.

Competition between abstraction and exchange channels in H + HCN reaction: full-dimensional quantum dynamics.

Hua Guo, B. Jiang, 2013, The Journal of chemical physics.

Isotope effect in normal-to-local transition of acetylene bending modes.

Hua Guo, Dingguo Xu, Jianyi Ma, 2012, The Journal of chemical physics.

CALCULATION OF TRANSITION AMPLITUDES WITH A SINGLE LANCZOS PROPAGATION

Hua Guo, D. Xie, Rongqing Chen, 2002 .

Analysis of the HO2 vibrational spectrum on an accurate ab initio potential energy surface.

Hua Guo, B. Jiang, D. Xie, 2007, The journal of physical chemistry. A.

Mode specificity and product energy disposal in unimolecular reactions: insights from the sudden vector projection model.

Hua Guo, Jun Li, 2014, The journal of physical chemistry. A.

An experimental and theoretical study on rotational constants of vibrationally excited CH 2 OO

Jun Li, Hua Guo, Yasuki Endo, 2015 .

UV absorption spectrum and photodissociation channels of the simplest Criegee intermediate (CH2OO).

Hua Guo, B. Jiang, R. Dawes, 2015, Journal of the American Chemical Society.

Accurate nonadiabatic dynamics.

D. Yarkony, Hua Guo, 2016, Physical chemistry chemical physics : PCCP.

State-to-state photodissociation dynamics of H2O in the B-band: competition between two coexisting nonadiabatic pathways.

Hua Guo, B. Jiang, Linsen Zhou, 2013, The journal of physical chemistry. A.

Sorption and redox reactions of As(III) and As(V) within secondary mineral coatings on aquifer sediment grains.

M. Marcus, Hua Guo, J. Davis, 2013, Environmental science & technology.

Mode Specificity in the OH + HO2 → H2O + O2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode.

Hongwei Song, Hua Guo, Jun Li, 2020, Journal of the American Chemical Society.

Theory of photoinduced surface reactions of admolecules

T. Seideman, Hua Guo, P. Saalfrank, 1999 .

Rotational excitation of the interstellar NH2 radical by H2.

Jun Yu Li, Hua Guo, F. Lique, 2017, The Journal of chemical physics.

TWO-DIMENSIONAL WAVE PACKET STUDIES OF PHOTON-STIMULATED DESORPTION OF NO FROM A METAL SURFACE INDUCED BY SINGLE AND MULTIPLE ELECTRONIC EXCITATIONS

Hua Guo, 1997 .

Fermi resonance controlled product branching in the H + HOD reaction.

U. Manthe, Hua Guo, Bin Zhao, 2018, Physical chemistry chemical physics : PCCP.

Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O((3)P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface.

Jun Yu Li, Hua Guo, J. Bowman, 2012, The journal of physical chemistry letters.

Defect-rich hexagonal boron nitride for the simultaneous determination of 4-aminophenol and phenol

Hua Guo, Y. Long, Weifeng Li, 2020 .

Photocyclization reactions of cyclohexa- and cyclopenta-fused pyridinium salts. Factors governing regioselectivity.

Hua Guo, P. Mariano, E. Duesler, 2005, The Journal of organic chemistry.

State-to-state quantum dynamics of the O(3P) + NH(X3Σ(-)) reaction on the three lowest-lying electronic states of HNO/HON.

Hua Guo, Changjian Xie, D. Xie, 2013, The Journal of chemical physics.

State-to-state quantum dynamics of the N(4S) + CH(X2Π) → CN(X2Σ+,A2Π) + H(2S) reactions.

Hua Guo, Changjian Xie, D. Xie, 2013, The Journal of chemical physics.

Quantum and quasiclassical state-to-state dynamics of the NH + H reaction: competition between abstraction and exchange channels.

Zhigang Sun, Dong H. Zhang, Hua Guo, 2011, The Journal of chemical physics.

Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate.

Hua Guo, Dingguo Xu, D. Xie, 2007, Chemical communications.

Enantio- and diastereoselective Michael addition reactions of unmodified aldehydes and ketones with nitroolefins catalyzed by a pyrrolidine sulfonamide.

Jian Wang, Hua Guo, Hao Li, 2006, Chemistry.

Photoelectron-Photofragment Coincidence Studies on the Dissociation Dynamics of the OH-CH4 Complex.

Jun Yu Li, Hua Guo, D. Lu, 2019, The journal of physical chemistry. A.

Theory of photoinduced surface reactions of admolecules

T. Seideman, Hua Guo, P. Saalfrank, 1999 .

Time‐dependent dynamics of methyl iodide photodissociation in the first continuum

G. Schatz, Hua Guo, 1990 .

Hybrid quantum/classical studies of photodissociation and recombination of I2 (A) in rare gas matrices: A linear chain model

Hua Guo, Li Liu, 1996 .

Influence of Renner-Teller Coupling between Electronic States on H + CO Inelastic Scattering.

Hua Guo, R. Dawes, F. Gatti, 2018, The journal of physical chemistry. A.

Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Σ+) by H2

D. Yarkony, U. Manthe, Hua Guo, 2021, Nature Chemistry.

A comparative study of quantum mechanical and classical trajectory calculations for an A + BC collinear non-adiabatic collision

J. P. Braga, Hua Guo, J. Murrell, 1988 .

SO 2 photolysis as a source for sulfur mass-independent isotope signatures in stratospehric aerosols

Andrew R. Whitehill, Hua Guo, B. Jiang, 2014 .

Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction.

U. Manthe, Hongwei Song, Hua Guo, 2016, The Journal of chemical physics.

Mechanism of the Quorum-Quenching Lactonase (AiiA) from Bacillus thuringiensis. 2. Substrate Modeling and Active Site Mutations†

Hua Guo, Dagmar Ringe, Gregory A. Petsko, 2008, Biochemistry.

Direct evidence for the dirac-cone topological surface states in the ternary chalcogenide TlBiSe₂.

Hua Guo, Takashi Takahashi, Y. Ando, 2010, Physical review letters.

Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H_{2} on Ag(111).

R. Maurer, Hua Guo, B. Jiang, 2017, Physical review letters.

Feshbach resonances in the exit channel of the F + CH3OH → HF + CH3O reaction observed using transition-state spectroscopy

D. Neumark, Hua Guo, Jun Li, 2017, Nature Chemistry.

Accurate determination of barrier height and kinetics for the F + H2O → HF + OH reaction.

Jun Yu Li, J. Stanton, Hua Guo, 2013, The journal of physical chemistry. A.

Charge Transfer Doping Induced Conformational Ordering of a Non-Crystalline Conjugated Polymer

Alan K. Thomas, Hua Guo, J. Grey, 2017 .

Density dependence of nucleon radius and mass in the global color symmetry model of QCD with a sophisticated effective gluon propagator

Hua Guo, Yu-xin Liu, Lei Chang, 2005 .

Reevaluation of the density dependence of nucleon radius and mass in the global color symmetry model of QCD

Hua Guo, D. Gao, Yu-xin Liu, 2003, nucl-th/0307058.

Density dependence of nucleon bag constant, radius and mass in an effective field theory model of QCD

Hua Guo, D. Gao, Yu-xin Liu, 2001, hep-ph/0105202.

Combined Experimental-Theoretical Study of the OH + CO → H + CO2 Reaction Dynamics.

Jun Yu Li, Hua Guo, D. Lu, 2018, The journal of physical chemistry letters.

CO2 vibrational state distributions from quasi-classical trajectory studies of the HO + CO → H + CO2 reaction and H + CO2 inelastic collision.

Jun Yu Li, Hua Guo, J. Corchado, 2013, The journal of physical chemistry. A.

Full-dimensional quantum state resolved predissociation dynamics of HCO2 prepared by photodetaching HCO2−

Hua Guo, Jianyi Ma, 2011 .

In situ decoration of Au nanoparticles on carbon nitride using a single-source precursor and its application for the detection of tetracycline.

Hua Guo, Y. Long, Ya Su, 2019, Journal of colloid and interface science.

Relativistic Generalization of Many-Body Correlation Dynamics

Hua Guo, Shun-jin Wang, W. Zuo, 1994 .

Autodetachment from Vibrationally Excited Vinylidene Anions.

Mark A. Johnson, D. Neumark, Hua Guo, 2018, The journal of physical chemistry letters.

Dissipative quantum dynamics in discrete energy representation: Photon-stimulated desorption of NO from metals

Hua Guo, G. Ma, 1999 .

Full-Dimensional Global Potential Energy Surface for the KRb + KRb → K2Rb2* → K2 + Rb2 Reaction with Accurate Long-Range Interactions and Quantum Statistical Calculation of the Product State Distribution under Ultracold Conditions.

Hua Guo, D. Xie, Xixi Hu, 2021, The journal of physical chemistry. A.

Nonadiabatic Electronic Energy Transfer in Chemical Oxygen-Iodine Laser: Powered by Derivative Coupling or Spin-Orbit Coupling?

Hua Guo, D. Xie, Xixi Hu, 2020, The journal of physical chemistry letters.

A Global Full-Dimensional Potential Energy Surface for the K2Rb2 Complex and Its Lifetime.

Hua Guo, R. Dawes, D. Xie, 2020, The journal of physical chemistry letters.

Globally Accurate Full-Dimensional Potential Energy Surface for H2 + HCl Inelastic Scattering.

Hua Guo, Changjian Xie, N. Balakrishnan, 2019, The journal of physical chemistry. A.

First-principles dynamics of collisional intersystem crossing: resonance enhanced quenching of C(1D) by N2.

Hua Guo, D. Xie, Xixi Hu, 2019, Physical chemistry chemical physics : PCCP.

Accurate characterization of the lowest triplet potential energy surface of SO2 with a coupled cluster method.

Hua Guo, B. Poirier, J. Kłos, 2019, The Journal of chemical physics.

Dynamical interference in the vibronic bond breaking reaction of HCO

Hua Guo, R. Dawes, D. Xie, 2019, Science Advances.

A new potential energy surface and state-to-state quantum dynamics of the Li  +  HF → H  +  LiF reaction

Hua Guo, Changjian Xie, Xinguo Liu, 2018, Chemical Physics.

New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X̃(1)A1 and excited C̃(1)B2(2(1)A(')) states of SO2.

Hua Guo, B. Jiang, B. Poirier, 2016, The Journal of chemical physics.

Two-center three-electron bonding in ClNH3 revealed via helium droplet infrared laser Stark spectroscopy: Entrance channel complex along the Cl + NH3 → ClNH2 + H reaction.

Hua Guo, Changjian Xie, G. Douberly, 2016, The Journal of chemical physics.

Selected-ion flow tube temperature-dependent measurements for the reactions of O₂⁺ with N atoms and N₂⁺ with O atoms.

Hua Guo, Anyang Li, N. Shuman, 2015, The Journal of chemical physics.

A scaled ab initio potential energy surface for acetylene and vinylidene

Hua Guo, Joel M. Bowman, Shengli Zou, 2003 .

Vibronic origin of sulfur mass-independent isotope effect in photoexcitation of SO2 and the implications to the early earth’s atmosphere

Hua Guo, Changjian Xie, D. Xie, 2013, Proceedings of the National Academy of Sciences.

Mode and Bond Selectivities in Methane Dissociative Chemisorption: Quasi-Classical Trajectory Studies on Twelve-Dimensional Potential Energy Surface

Hua Guo, B. Jiang, 2013 .

Optical Control of Reactions between Water and Laser-Cooled Be+ Ions.

Hua Guo, Changjian Xie, Anyang Li, 2018, The journal of physical chemistry letters.

Dynamics of CO2 Dissociative Chemisorption on W(110)

Hua Guo, Rongrong Yin, 2022, The Journal of Physical Chemistry C.

Neutrino scattering rates in neutron star matter with Δ isobars

Hua Guo, Yu-xin Liu, Yanjun Chen, 2007 .

Nonadiabatic effects in photodissociation dynamics: A quantum mechanical study of ICN photodissociation in the A continuum

G. Schatz, Hua Guo, 1990 .

The role of the [Btilde]-[Xtilde] conical intersection in the photodissociation of water

Hua Guo, J. Murrell, L. J. Dunne, 1987 .

Isomer-specific kinetics of the C+ + H2O reaction at the temperature of interstellar clouds

Hua Guo, Anyang Li, A. Suits, 2021, Science Advances.

Short- and Long-Time Dynamics of Hydrogen Spillover from a Single Atom Platinum Active Site to the Cu(111) Host Surface

Hua Guo, B. Jiang, Sen Lin, 2022, The Journal of Physical Chemistry C.

Quantum effects in thermal reaction rates at metal surfaces

D. Schwarzer, T. Kitsopoulos, G. B. Park, 2022, Science.

Mineralogical evolution of Fe–Si-rich layers at the olivine-water interface during carbonation reactions

Hua Guo, F. Guyot, K. Knauss, 2015 .

U(VI) and Sr(II) batch sorption and diffusion kinetics into mesoporous silica (MCM-41)

Hua Guo, J. Davis, D. Singer, 2014 .

Transition State Spectroscopy of the F + NH 3 Reaction

D. Neumark, Hua Guo, Marissa L. Weichman, 2022 .

Unexpected indirect dynamics in base-induced elimination.

Jennifer Meyer, Hua Guo, B. Bastian, 2019, Journal of the American Chemical Society.

Stabilizing High Metal Loadings of Thermally Stable Platinum Single Atoms on an Industrial Catalyst Support

A. Datye, Hua Guo, L. Kovarik, 2019, ACS Catalysis.

Multi-strange hadronic systems in a chiral SU(3) quark mean field model

Hua Guo, Z. Y. Zhang, Y. W. Yu, 2002 .

Differential Cross Sections for Cold, State-to-State Spin-Orbit Changing Collisions of NO(v = 10) with Neon.

Hua Guo, A. Suits, Junxiang Zuo, 2022, The journal of physical chemistry. A.

Breakdown of energy transfer gap laws revealed by full-dimensional quantum scattering between HF molecules

Hua Guo, D. Xie, Xixi Hu, 2019, Nature Communications.

Quantum integral cross-section and rate constant of the O(1D) + H2 → OH + H reaction on a new potential energy surface

Hua Guo, Shi Ying Lin, S. Lin, 2004 .

Mechanistic insights into the H + O2 → OH + O reaction from quasi-classical trajectory studies on a new ab initio potential energy surface

G. Lendvay, Hua Guo, D. Xie, 2008 .

A voltammetric sensor for simultaneous determination of hydroquinone and catechol by using a heterojunction prepared from gold nanoparticle and graphitic carbon nitride

Hua Guo, Y. Long, Weifeng Li, 2019, Microchimica Acta.

Impact of Diabolical Singular Points on Nonadiabatic Dynamics and A Remedy: Photodissociation of Ammonia in the First Band.

D. Yarkony, Hua Guo, Y. Guan, 2020, Journal of chemical theory and computation.

Spatially Resolving Ordered and Disordered Conformers and Photocurrent Generation in Intercalated Conjugated Polymer/Fullerene Blend Solar Cells

Alan K. Thomas, Hua Guo, J. Grey, 2014, Chemistry of materials : a publication of the American Chemical Society.

Isotope-selective chemistry in the Be+(2S1/2) + HOD → BeOD+/BeOH+ + H/D reaction.

Hua Guo, Changjian Xie, Anyang Li, 2019, Physical chemistry chemical physics : PCCP.

State-to-state quantum dynamics of O + O2 isotope exchange reactions reveals nonstatistical behavior at atmospheric conditions

Zhigang Sun, Dong H. Zhang, Hua Guo, 2009, Proceedings of the National Academy of Sciences.

Rotational Modulation of Ã2A″-State Photodissociation of HCO via Renner-Teller Nonadiabatic Transitions.

Hua Guo, R. Dawes, D. Xie, 2021, The journal of physical chemistry letters.

Origin of the “odd” behavior in the ultraviolet photochemistry of ozone

Hua Guo, R. Dawes, D. Xie, 2020, Proceedings of the National Academy of Sciences.

Pion-nucleon sigma term in the global color model of QCD

Hua Guo, Yu-xin Liu, Lei Chang, 2005, hep-ph/0508192.

Femtosecond real-time probing of reactions. XIV. Rydberg states of methyl iodide

A. Zewail, Hua Guo, 1994 .

Unraveling the Stereodynamics of Cold Controlled HD-H_{2} Collisions.

Hua Guo, Meng Huang, N. Balakrishnan, 2018, Physical review letters.

The effect of nonadiabatic coupling in the predissociation dynamics of IBr

Hua Guo, 1993 .

Time-independent quantum theory on vibrational inelastic scattering between atoms and open-shell diatomic molecules: Applications to NO + Ar and NO + H scattering.

Hua Guo, Junxiang Zuo, 2020, The Journal of chemical physics.

Advances and New Challenges to Bimolecular Reaction Dynamics Theory.

Hua Guo, Jun Li, Bin Zhao, 2020, The journal of physical chemistry letters.

Doubling of Chebyshev correlation function for calculating narrow resonances using low-storage filter diagonalization

Guohui Li, Hua Guo, 2001 .

Assigning the transition from normal to local vibrational mode in SO2 by periodic orbits

Hua Guo, R. Prosmiti, S. Farantos, 1999 .

Dynamics of the O-Atom Exchange Reaction 16O(3P) + 18O18O(3Σg–) → 16O18O(3Σg–) + 18O(3P) at Hyperthermal Energies

Hua Guo, T. Minton, Jianming Zhang, 2016 .

Stereodynamical Control of Cold Collisions of Polyatomic Molecules with Atoms.

Hua Guo, D. Xie, Dongzheng Yang, 2022, The journal of physical chemistry letters.

Collision‐induced spin‐orbit relaxation of highly vibrationally excited NO near 1 K

G. Groenenboom, Hua Guo, A. Avoird, 2021, Natural Sciences.

Differential Cross Sections for State-to-State Collisions of NO( v = 10) in Near-Copropagating Beams.

G. Groenenboom, Hua Guo, A. Suits, 2019, The journal of physical chemistry letters.

Quasiclassical simulations based on cluster models reveal vibration-facilitated roaming in the isomerization of CO adsorbed on NaCl

Hua Guo, J. Bowman, Apurba Nandi, 2021, Nature Chemistry.

Orbiting resonances in formaldehyde reveal coupling of roaming, radical, and molecular channels

Hua Guo, Changjian Xie, A. Suits, 2021, Science.

A reactant-coordinate-based approach to state-to-state differential cross sections for tetratomic reactions.

Zhigang Sun, Hua Guo, Bin Zhao, 2016, The Journal of chemical physics.

State-to-state differential cross sections for D2 + OH → D + DOH reaction: Influence of vibrational excitation of OH reactant.

Zhigang Sun, Hua Guo, Bin Zhao, 2016, The Journal of chemical physics.

State-to-state quantum dynamics of the H((2)S) + O2(ã(1)Δ(g)) → O((3)P)+OH(X(2)Π) reaction on the first excited state of HO2(Ã(2)A').

Hua Guo, Changjian Xie, D. Xie, 2011, Physical chemistry chemical physics : PCCP.

Time-dependent quantum dynamical study of the photodissociation of hydrochlorous acid

Hua Guo, 1993 .

New Theoretical Results Concerning the Interstellar Abundance of Molecular Oxygen

T. Millar, E. Herbst, Hua Guo, 2008 .

Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111)

Hua Guo, B. Jiang, D. Xie, 2013 .

Potential energy surface stationary points and dynamics of the F- + CH3I double inversion mechanism.

Hua Guo, Jiaxu Zhang, W. Hase, 2017, Physical chemistry chemical physics : PCCP.

Mode-Specific SN2 Reaction Dynamics.

Hongwei Song, Hua Guo, Minghui Yang, 2016, The journal of physical chemistry letters.

Photo-excitation of long-lived transient intermediates in ultracold reactions

Hua Guo, K. Ni, M. Nichols, 2020, Nature Physics.

Steering ultracold reactions through long-lived transient intermediates

Hua Guo, K. Ni, M. Nichols, 2020, 2002.05140.

Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface.

Jun Li, Hua Guo, Hongwei Song, 2016, The Journal of chemical physics.

Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction.

Hua Guo, B. Jiang, Minghui Yang, 2014, The Journal of chemical physics.

Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: a six-dimensional study.

Jun Yu Li, Hongwei Song, Hua Guo, 2014, The Journal of chemical physics.

Temperature dependences for the reactions of O2(-) and O(-) with N and O atoms in a selected-ion flow tube instrument.

Hua Guo, B. Jiang, Yongle Li, 2013, The Journal of chemical physics.

QM/MM studies of the enzyme-catalyzed dechlorination of 4-chlorobenzoyl-CoA provide insight into reaction energetics.

Q. Cui, Hua Guo, D. Dunaway-Mariano, 2004, Journal of the American Chemical Society.

Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics.

D. Yarkony, Hua Guo, H. Meyer, 2022, Journal of chemical theory and computation.

Hydrogen atom collisions with a semiconductor efficiently promote electrons to the conduction band

Xiaoping Zhou, Hua Guo, B. Jiang, 2022, Nature Chemistry.

Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation

Hua Guo, B. Jiang, D. Xie, 2012, Proceedings of the National Academy of Sciences.

An experimental and theoretical investigation of the N(⁴S) + C₂(¹Σg⁺) reaction at low temperature.

Hua Guo, D. Xie, J. Loison, 2014, Physical chemistry chemical physics : PCCP.

Low temperature rate constants for the N(4S) + CH(X2Πr) reaction. Implications for N2 formation cycles in dense interstellar clouds.

V. Wakelam, Hua Guo, Changjian Xie, 2013, Physical chemistry chemical physics : PCCP.

Communication: highly accurate ozone formation potential and implications for kinetics.

Hua Guo, R. Dawes, Jianyi Ma, 2011, The Journal of chemical physics.

Photoabsorption Assignments for the C̃1B2 ← X̃1A1 Vibronic Transitions of SO2, Using New Ab Initio Potential Energy and Transition Dipole Surfaces.

Hua Guo, B. Jiang, B. Poirier, 2017, The journal of physical chemistry. A.

Absorption and resonance emission spectra of SO2(X̃1A1/C̃1B2) calculated from ab initio potential energy and transition dipole moment surfaces

Hua Guo, D. Xie, P. Nachtigall, 2000 .

A combined experimental and theoretical study of resonance emission spectra of SO2(C̃)

Hua Guo, D. Xie, L. Butler, 2000 .

Single atom catalysis poised to transition from an academic curiosity to an industrially relevant technology

A. Datye, Hua Guo, 2021, Nature communications.

Comment on: Time‐dependent Hartree approximation applied to the photodissociation of ICN

G. Schatz, Hua Guo, 1992 .

Multiconfiguration time‐dependent Hartree studies of the Cl2Ne vibrational predissociation dynamics

Hua Guo, J. Fang, 1995 .

Femtosecond reaction dynamics of Rydberg states. Methyl iodide

A. Zewail, Hua Guo, M. Dantus, 1993 .

Quantum Stereodynamics of H2 Scattering from Co(0001): Influence of Reaction Channels

Xiaoping Zhou, F. Martín, Hua Guo, 2019, The Journal of Physical Chemistry C.

State-to-state mode selectivity in the HD + OH reaction: Perspectives from two product channels.

Zhigang Sun, Hua Guo, Bin Zhao, 2016, The Journal of chemical physics.

Cold collisions of rovibrationally excited D$_2$ molecules

Hua Guo, N. Balakrishnan, F. J. Aoiz, 2022, 2212.09204.

Potential energy surfaces for high-energy N + O2 collisions.

D. Truhlar, Hua Guo, Jun Li, 2021, The Journal of chemical physics.

Global Full-Dimensional Potential Energy Surface for the Reaction 23Na87Rb + 23Na87Rb → 23Na2 + 87Rb2 and the Formation Rate and Lifetime of the 23Na287Rb2 Collision Complex.

Hua Guo, D. Xie, Dongzheng Yang, 2022, The journal of physical chemistry. A.

Rainbow scattering in rotationally inelastic collisions of HCl and H2.

Hua Guo, N. Balakrishnan, Junxiang Zuo, 2021, The Journal of chemical physics.

On the mechanism of dimethylarginine dimethylaminohydrolase inactivation by 4-halopyridines.

Thomas W. Linsky, Hua Guo, Zhihong Ke, 2011, Journal of the American Chemical Society.

Ruthenium oxide coated ordered mesoporous carbon nanofiber arrays: a highly bifunctional oxygen electrocatalyst for rechargeable Zn–air batteries

Chao Li, Ping He, Hua Guo, 2016 .

Quark condensates in nuclear matter in the global color symmetry model of QCD

Hua Guo, D. Gao, Yu-xin Liu, 2003, nucl-th/0310006.

Catalytic Mechanism of Class B2 Metallo-β-lactamase*

Hua Guo, Daiqian Xie, Dingguo Xu, 2006, Journal of Biological Chemistry.

Methyl Formate Pathway in Methanol Steam Reforming on Copper: Density Functional Calculations

Hua Guo, D. Xie, Sen Lin, 2011 .

Theoretical studies of dissociative phosphoryl transfer in interconversion of phosphoenolpyruvate to phosphonopyruvate: solvent effects, thio effects, and implications for enzymatic reactions.

D. York, Hua Guo, Dingguo Xu, 2005, The journal of physical chemistry. B.

Pathways for methanol steam reforming involving adsorbed formaldehyde and hydroxyl intermediates on Cu(111): density functional theory studies.

Hua Guo, Gregory K. Smith, D. Xie, 2011, Physical chemistry chemical physics : PCCP.

Highly efficient, one-step macrocyclizations assisted by the folding and preorganization of precursor oligomers.

Hua Guo, Dingguo Xu, B. Gong, 2004, Journal of the American Chemical Society.

Control of chemical reactivity by transition-state and beyond

Hua Guo, Kopin Liu, Hua Guo, 2016, Chemical science.

Infrared Activities of Adsorbed Species on Metal Surfaces: The Puzzle of Adsorbed Methyl (CH3).

Hua Guo, B. Jiang, Xueyao Zhou, 2021, The journal of physical chemistry letters.

CO Hydrogenation on Pd(111): Competition between Fischer–Tropsch and Oxygenate Synthesis Pathways

Hua Guo, D. Xie, Xinxin Ye, 2013 .

Imaging a multidimensional multichannel potential energy surface: Photodetachment of H(-)(NH3) and NH4 (.).

Jun Li, Hua Guo, Hongwei Song, 2016, The Journal of chemical physics.

Dynamics of the Ã-state photodissociation of H2O at 193 nm

Hua Guo, J. Murrell, 1988 .

Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH(X̃/Ã) products in the B-band photodissociation of H2O.

Hua Guo, Linsen Zhou, D. Xie, 2015, The Journal of chemical physics.

State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band.

Hua Guo, B. Jiang, D. Xie, 2012, The Journal of chemical physics.

Communication: state-to-state differential cross sections for H2O(B̃) photodissociation.

Hua Guo, B. Jiang, D. Xie, 2011, The Journal of chemical physics.

Spectroscopic identification of the •SSNO isomers.

P. Schreiner, Hua Guo, Changjian Xie, 2020, The Journal of chemical physics.

Quantum dynamics of ClH2O- photodetachment: Isotope effect and impact of anion vibrational excitation.

Hua Guo, D. Xie, Hailin Zhao, 2018, The Journal of chemical physics.

Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates.

Zhigang Sun, Hua Guo, Zhigang Sun, 2010, The Journal of chemical physics.

Theoretical modeling of photodissociation dynamics of CH3I on LiF(001)

Hua Guo, Zhi‐Hong Huang, 1993 .

The orientation of adsorbed methyl halides on a LiF(001) surface: A Monte Carlo study

Hua Guo, Zhi‐Hong Huang, 1993 .

Fabrication and characterization of titanium‐based lead dioxide electrode by electrochemical deposition with Ti4O7 particles

Hua Guo, Wei Yan, Dan Qiao, 2020, Water environment research : a research publication of the Water Environment Federation.

Low-temperature carbon monoxide oxidation catalysed by regenerable atomically dispersed palladium on alumina

Hua Guo, Boris Kiefer, A. Datye, 2014, Nature Communications.

State-to-state scattering of highly vibrationally excited NO at broadly tunable energies

G. Groenenboom, Hua Guo, Changjian Xie, 2020, Nature Chemistry.

Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band.

D. Yarkony, Hua Guo, Changjian Xie, 2015, The Journal of chemical physics.

Full-dimensional quantum dynamics of vibrationally mediated photodissociation of NH3 and ND3 on coupled ab initio potential energy surfaces: absorption spectra and NH2(Ã(2)A1)/NH2(X̃(2)B1) branching ratios.

D. Yarkony, Hua Guo, Changjian Xie, 2014, The journal of physical chemistry. A.

First principles determination of the NH2∕ND2(Ã,X̃) branching ratios for photodissociation of NH3∕ND3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces.

D. Yarkony, Hua Guo, Xiaolei Zhu, 2012, The Journal of chemical physics.

Computational determination of the Ã state absorption spectrum of NH3 and of ND3 using a new quasi-diabatic representation of the X and Ã states and full six-dimensional quantum dynamics.

D. Yarkony, Hua Guo, Xiaolei Zhu, 2012, The Journal of chemical physics.

Full-dimensional quantum dynamics of A-state photodissociation of ammonia: absorption spectra.

Hua Guo, D. Xie, Wenzhen Lai, 2008, The Journal of chemical physics.

Quantum Dynamics in Photodetachment of Polyatomic Anions

Hua Guo, Jianyi Ma, 2018 .

A nine-dimensional global potential energy surface for NH4(X(2)A(1)) and kinetics studies on the H + NH3↔ H2 + NH2 reaction.

Jun Li, Hua Guo, Hua Guo, 2014, Physical chemistry chemical physics : PCCP.

Dissection of the multichannel reaction of acetylene with atomic oxygen: from the global potential energy surface to rate coefficients and branching dynamics.

Hua Guo, Daiqian Xie, Xixi Hu, 2019, Physical chemistry chemical physics : PCCP.

A refined near-equilibrium potential energy surface and the absorption spectrum of OClO(Ã2A2)

Hua Guo, D. Xie, 1999 .

Design of Effective Catalysts for Selective Alkyne Hydrogenation by Doping of Ceria with a Single-Atom Promotor.

A. Datye, Hua Guo, E. Peterson, 2018, Journal of the American Chemical Society.

First-Principles Investigations of Metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) Doped Hexagonal Boron Nitride Nanosheets: Stability and Catalysis of CO Oxidation

Hua Guo, Xinxin Ye, Sen Lin, 2013 .

Synthesis of Nickel‐Doped Ceria Catalysts for Selective Acetylene Hydrogenation

A. Datye, K. Artyushkova, Hua Guo, 2019, ChemCatChem.

Theoretical Insight into the Reaction Mechanism of Ethanol Steam Reforming on Co(0001)

Hua Guo, Xinxin Ye, Sen Lin, 2015 .

Environmentally benign synthesis of a PGM-free catalyst for low temperature CO oxidation

A. Datye, Hua Guo, E. Peterson, 2020 .

Communication: Enhanced dissociative chemisorption of CO2 via vibrational excitation.

Hua Guo, Bin Jiang, Hua Guo, 2016, The Journal of chemical physics.

Theory of desorption induced by electronic transitions. II. The strong interaction regime

T. Seideman, Hua Guo, 1997 .

Perturbative treatments of photo-stimulated desorption and dissociation on metal surfaces induced by single and multiple electronic transitions

Hua Guo, Li Liu, 1997 .

Dynamics of rare gas desorption from Pt(111) induced by collisions with photogenerated hot oxygen atoms

Hua Guo, D. Xie, 2000 .

Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections.

D. Yarkony, Hua Guo, Changjian Xie, 2017, Journal of chemical theory and computation.

Nonadiabatic tunneling via conical intersections and the role of the geometric phase

D. Yarkony, Hua Guo, Changjian Xie, 2017 .

Towards bridging the structure gap in heterogeneous catalysis: the impact of defects in dissociative chemisorption of methane on Ir surfaces.

Hua Guo, Yaolong Zhang, B. Jiang, 2021, Physical chemistry chemical physics : PCCP.

Active vs. spectator modes in nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state.

Hua Guo, Changjian Xie, 2018, The Journal of chemical physics.

NH(X3Sigma) + H/D(2S) --> H(2S) + NH/ND(X3Sigma) exchange reactions: state-to-state quantum scattering and applicability of statistical model.

Zhigang Sun, Dong H. Zhang, Hua Guo, 2009, The Journal of chemical physics.

A new ab initio potential-energy surface of HO2(X2A") and quantum studies of HO2 vibrational spectrum and rate constants for the H + O2 <--> O + OH reactions.

Dong H. Zhang, Hua Guo, D. Xie, 2005, The Journal of chemical physics.

Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane.

Jun Li, Hua Guo, Hua Guo, 2016, The journal of physical chemistry. A.

Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.

Jun Li, Hua Guo, Jun Yu Li, 2015, The Journal of chemical physics.

Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach

Bin Jiang, Hua Guo, Jun Li, 2016 .

Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity.

Hua Guo, Bin Jiang, Daiqian Xie, 2016, Chemical Society reviews.

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system.

Jun Li, Hua Guo, Daiqian Xie, 2015, The Journal of chemical physics.

The sudden vector projection model for reactivity: mode specificity and bond selectivity made simple.

Hua Guo, B. Jiang, 2014, Accounts of chemical research.

A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration

Hua Guo, Minghui Yang, Jun Li, 2014, Theoretical Chemistry Accounts.

Mode Specificity, Bond Selectivity, and Product Energy Disposal in X + CH4/CHD3 (X=H, F, O(3P), Cl, and OH) Hydrogen Abstraction Reactions: Perspective from Sudden Vector Projection Model

Hua Guo, B. Jiang, 2014 .

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model.

Hua Guo, B. Jiang, 2013, The Journal of chemical physics.

Energy localization in molecules, bifurcation phenomena, and their spectroscopic signatures: the global view.

Hua Guo, M. Joyeux, R. Schinke, 2009, Chemical reviews.

Quasi-classical trajectory study of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface.

Jun Li, Hua Guo, Daiqian Xie, 2012, The Journal of chemical physics.

A global ab initio potential energy surface for HNO (a3A") and quantum mechanical studies of vibrational states and reaction dynamics.

Hua Guo, Changjian Xie, D. Xie, 2011, The Journal of chemical physics.

State-to-state quantum dynamics of the O(3P)+OH(2Pi)-->H(2S)+O2(3Sigma(g)-) reaction.

Zhigang Sun, Dong H. Zhang, Hua Guo, 2010, The Journal of chemical physics.

Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations.

Zhigang Sun, Hua Guo, Zhigang Sun, 2009, The Journal of chemical physics.

A new ab initio potential-energy surface for NH2(X 2A") and quantum studies of NH2 vibrational spectrum and rate constant for the N(2D)+H2-->NH+H reaction.

Hua Guo, D. Xie, Shulan Zhou, 2008, The Journal of chemical physics.

Nonstatistical behavior of reactive scattering in the (18)O+(32)O(2) isotope exchange reaction.

G. Lendvay, Hua Guo, K. Boering, 2007, Journal of the American Chemical Society.

Quantum statistical study of O + O2 isotopic exchange reactions: cross sections and rate constants.

Hua Guo, S. Lin, 2006, The journal of physical chemistry. A.

Quantum mechanical rate constants for H + O2 <--> O + OH and H + O2 --> HO2 reactions.

Hua Guo, Edward J. Rackham, S. Lin, 2006, The journal of physical chemistry. A.

A wave packet based statistical approach to complex-forming reactions.

Hua Guo, S. Lin, 2004, The Journal of chemical physics.

Precision test of statistical dynamics with state-to-state ultracold chemistry

Hua Guo, D. Xie, K. Ni, 2020, Nature.

Quantum mechanical/molecular mechanical study of anthrax lethal factor catalysis

Hua Guo, Dingguo Xu, Gregory K. Smith, 2011 .

Stereodynamical Control of a Quantum Scattering Resonance in Cold Molecular Collisions.

Hua Guo, M. Brouard, N. Balakrishnan, 2019, Physical review letters.

Competition between the H- and D-atom transfer channels in the H2O+ + HD reaction: reduced-dimensional quantum and quasi-classical studies.

Hongwei Song, Hua Guo, Minghui Yang, 2017, Physical chemistry chemical physics : PCCP.

Quantum wave packet study of reactive and inelastic scattering between C(1D) and H2

Hua Guo, S. Lin, 2003 .

Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium.

Hua Guo, Linsen Zhou, Yongle Li, 2017, The Journal of chemical physics.

Global analytical potential energy surfaces for HO2(X2A") based on high-level ab initio calculations.

H. Rabitz, G. Lendvay, Hua Guo, 2007, The Journal of chemical physics.

A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states.

Hua Guo, R. Dawes, S. Ndengué, 2016, The Journal of chemical physics.

Temperature-dependent kinetics of charge transfer, hydrogen-atom transfer, and hydrogen-atom expulsion in the reaction of CO+ with CH4 and CD4.

Hua Guo, N. Shuman, A. Viggiano, 2014, The journal of physical chemistry. A.

Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O(+) + H2 (D2) reactions in the collision energy range of 0.04-10.00 eV.

Hongwei Song, Hua Guo, Anyang Li, 2016, Physical chemistry chemical physics : PCCP.

Temperature-dependent kinetic measurements and quasi-classical trajectory studies for the OH(+) + H2/D2 → H2O(+)/HDO(+) + H/D reactions.

Hua Guo, Oscar Martinez, Hua Guo, 2015, The Journal of chemical physics.

Experimental and theoretical kinetics for the H2O+ + H2/D2 → H3O+/H2DO+ + H/D reactions: observation of the rotational effect in the temperature dependence.

Hua Guo, Oscar Martinez, Hua Guo, 2014, The journal of physical chemistry. A.

A full-dimensional global potential energy surface of H3O+(ã(3)A) for the OH+(X̃(3)Σ(-)) + H2(X̃(1)Σ(g)(+)) → H(2S) + H2O+(X̃(2)B1) reaction.

Hua Guo, Hua Guo, Anyang Li, 2014, The journal of physical chemistry. A.

Reactions : Observation of the Rotational E ff ect in the Temperature Dependence

Hua Guo, Anyang Li, N. Shuman, 2014 .

Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde.

D. Yarkony, Hua Guo, Changjian Xie, 2020, The journal of physical chemistry. A.

Stretching vibration is a spectator in nucleophilic substitution

Hua Guo, Anyang Li, M. Stei, 2018, Science Advances.

Surprising behaviors in the temperature dependent kinetics of diatomic interhalogens with anions and cations.

Hua Guo, N. Shuman, A. Viggiano, 2017, The Journal of chemical physics.

Probing the rate-determining region of the potential energy surface for a prototypical ion–molecule reaction

Hua Guo, Changjian Xie, N. Shuman, 2018, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Competition between Proton Transfer and Proton Isomerization in the N2 + HOC+ Reaction on an Ab Initio-Based Global Potential Energy Surface.

Hua Guo, Changjian Xie, Q. Yao, 2019, The journal of physical chemistry. A.

Quantum Dynamics of Vinylidene Photodetachment on an Accurate Global Acetylene-Vinylidene Potential Energy Surface.

Hua Guo, Huixian Han, Hua Guo, 2015, The journal of physical chemistry. A.

Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization.

Hua Guo, Huixian Han, Hua Guo, 2014, The Journal of chemical physics.

Calculated vibrational states of ozone up to dissociation.

T. Carrington, Zhigang Sun, Hua Guo, 2016, The Journal of chemical physics.

Communication: An accurate global potential energy surface for the ground electronic state of ozone.

Hua Guo, B. Jiang, R. Dawes, 2013, The Journal of chemical physics.

State-Resolved Quantum Dynamics of Photodetachment of HCO2(-)/DCO2(-) on an Accurate Global Potential Energy Surface.

Jun Li, Hua Guo, Jun Yu Li, 2015, The journal of physical chemistry. A.

Theoretical study of predissociation dynamics of HCN/DCN in their first absorption bands

Hua Guo, Dingguo Xu, D. Xie, 2002 .

A wave‐packet study on nonadiabatic transition dynamics in photodissociation: The importance of parent bending motion

Hua Guo, 1992 .

Cold Collisions of Ro-Vibrationally Excited D2 Molecules.

Hua Guo, N. Balakrishnan, F. J. Aoiz, 2023, The journal of physical chemistry. A.

Determining reaction pathways at low temperatures by isotopic substitution: the case of BeD + + H2O

Hua Guo, Bin Zhao, W. C. Campbell, 2021, New Journal of Physics.

Reactive and Nonreactive Feshbach Resonances Accessed by Photodetachment of FH2O(-).

Hua Guo, Jianyi Ma, 2015, The journal of physical chemistry letters.

Kinetic isotope effect of the (16)O + (36)O2 and (18)O + (32)O2 isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket study.

Zhigang Sun, Hua Guo, R. Dawes, 2015, The Journal of chemical physics.

State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface.

Zhigang Sun, Hua Guo, Anyang Li, 2013, Physical chemistry chemical physics : PCCP.

Communication: Rigorous quantum dynamics of O + O2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients.

Zhigang Sun, Hua Guo, B. Jiang, 2014, The Journal of chemical physics.

High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO).

Jun Li, Hua Guo, Richard Dawes, 2014, The journal of physical chemistry letters.

Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio.

Hua Guo, Hongwei Song, Yunpeng Lu, 2015, The journal of physical chemistry. A.

Vibrational and Rotational Mode Specificity in The Cl + H2O → HCl + OH Reaction: A Quantum Dynamical Study.

Hua Guo, Hongwei Song, Hongwei Song, 2015, The journal of physical chemistry. A.

From ab initio potential energy surfaces to state-resolved reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O((3)P)] reactions.

Jun Li, Hua Guo, Hongwei Song, 2015, The journal of physical chemistry. A.

Mode specificity in bond selective reactions F + HOD → HF + OD and DF + OH.

Hua Guo, Hongwei Song, Hongwei Song, 2015, The Journal of chemical physics.

Insights into the bond-selective reaction of Cl + HOD(n(OH)) → HCl + OD.

Jun Li, Hua Guo, Hongwei Song, 2015, Physical chemistry chemical physics : PCCP.

Vibrationally Promoted Dissociation of Water on Ni(111)

Hua Guo, Bin Jiang, Hua Guo, 2014, Science.

Reactant vibrational excitations are more effective than translational energy in promoting an early-barrier reaction F + H2O → HF + OH.

Hua Guo, B. Jiang, Jun Li, 2013, Journal of the American Chemical Society.

Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: influence of reactant internal excitations on H + H2O → OH + H2.

Hua Guo, B. Jiang, D. Xie, 2011, The Journal of chemical physics.

A nine-dimensional ab initio global potential energy surface for the H₂O⁺ + H₂ → H₃O⁺ + H reaction.

Hua Guo, Hua Guo, Anyang Li, 2014, The Journal of chemical physics.

Observation of resonances in the transition state region of the F + NH3 reaction using anion photoelectron spectroscopy

D. Neumark, Hua Guo, Marissa L. Weichman, 2022, Nature Chemistry.

Full-Dimensional Quantum Calculations of Vibrational Levels of NH4(+) and Isotopomers on An Accurate Ab Initio Potential Energy Surface.

Hua Guo, Hua-Gen Yu, Huixian Han, 2016, The journal of physical chemistry. A.

Near spectroscopically accurate ab initio potential energy surface for NH4(+) and variational calculations of low-lying vibrational levels.

Jun Li, Hua Guo, Hongwei Song, 2015, The journal of physical chemistry. A.

An ab initio potential energy surface and predissociative resonances of HArF.

Hua Guo, D. Xie, Hui Li, 2004, The Journal of chemical physics.

A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2O.

Hua Guo, Bin Zhao, D. Xie, 2017, Physical chemistry chemical physics : PCCP.

State‐to‐state quantum reactive scattering in four‐atom systems

Hua Guo, Bin Zhao, Hua Guo, 2017 .

Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal.

Zhigang Sun, Hua Guo, Bin Zhao, 2015, The Journal of chemical physics.

Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: a quasi-classical trajectory study.

Jun Li, Hua Guo, Hua Guo, 2015, The Journal of chemical physics.

Mode specificity in the HCl + OH → Cl + H2O reaction: Polanyi's rules vs sudden vector projection model.

Hua Guo, Hongwei Song, Hongwei Song, 2015, The journal of physical chemistry. A.

Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O.

Jun Li, Hua Guo, Richard Dawes, 2013, The Journal of chemical physics.

Contributions of long-range electrostatic interactions to 4-chlorobenzoyl-CoA dehalogenase catalysis: a combined theoretical and experimental study.

Hua Guo, D. Dunaway-Mariano, Dingguo Xu, 2006, Biochemistry.

Electrostatic influence of active‐site waters on the nucleophilic aromatic substitution catalyzed by 4‐chlorobenzoyl‐CoA dehalogenase

Hua Guo, Dingguo Xu, 2005, FEBS letters.

A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase.

Q. Cui, Hua Guo, Jiali Gao, 2004, Chemical communications.

Symmetry-adapted filter diagonalization: Calculation of the vibrational spectrum of planar acetylene from correlation functions

Hua Guo, J. Muckerman, Rongqing Chen, 1998 .

A linear chain hybrid quantum/classical model for the photodissociation and recombination of I2(A) in rare gas matrices

Hua Guo, Li Liu, 1995 .

Quantum/classical hybrid dynamics of I2(A) photodissociation and recombination in matrix Ar, linear chain model

Hua Guo, Li Liu, 1995 .

Temperature and Pressure Dependences of the Reactions of Fe+ with Methyl Halides CH3X (X = Cl, Br, I): Experiments and Kinetic Modeling Results.

Hua Guo, J. Troe, N. Shuman, 2017, The journal of physical chemistry. A.

Activation of methane by FeO+: determining reaction pathways through temperature-dependent kinetics and statistical modeling.

Hua Guo, J. Troe, N. Shuman, 2014, The journal of physical chemistry. A.

Effects of vibrational excitation on the F + H2O → HF + OH reaction: dissociative photodetachment of overtone-excited [F–H–OH]– † †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03364h Click here for additional data file.

Hua Guo, Jun Li, R. Otto, 2017, Chemical science.

Validity of a hybrid quantum/classical approach in photodissociation/recombination of I2 in rare gas matrices

Hua Guo, Li Liu, 1996 .

Stereodynamic control of overlapping resonances in cold molecular collisions

Hua Guo, Changjian Xie, N. Balakrishnan, 2020, 2005.06129.

Communication: the origin of rotational enhancement effect for the reaction of H2O(+) + H2 (D2).

Hua Guo, Bo Xiong, Kai-Chung Lau, 2014, The Journal of chemical physics.

Effects of reactant rotational excitation on H + O2--> OH + O reaction rate constant: quantum wave packet, quasi-classical trajectory and phase space theory calculations.

G. Lendvay, Hua Guo, D. Xie, 2009, Physical chemistry chemical physics : PCCP.

Quantum dynamics of the H + O2 --> O + OH reaction on an accurate ab initio potential energy surface.

Hua Guo, D. Xie, P. Honvault, 2006, The journal of physical chemistry. B.

Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (Ã (2)A(')) state of HO(2).

Hua Guo, R. Dawes, A. Jasper, 2010, The Journal of chemical physics.

State-to-state dynamics of H + O2 reaction, evidence for nonstatistical behavior.

Zhigang Sun, G. Lendvay, Hua Guo, 2008, Journal of the American Chemical Society.

Differential and integral cross sections for the H + O2 --> OH + O combustion reaction.

Hua Guo, Daiqian Xie, Pascal Honvault, 2007, The journal of physical chemistry. A.

Revelation of non-statistical behavior in HO2 vibration by a new ab initio potential energy surface.

Hua Guo, D. Xie, S. Lin, 2006, The Journal of chemical physics.

Full-dimensional characterization of photoelectron spectra of HOCO(-) and DOCO(-) and tunneling facilitated decay of HOCO prepared by anion photodetachment.

Hua Guo, Jun Li, Jun Wang, 2014, The Journal of chemical physics.

A Quasi-Diabatic Representation of the 1,21A States of Methylamine.

D. Yarkony, Hua Guo, Changjian Xie, 2019, The journal of physical chemistry. A.

Effects of reactant rotational excitation on reactivity: perspectives from the sudden limit.

Jun Yu Li, Hua Guo, B. Jiang, 2014, The Journal of chemical physics.

Vibrational mode-specificity in the dynamics of the Cl + C2H6 → HCl + C2H5 reaction.

Hua Guo, Jun Li, G. Czakó, 2021, The Journal of chemical physics.

Reactions of C(1D) with H2 and its deuterated isotopomers, a wave packet study.

Hua Guo, S. Lin, 2004, The Journal of chemical physics.

An ab initio global potential-energy surface for NH2(A(2)A') and vibrational spectrum of the Renner-Teller A(2)A'-X(2)A" system.

Hua Guo, D. Xie, Shulan Zhou, 2009, The Journal of chemical physics.

Theoretical studies of rotation induced Fermi resonances in HOCl

Hua Guo, J. Bowman, Rongqing Chen, 1999 .

A low-storage filter-diagonalization method to calculate expectation values of operators non-commutative with the Hamiltonian: Vibrational assignment of HOCl

Hua Guo, Rongqing Chen, 1999 .

Vibrational energy levels of the S 0 and S 1 states of formaldehyde using an accurate ab initio based global diabatic potential energy matrix

D. Yarkony, Hua Guo, Changjian Xie, 2021, Molecular Physics.

State-to-state quantum dynamics of the H + LiF → Li + HF reaction on an accurate ab initio potential energy surface

Hua Guo, Changjian Xie, Xinguo Liu, 2018, Chemical Physics.

Evolution of quantum system in order domain of Chebyshev operator

Hua Guo, Rongqing Chen, 1996 .

Exact quantum mechanical calculations of rovibrational energy levels of hydrogen peroxide (HOOH)

Hua Guo, S. Lin, 2003 .

The CO oxidation mechanism and reactivity on PdZn alloys.

A. Datye, Hua Guo, Gregory K. Smith, 2013, Physical chemistry chemical physics : PCCP.

On the mechanism of alkyne hydrogenation catalyzed by Ga-doped ceria

Hua Guo, Sen Lin, Shulan Zhou, 2019, Journal of Catalysis.

Characterization of purified New Delhi metallo-β-lactamase-1.

Hua Guo, Shanshan Wu, Walter Fast, 2011, Biochemistry.

Promoted Dissociation of Water on Ni

Hua Guo, B. Jiang, R. Beck, 2014 .

Thermally Stable and Regenerable Platinum–Tin Clusters for Propane Dehydrogenation Prepared by Atom Trapping on Ceria

A. Datye, K. Artyushkova, B. Weckhuysen, 2017, Angewandte Chemie.

Ab initio QM/MM free-energy studies of arginine deiminase catalysis: the protonation state of the Cys nucleophile.

Hua Guo, Daiqian Xie, Yingkai Zhang, 2011, The journal of physical chemistry. B.

Kinetic analysis of Pseudomonas aeruginosa arginine deiminase mutants and alternate substrates provides insight into structural determinants of function.

O. Herzberg, R. Wu, Hua Guo, 2006, Biochemistry.

The electrostatic driving force for nucleophilic catalysis in L-arginine deiminase: a combined experimental and theoretical study.

Hua Guo, D. Dunaway-Mariano, Dingguo Xu, 2008, Biochemistry.

Preparation of Single-Stranded DNA for Pyrosequencing by Linear-after-the-Exponential-Polymerase Chain Reaction

Hua Guo, Huiyong Yang, Zhi-yao Chen, 2009 .

THEORETICAL STUDIES OF $\tilde{A}{}^1A^{\prime\prime}\to\tilde{X}{}^1 A^\prime$ RESONANCE EMISSION SPECTRA OF HCN/DCN USING SINGLE LANCZOS PROPAGATION METHOD

Hua Guo, Dingguo Xu, D. Xie, 2003 .

On the convergence scaling laws of Lanczos and Chebyshev recursion methods

Hua Guo, Rongqing Chen, 2003 .

Effect of spectral range on convergence in Lanczos algorithm, a numerical study

Hua Guo, Rongqing Chen, 2003 .

Quantum calculation of highly excited vibrational energy levels of CS2(X) on a new empirical potential energy surface and semiclassical analysis of 1:2 Fermi resonance.

Hua Guo, D. Xie, Rongqing Chen, 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

A single Lanczos propagation method for calculating transition amplitudes. III. S-matrix elements with a complex-symmetric Hamiltonian

Guohui Li, Hua Guo, Shenmin Li, 2001 .

A single Lanczos propagation method for calculating transition amplitudes. II. Modified QL and symmetry adaptation

Hua Guo, Rongqing Chen, 2001 .

Comparison of Chebyshev, Faber, and Lanczos propagation-based methods for calculating resonances

Hua Guo, D. Xie, Rongqing Chen, 2000 .

A single Lanczos propagation method for calculating transition amplitudes

Hua Guo, Rongqing Chen, Hua Guo, 1999 .

The Chebyshev propagator for quantum systems

Hua Guo, Rongqing Chen, Hua Guo, 1999 .

Extended symmetry-adapted discrete variable representation and accelerated evaluation of Ĥψ

Hua Guo, Rongqing Chen, 1999 .

Full-dimensional quantum calculation of the vibrational energy / levels of hydrogen peroxide HOOH

Hua Guo, Guobin Ma, Rongqing Chen, 2000 .

Target-field method for MRI biplanar gradient coil design

Hua Guo, Donglin Zu, Hua Guo, 2007 .

Chiral symmetry restoration of nuclear matter

Hua Guo, Y. Dong, Z. Y. Zhang, 2002 .

Quark and gluon condensates in nuclear matter with Brown-Rho scaling

Hua Guo, Shu-Di Yang, Yuxin Liu, 2001 .

Statistical quantum mechanical approach to diatom-diatom capture dynamics and application to ultracold KRb + KRb reaction.

Hua Guo, D. Xie, Xixi Hu, 2020, The Journal of chemical physics.

Quantum Wave Packet Treatment of Cold Nonadiabatic Reactive Scattering at the State-To-State Level.

Zhigang Sun, Hua Guo, Maodu Chen, 2021, The journal of physical chemistry. A.

QM/MM studies of monozinc β-lactamase CphA suggest that the crystal structure of an enzyme-intermediate complex represents a minor pathway.

Hua Guo, Shanshan Wu, Dingguo Xu, 2010, Journal of the American Chemical Society.

Theoretical characterization of reaction dynamics in the gas phase and at interfaces

Hua Guo, 2012, Theoretical Chemistry Accounts.

Effect of vibrational relaxation on DIET: a density matrix treatment

Hua Guo, G. Ma, 2000 .

A coherent transition model for photodesorption from metals: NH3/Cu

T. Seideman, Hua Guo, Li Liu, 1996 .

Correlating DFT Calculations with CO Oxidation Reactivity on Ga-Doped Pt/CeO2 Single-Atom Catalysts

A. Datye, Hua Guo, Yong Wang, 2018, The Journal of Physical Chemistry C.

Synthesis and Characterization of Cerium Oxide Quantum Dots Loaded Biodegradable Dextran Matrix for Effective Pain Management

Hua Guo, Gangquan Chen, Tao Liu, 2019, Journal of Cluster Science.

First-Principles Insights into Adiabatic and Nonadiabatic Vibrational Energy-Transfer Dynamics during Molecular Scattering from Metal Surfaces: The Importance of Surface Reactivity.

Xiaoping Zhou, Hua Guo, B. Jiang, 2022, The journal of physical chemistry letters.

Diffraction of CH4 from a Metal Surface.

Hua Guo, Linsen Zhou, D. Farías, 2019, The journal of physical chemistry letters.

Origin of Steric Effects in Methane Dissociative Chemisorption

Hua Guo, B. Jiang, 2016 .

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions.

Hua Guo, Bin Jiang, Hua Guo, 2014, The Journal of chemical physics.

Bond dissociation energy of Au2 +: A guided ion beam and theoretical investigation.

Hua Guo, P. Armentrout, Cameron J. Owen, 2019, The Journal of chemical physics.

Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface.

Hua Guo, Jun Li, Changjian Xie, 2017, Physical chemistry chemical physics : PCCP.

The ortho-to-para ratio of H2Cl+: Quasi-classical trajectory calculations and new simulations in light of new observations

E. Herbst, Hua Guo, S. Muller, 2017, 1708.08980.

Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes.

Hua Guo, Bin Jiang, Bin Zhao, 2017, The journal of physical chemistry. A.

Calculations of the active mode and energetic barrier to electron attachment to CF3 and comparison with kinetic modeling of experimental results.

Hua Guo, J. Troe, N. Shuman, 2016, Physical chemistry chemical physics : PCCP.

An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2.

Hua Guo, R. Dawes, Jun Li, 2016, Physical chemistry chemical physics : PCCP.

Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution 0.25 cm(-1) and new assignments of bands 2ν9 and ν5.

Jun Li, Hua Guo, Jun Yu Li, 2015, The Journal of chemical physics.

Barrier crossing in a dissipative environment: a reduced density matrix treatment of STM-induced atom transfer dynamics

Hua Guo, G. Ma, 2000 .

Quantum mechanical studies of photodesorption of ammonia from a metal surface: Isotope effects, final state distributions, and desorption mechanisms

T. Seideman, Hua Guo, 1995 .

WAVE PACKET DYNAMICS OF PHOTON- AND ELECTRON-STIMULATED DESORPTION OF AMMONIA FROM SURFACES

Hua Guo, 1995 .

Recent Advances in Quantum Dynamics of Bimolecular Reactions.

Hua Guo, Dong H. Zhang, Hua Guo, 2016, Annual review of physical chemistry.

Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane

Hua Guo, Yongle Li, 2012, Theoretical Chemistry Accounts.

Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications.

Hua Guo, Y. V. Suleimanov, F. J. Aoiz, 2016, The journal of physical chemistry. A.

Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO

Hua Guo, B. Jiang, Jun Li, 2013 .

Vibrational enhancement in the dynamics of ammonia dissociative chemisorption on Ru(0001).

Hua Guo, Minghui Yang, D. Xie, 2018, The Journal of chemical physics.

Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone

Hua Guo, D. Xie, K. Peterson, 2000 .

Direct Dynamics Simulations of Hyperthermal O(3P) Collisions with Pristine, Defected, Oxygenated, and Nitridated Graphene Surfaces

Hua Guo, W. Hase, T. Minton, 2021 .

Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations.

Hua Guo, W. Hase, T. Minton, 2020, The Journal of chemical physics.

Low temperature rate constants for the N + CN → N2 + C reaction: two-dimensional quantum capture calculations on an accurate potential energy surface.

Hua Guo, R. Dawes, Jianyi Ma, 2012, Physical chemistry chemical physics : PCCP.

Potential-energy functions for the ground states of CO2, CS2 and OCS, and dynamical calculations on the reaction O(1D)+ CS(1Σ+)→ S(1D)+ CO(1Σ+)

Hua Guo, J. Murrell, 1987 .

Au2+ cannot catalyze conversion of methane to ethene at low temperature

Hua Guo, P. Armentrout, Cameron J. Owen, 2019, Catalysis Science & Technology.

Capture of SO3 isomers in the oxidation of sulfur monoxide with molecular oxygen.

P. Schreiner, Hua Guo, Changjian Xie, 2018, Chemical communications.

The puzzle of rapid hydrogen oxidation on Pt(111)

T. Kitsopoulos, Hua Guo, D. Auerbach, 2021, Molecular Physics.

Influence of Step Defects on Methanol Decomposition: Periodic Density Functional Studies on Pd(211) and Kinetic Monte Carlo Simulations

Hua Guo, Caijin Huang, Linsen Zhou, 2013 .

Initial steps in methanol steam reforming on PdZn and ZnO surfaces: Density functional theory studies

A. Datye, Hua Guo, Gregory K. Smith, 2011 .

First-principles study of the methyl formate pathway of methanol steam reforming on PdZn(1 1 1) with comparison to Cu(1 1 1)

Hua Guo, D. Xie, Sen Lin, 2012 .

Pathways of Methanol Steam Reforming on PdZn and Comparison with Cu

Hua Guo, D. Xie, Sen Lin, 2011 .

Enabling complete multichannel nonadiabatic dynamics: A global representation of the two-channel coupled, 1,21A and 13A states of NH3 using neural networks.

D. Yarkony, Hua Guo, Y. Guan, 2021, The Journal of chemical physics.

Many-Body Permutationally-Invariant-Polynomial Neural-Network Potential Energy Surface for N4.

D. Truhlar, Hua Guo, Jun Li, 2020, Journal of chemical theory and computation.

Extending the Representation of Multistate Coupled Potential Energy Surfaces to Include Properties Operators Using Neural Networks: Application to the 1,21A States of Ammonia.

D. Yarkony, Hua Guo, Y. Guan, 2019, Journal of chemical theory and computation.

Dynamics in reactions on metal surfaces: A theoretical perspective.

Hua Guo, B. Jiang, 2019, The Journal of chemical physics.

Steric Effects in CO Oxidation on Pt(111) by Impinging Oxygen Atoms Lead to an Exclusive Hot Atom Mechanism

Hua Guo, Linsen Zhou, Qisheng Wu, 2019, The Journal of Physical Chemistry C.

Communication: Fingerprints of reaction mechanisms in product distributions: Eley-Rideal-type reactions between D and CD3/Cu(111).

Hua Guo, B. Jiang, Linsen Zhou, 2018, The Journal of chemical physics.

Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl-Au(111) → HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs.

Hua Guo, B. Jiang, Xueyao Zhou, 2018, The Journal of chemical physics.

First-Principles Insights into Ammonia Decomposition Catalyzed by Ru Clusters Anchored on Carbon Nanotubes: Size Dependence and Interfacial Effects

Hua Guo, Sen Lin, Shulan Zhou, 2018 .

Au@Cu2O core-shell structure for high sensitive non-enzymatic glucose sensor

Hua Guo, Hua Guo, Y. Long, 2018 .

Six-dimensional quantum dynamics for dissociative chemisorption of H2 and D2 on Ag(111) on a permutation invariant potential energy surface.

Hua Guo, Bin Jiang, Hua Guo, 2014, Physical chemistry chemical physics : PCCP.

Dynamics of carbon monoxide dissociation on Co(112[combining macron]0).

Hua Guo, B. Jiang, D. Xie, 2017, Physical chemistry chemical physics : PCCP.

Quantum dynamics with ab initio potentials.

G. Worth, Hua Guo, W. Domcke, 2021, The Journal of chemical physics.

Photodissociation of HCl+/MgO(001): The static and dynamic effects of the surface

T. Seideman, Hua Guo, 1995 .

Four-dimensional quantum dynamics of the CH3I/MgO photodissociation

Hua Guo, J. Fang, 1995 .

Corrections to “Dissociative Chemisorption of Methane on Stepped Ir(332) Surface: Density Functional Theory and Ab Initio Molecular Dynamics Studies”

Hua Guo, B. Jiang, Xueyao Zhou, 2019 .

Dissociative Chemisorption of O2 on Al(111): Dynamics on a Correlated Wave-Function-Based Potential Energy Surface

E. Carter, Hua Guo, Yaolong Zhang, 2018, Journal of Physical Chemistry Letters.

Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction.

Jun Li, Hua Guo, Bin Jiang, 2013, The Journal of chemical physics.

An ab initio based full-dimensional global potential energy surface for FH2O(X2A') and dynamics for the F + H2O → HF + HO reaction.

Jun Li, Hua Guo, Richard Dawes, 2012, The Journal of chemical physics.

Effects of reactant internal excitation and orientation on dissociative chemisorption of H2O on Cu(111): quasi-seven-dimensional quantum dynamics on a refined potential energy surface.

Jun Yu Li, Hua Guo, B. Jiang, 2013, The Journal of chemical physics.

Following the microscopic pathway to adsorption through chemisorption and physisorption wells

D. Schwarzer, T. Kitsopoulos, Hua Guo, 2020, Science.

Origin of Thermal and Hyperthermal CO2 from CO Oxidation on Pt Surfaces: The Role of Post-Transition-State Dynamics, Active Sites, and Chemisorbed CO2.

Hua Guo, A. Wodtke, A. Kandratsenka, 2019, Angewandte Chemie.

Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A-Band.

D. Yarkony, Dong H. Zhang, Hua Guo, 2014, The journal of physical chemistry letters.

Tunneling in Unimolecular and Bimolecular Reactions

Hua Guo, Jun Li, Jianyi Ma, 2014 .

Prediction of Mode Specificity, Bond Selectivity, Normal Scaling, and Surface Lattice Effects in Water Dissociative Chemisorption on Several Metal Surfaces Using the Sudden Vector Projection Model

Hua Guo, B. Jiang, 2014 .

Signatures of a Conical Intersection in Adiabatic Dissociation on the Ground Electronic State.

D. Yarkony, Hua Guo, Changjian Xie, 2018, Journal of the American Chemical Society.

Mechanistic Insights into Photo-catalyzed H2 Dissociation on Au Clusters.

G. Schatz, Hua Guo, Linsen Zhou, 2020, Journal of the American Chemical Society.

Diabatic and adiabatic representations: Electronic structure caveats

D. Yarkony, Hua Guo, Changjian Xie, 2019, Computational and Theoretical Chemistry.

Nonadiabatic Dynamics in Photodissociation of Hydroxymethyl in the 32A(3p x) Rydberg State: A Nine-Dimensional Quantum Study.

D. Yarkony, Hua Guo, Changjian Xie, 2019, The journal of physical chemistry. A.

Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions.

D. Yarkony, Hua Guo, Changjian Xie, 2019, Accounts of chemical research.

Unraveling the Intermediate Reaction Complexes and Critical Role of Support-Derived Oxygen Atoms in CO Oxidation on Single-Atom Pt/CeO2

C. Kuo, A. Datye, Hua Guo, 2021, ACS Catalysis.

Vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations.

Jun Li, Hua Guo, Richard Dawes, 2015, The Journal of chemical physics.

Catalysis of carboxypeptidase A: promoted-water versus nucleophilic pathways.

Hua Guo, Shanshan Wu, Dingguo Xu, 2010, The journal of physical chemistry. B.

Quantum mechanical/molecular mechanical and density functional theory studies of a prototypical zinc peptidase (carboxypeptidase A) suggest a general acid-general base mechanism.

Hua Guo, Dingguo Xu, Hua Guo, 2009, Journal of the American Chemical Society.

Site-specific dissociation dynamics of H2/D2 on Ag(111) and Co(0001) and the validity of the site-averaging model.

Hua Guo, Bin Jiang, Daiqian Xie, 2015, The Journal of chemical physics.

Energy dependence of differential and integral cross sections for O((1)D)+H(2)(upsilon(i)=0,j(i)=0)-->OH(upsilon(f),j(f))+H reaction.

Hua Guo, S. Lin, 2008, The Journal of chemical physics.

Toward Understanding the Roaming Mechanism in H + MgH → Mg + HH Reaction.

Zeb C. Kramer, Stephen Wiggins, Hua Guo, 2016, The journal of physical chemistry. A.

Bond-Selective and Mode-Specific Dissociation of CH3D and CH2D2 on Pt(111).

Hua Guo, B. Jiang, H. Ueta, 2015, The journal of physical chemistry. A.

Superfluid response of 4HeN–N2O clusters probed by path integral Monte Carlo simulations

R. L. Roy, Hua Guo, D. Xie, 2011 .

Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface

G. Kroes, Hua Guo, J. Voss, 2021, Chinese Journal of Chemical Physics.

Polarization spectroscopy of aluminum phthalocyanine hydroxide embedded in superfluid helium droplets

Hua Guo, Dingguo Xu, W. Kong, 2008 .

Molecular mechanism for eliminylation, a newly discovered post-translational modification.

Hua Guo, Yingkai Zhang, Gregory K. Smith, 2011, Journal of the American Chemical Society.

The ortho-to-para ratio of interstellar NH2: quasi-classical trajectory calculations and new simulations

E. Herbst, Hua Guo, Changjian Xie, 2016, 1609.02485.

Quantum rate coefficients and kinetic isotope effect for the reaction Cl + CH4 → HCl + CH3 from ring polymer molecular dynamics.

W. Green, Hua Guo, Y. V. Suleimanov, 2014, The journal of physical chemistry. A.

Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system.

Jun Li, Hua Guo, Hua Guo, 2015, The Journal of chemical physics.

Virtual Issue on Combustion Chemistry.

Hua Guo, Xueming Yang, T. Zwier, 2020, The journal of physical chemistry. A.

Reaction Pathway Control via Reactant Vibrational Excitation and Impact on Product Vibrational Distributions: The O + HO2 → OH + O2 Atmospheric Reaction.

Hua Guo, D. Xie, Xixi Hu, 2022, The journal of physical chemistry letters.

Final State Resolved Quantum Predissociation Dynamics of SO2(C̃1B2) and Its Isotopomers via a Crossing with a Singlet Repulsive State.

Hua Guo, B. Jiang, B. Poirier, 2017, The journal of physical chemistry. A.

Theoretical H + O3 rate coefficients from ring polymer molecular dynamics on an accurate global potential energy surface: assessing experimental uncertainties.

Hua Guo, D. Xie, Xixi Hu, 2021, Physical chemistry chemical physics : PCCP.

Insights into the Formation of Hydroxyl Radicals with Nonthermal Vibrational Excitation in the Meinel Airglow.

Hua Guo, D. Xie, Xixi Hu, 2021, The journal of physical chemistry letters.

Theoretical Investigations of Rate Coefficients for H+O3 and HO2+O Reactions on a Full-Dimensional Potential Energy Surface.

Hua Guo, D. Xie, Xixi Hu, 2020, The journal of physical chemistry. A.

Comprehensive Investigations of the Cl + CH 3 OH → HCl + CH 3 O/CH 2 OH Reaction: Validation of Experiment and Dynamic Insights

Hua Guo, Jun Li, Hua Guo, 2020 .

Scattering Dynamics of Glycine, H2O, and CO2 on Highly Oriented Pyrolytic Graphite

Hua Guo, Linsen Zhou, T. Minton, 2019, The Journal of Physical Chemistry C.

THEORETICAL STUDY OF VIBRATIONAL EXCITATION OF AMMONIA SCATTERED FROM CU

Hua Guo, Li Liu, 1996 .

Monte Carlo wave packet study of negative ion mediated vibrationally inelastic scattering of NO from the metal surface

Hua Guo, Shenmin Li, 2002 .

Full-dimensional quantum studies of vibrational energy transfer dynamics between H2O and Ar: theory assessing experiment.

Hua Guo, D. Xie, Dongzheng Yang, 2022, Physical chemistry chemical physics : PCCP.

Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO

Jörg Meyer, Hua Guo, Jun Chen, 2020, The Journal of Physical Chemistry C.

MULTICONFIGURATION TIME-DEPENDENT HARTREE STUDIES OF THE CH3I/MGO PHOTODISSOCIATION DYNAMICS

Hua Guo, J. Fang, 1994 .

Exact quantum and time‐dependent Hartree studies of the HBr/LiF(001) photodissociation dynamics

Hua Guo, J. Fang, 1994 .

A reduced dimension quantum wave packet study of photodissociation dynamics of diatomic molecules on surfaces

G. Schatz, Hua Guo, 1991 .

Quantum mechanical study of photodissociation of oriented ClNO(S1)

T. Seideman, Hua Guo, 1999 .

First-principles C band absorption spectra of SO2 and its isotopologues.

Hua Guo, B. Jiang, B. Poirier, 2017, The Journal of chemical physics.

Theoretical studies of C ~ 1 B 2 absorption spectra of SO 2 isotopomers

Hua Guo, D. Xie, H. Ran, 2007 .

A time-independent theory of photodissociation based on polynomial propagation

Hua Guo, 1998 .

Dynamics studies of diglycine scattering from highly oriented pyrolytic graphite

Hua Guo, Linsen Zhou, Yingqi Wang, 2020 .

Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets.

Zhigang Sun, Hua Guo, Bin Zhao, 2014, The Journal of chemical physics.

Quantum dynamics within the multiconfiguration time-dependent Hartree approximation

Hua Guo, J. Fang, 1995 .

How many configurations are needed in a time-dependent Hartree treatment of the photodissociation of ICN?

Hua Guo, J. Fang, Li Liu, 1995 .

High CO2 Selectivity of ZnO Powder Catalysts for Methanol Steam Reforming

A. Datye, Hua Guo, J. Vohs, 2013 .

Nonadiabatic Tunneling in Photodissociation of Phenol.

D. Yarkony, Hua Guo, Changjian Xie, 2016, Journal of the American Chemical Society.

Enabling a Unified Description of Both Internal Conversion and Intersystem Crossing in Formaldehyde: A Global Coupled Quasi-Diabatic Hamiltonian for Its S0, S1, and T1 States.

D. Yarkony, Hua Guo, Changjian Xie, 2021, Journal of chemical theory and computation.

Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction.

Jun Li, Hua Guo, Hua Guo, 2015, The Journal of chemical physics.

Calculation model of mass action concentrations for CaO–MgO–SiO2–Al2O3–Cr2O3 penta-slag

Hua Guo, H. Bai, Y. Jin, 2010 .

An ab initio potential energy surface and vibrational states of MgH2(1(1)A').

Hua Guo, Daiqian Xie, Hui Li, 2004, The Journal of chemical physics.

High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics.

D. Yarkony, Hua Guo, Changjian Xie, 2021, Physical chemistry chemical physics : PCCP.

On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

D. Yarkony, Hua Guo, Xiaolei Zhu, 2016, The Journal of chemical physics.

Constructing High-Dimensional Neural Network Potential Energy Surfaces for Gas–Surface Scattering and Reactions

Hua Guo, Bin Jiang, Xuan Luo, 2018 .

Full-Dimensional Quantum Dynamics Studies of Ro-vibrationally Inelastic Scattering of H2O with Ar: A Benchmark Test of the Rigid-Rotor Approximation.

Hua Guo, D. Xie, Dongzheng Yang, 2022, The journal of physical chemistry. A.

Atomic Scale Analysis of the Enhanced Electro- and Photo-Catalytic Activity in High-Index Faceted Porous NiO Nanowires

Yun Goo Ro, Hua Guo, B. Xiang, 2015, Scientific Reports.

Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface.

G. Kroes, Hua Guo, Yaolong Zhang, 2017, Physical chemistry chemical physics : PCCP.

Stability of a new class of unnatural hydrogen-bonded molecular duplexes: A computational study

Hua Guo, B. Gong, D. Xie, 2005 .

Efficient calculation of matrix elements in low storage filter diagonalization

Hua Guo, Rongqing Chen, 1999 .

Calculation of matrix elements in filter diagonalization: a generalized method based on Fourier transform

Hua Guo, Rongqing Chen, 1997 .

Benchmark calculations of bound states of HO2 via basic Lanczos algorithm

Hua Guo, Rongqing Chen, Hua Guo, 1997 .

A general and efficient filterdiagonalization method without time propagation

Hua Guo, Rongqing Chen, Hua Guo, 1996 .

Dissociative Chemisorption of O2 on Al(111): Dynamics on a Correlated Wave-Function-Based Potential Energy Surface

E. Carter, Hua Guo, Yaolong Zhang, 2018, The journal of physical chemistry letters.

Probing highly excited vibrational eigenfunctions using a modified single Lanczos propagation method: Application to acetylene (HCCH)

Hua Guo, Dingguo Xu, Rongqing Chen, 2003 .

Antibiotic deactivation by a dizinc beta-lactamase: mechanistic insights from QM/MM and DFT studies.

Hua Guo, Dingguo Xu, Qiang Cui, 2007, Journal of the American Chemical Society.

Dynamics of substrate mediated photodesorption The role of the excited state potential

Hua Guo, Feng Chen, 1997 .

Femtosecond dynamics of a predissociative Rydberg state of methyl iodide

Hua Guo, 1992 .

Three‐dimensional photodissociation dynamics of methyl iodide

Hua Guo, 1992 .

Quantum Dynamics of the HO + CO → H + CO2 Reaction on an Accurate Potential Energy Surface.

Jun Li, Hua Guo, Jun Yu Li, 2012, The journal of physical chemistry letters.

Communication: a chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction.

Jun Li, Hua Guo, Bin Jiang, 2012, The Journal of chemical physics.

Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H₂/D₂ + OH → H/D + H₂O/HOD.

Zhigang Sun, Hua Guo, Bin Zhao, 2014, The Journal of chemical physics.

Field‐Effect Transistors Based on 2D Organic Semiconductors Developed by a Hybrid Deposition Method

Hua Guo, P. Chan, S. Feng, 2019, Advanced science.

Absorption Spectra of Acetylene, Vinylidene, and Their Deuterated Isotopologues on Ab Initio Potential Energy and Dipole Moment Surfaces.

Hua Guo, Haisheng Ren, Jianyi Ma, 2019, The journal of physical chemistry. A.

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

Hua Guo, Sergei Manzhos, Jun Li, 2015 .

New Perspectives on CO2–Pt(111) Interaction with a High-Dimensional Neural Network Potential Energy Surface

Hua Guo, Yaolong Zhang, B. Jiang, 2020 .

Quantum calculations of highly excited vibrational spectrum of sulfur dioxide. III. Emission spectra from the C̃ 1B2 state

Hua Guo, D. Xie, G. Ma, 1999 .

Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatment.

Hua Guo, Hongwei Song, Bin Jiang, 2016, The Journal of chemical physics.

Bond-Selective and Mode-Speci fi c Dissociation of CH 3 D and CH 2 D 2 on Pt ( 111 )

Hua Guo, B. Jiang, H. Ueta, 2015 .

Mode selectivity in methane dissociative chemisorption on Ni(111)

Hua Guo, B. Jiang, Minghui Yang, 2013 .

Dissociative Chemisorption of Methane on Stepped Ir(332) Surface: Density Functional Theory and Ab Initio Molecular Dynamics Studies

Hua Guo, B. Jiang, Xueyao Zhou, 2019, The Journal of Physical Chemistry C.

Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effects

Hua Guo, B. Jiang, B. Kolb, 2017 .

Electron-hole pair effects in methane dissociative chemisorption on Ni(111).

J. I. Juaristi, Hua Guo, B. Jiang, 2016, The Journal of chemical physics.

Photodissociation of phenol via nonadiabatic tunneling: Comparison of two ab initio based potential energy surfaces

Hua Guo, Changjian Xie, 2017 .

A new ab initio based global HOOH(1(3)A") potential energy surface for the O((3)P) + H2O(X(1)A1) ↔ OH(X(2)Π) + OH(X(2)Π) reaction.

Jun Li, Hua Guo, Hua Guo, 2013, The Journal of chemical physics.

Effects of reactant rotational excitations on H2 + NH2 → H + NH3 reactivity.

Hua Guo, Hongwei Song, Hongwei Song, 2014, The Journal of chemical physics.

Revealing Atom-Radical Reactivity at Low Temperature Through the N + OH Reaction

Hua Guo, Changjian Xie, D. Xie, 2011, Science.

Nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state: A four-dimensional quantum study.

D. Yarkony, Hua Guo, Changjian Xie, 2017, The Journal of chemical physics.

Selective hydrogenation of 1,3-butadiene catalyzed by a single Pd atom anchored on graphene: the importance of dynamics

Hua Guo, Linsen Zhou, Sen Lin, 2018, Chemical science.

INFLUENCE OF THE GROUND-STATE POTENTIAL ON THE PRODUCT ROTATIONAL /TRANSLATIONAL CORRELATION IN THE PHOTON-STIMULATED DESORPTION OF NO

Hua Guo, Feng Chen, 1998 .

A novel method for simulating atoms and molecules interacting with ionic surfaces

Hua Guo, Zhi‐Hong Huang, 1993 .

Corrugation induced rotational excitation in photon/electron-induced desorption of ammonia: A three-dimensional quantum study

Hua Guo, Shenmin Li, 2001 .

Full-dimensional quantum calculations of vibrational energy levels of acetylene (HCCH) up to 13,000 cm−1

Guohui Li, Hua Guo, Dingguo Xu, 2002 .

Path integral Monte Carlo study of CO2 solvation in 4He clusters.

Hua Guo, D. Xie, N. Blinov, 2008, The Journal of chemical physics.

Single atom detachment from Cu clusters, and diffusion and trapping on CeO2(111): implications in Ostwald ripening and atomic redispersion.

Hua Guo, Linsen Zhou, D. Xie, 2018, Nanoscale.

Phosphomolybdic acid supported atomically dispersed transition metal atoms (M = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au): stable single atom catalysts studied by density functional theory

Hua Guo, Sen Lin, Yingxin Feng, 2017 .

Modified Gaussian Wave Packet Method for Calculating Initial State Wave Functions in Photodissociation.

Hua Guo, D. Xie, Shanyu Han, 2018, Journal of chemical theory and computation.

Communication: covalent nature of X⋯H2O (X = F, Cl, and Br) interactions.

Hua Guo, Jun Li, Yongle Li, 2013, The Journal of chemical physics.

Collisional stabilization of ion-molecule association complexes in He, H2, or N2 buffer gases

Hua Guo, N. Shuman, A. Viggiano, 2021 .

A new rhodamine-derived fluorescent chemodosimeter for Cu2+ in aqueous solution and its application in living cell imaging

Hua Guo, Xuan Zhang, Zhi-Jia Zhu, 2014 .

Quantum and classical dynamics of water dissociation on Ni(111): A test of the site-averaging model in dissociative chemisorption of polyatomic molecules.

Hua Guo, Bin Jiang, Hua Guo, 2015, The Journal of chemical physics.

Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Co(0001) on an accurate global potential energy surface.

Hua Guo, Bin Jiang, Daiqian Xie, 2015, Physical chemistry chemical physics : PCCP.

Dynamical simulations of the photodissociation of CH3Br on a LiF (001) surface

Hua Guo, Zhi‐Hong Huang, 1992 .

Simulation of photodissociation dynamics of HBr adsorbed on a LiF (001) surface

Hua Guo, Zhi‐Hong Huang, 1992 .

A mechanism for the quenching of I* in photodissociation of methyl iodide adsorbed on a MgO surface

G. Schatz, Hua Guo, 1991 .

Product fine-structure resolved photodissociation dynamics: the A band of H2O.

Zhigang Sun, Hua Guo, Linsen Zhou, 2014, Journal of Chemical Physics.

A three-dimensional wavepacket study on photodissociation dynamics of methyl iodide

Hua Guo, 1991 .

A Time-Independent Quantum Approach to Ro-vibrationally Inelastic Scattering between Atoms and Triatomic Molecules.

Hua Guo, D. Xie, Dongzheng Yang, 2021, The journal of physical chemistry. A.

Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems.

D. Yarkony, Hua Guo, Changjian Xie, 2017, The Journal of chemical physics.

Rotational and Isotopic Effects in the H2 + OH(+) → H + H2O(+) Reaction.

Hua Guo, Hongwei Song, Hongwei Song, 2016, The journal of physical chemistry. A.

The Vibrational Level Spectrum of H2O(X̃1A′) on a Partridge–Schwenke Potential up to the Dissociation Limit

Guohui Li, Hua Guo, 2001 .

Towards an accurate specific reaction parameter density functional for water dissociation on Ni(111): RPBE versus PW91.

Hua Guo, B. Jiang, 2016, Physical chemistry chemical physics : PCCP.

Electron-Hole Pair Effects in Polyatomic Dissociative Chemisorption: Water on Ni(111).

Hua Guo, Bin Jiang, Hua Guo, 2016, The journal of physical chemistry letters.

Dynamics of water dissociative chemisorption on Ni(111): effects of impact sites and incident angles.

Hua Guo, Bin Jiang, Hua Guo, 2015, Physical review letters.

Theoretical emission spectra of HNC(Ã1A″) on a new ab initio potential energy surface

Hua Guo, R. Field, Dingguo Xu, 2008 .

Ab initio potential energy surfaces for both the ground (X (1)A') and excited (A (1)A") electronic states of HGeCl and the absorption and emission spectra of HGeCl/DGeCl.

Hua Guo, D. Xie, Sen Lin, 2008, The Journal of chemical physics.

A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(X1Sigma+g).

Hua Guo, D. Xie, Hui Li, 2005, The Journal of chemical physics.

A regular isomerization path among chaotic vibrational states of CH2(a˜1A1)

Hua Guo, S. Farantos, S. Lin, 2004 .

Direct calculation of cumulative reaction probabilities from Chebyshev correlation functions

Hua Guo, D. Xie, Shenmin Li, 2002 .

Modulations of Transition-State Control of State-to-State Dynamics in the F + H2O → HF + OH Reaction.

Hua Guo, Bin Zhao, Hua Guo, 2015, The journal of physical chemistry letters.

Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface.

Jun Li, Hua Guo, Jun Chen, 2014, The Journal of chemical physics.

Origin of Confined Catalysis in Nanoscale Reactors between Two-Dimensional Covers and Metal Substrates: Mechanical or Electronic?

Hua Guo, Sen Lin, Fenfei Wei, 2020 .

Adsorption of methylene blue and its N-demethylated derivatives on the (111) face of coinage metals: The importance of dispersion interactions.

Hua Guo, Linsen Zhou, T. Habteyes, 2017, The Journal of chemical physics.

QM/MM studies of monozinc β-lactamase CphA suggest that the crystal structure of an enzyme-intermediate complex represents a minor pathway.

Hua Guo, Dingguo Xu, Shanshan Wu, 2010, Journal of the American Chemical Society.

Efficient calculation of resonance positions and widths using doubled Chebyshev autocorrelation functions

Guohui Li, Hua Guo, 2001 .

Spin-inversion and spin-selection in the reactions FeO(+) + H2 and Fe(+) + N2O.

Hua Guo, J. Troe, N. Shuman, 2015, Physical chemistry chemical physics : PCCP.

Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the orientation of the acceptor.

Q. Cui, Hua Guo, D. Riccardi, 2008, Biochemistry.

Stereodynamical Control of a Quantum Scattering Resonance in Cold Molecular Collisions.

Hua Guo, M. Brouard, N. Balakrishnan, 2019, Physical review letters.

Reactive and Nonreactive Feshbach Resonances Accessed by Photodetachment of FH2O(-).

Hua Guo, Jianyi Ma, 2015, The journal of physical chemistry letters.

Dynamical resonances in chemical reactions

Hua Guo, 2015 .

Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study

J. I. Juaristi, G. Kroes, Hua Guo, 2019, The journal of physical chemistry. C, Nanomaterials and interfaces.

Hot-electron effects during reactive scattering of H2 from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

R. Maurer, Hua Guo, Yaolong Zhang, 2018, Chemical science.

Electron-Hole Pair Effects in Polyatomic Dissociative Chemisorption: Water on Ni(111).

Hua Guo, B. Jiang, M. Alducin, 2016, The journal of physical chemistry letters.

Six-dimensional quantum dynamics for dissociative chemisorption of H2 and D2 on Ag(111) on a permutation invariant potential energy surface.

Hua Guo, B. Jiang, 2014, Physical chemistry chemical physics : PCCP.

Dynamics of Initial Hydrogen Spillover from a Single Atom Platinum Active Site to the Cu(111) Host Surface: The Impact of Substrate Electron-Hole Pairs.

Hua Guo, Sen Lin, K. Gu, 2021, The journal of physical chemistry letters.

Hot electron effects during reactive scattering of H2 from Ag(111): assessing the sensitivity to initial conditions, coupling magnitude, and electronic temperature.

R. Maurer, Hua Guo, Yaolong Zhang, 2019, Faraday discussions.

Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study.

Hua Guo, B. Kolb, 2016, The Journal of chemical physics.

The sudden vector projection model for reactivity: mode specificity and bond selectivity made simple.

Hua Guo, B. Jiang, 2014, Accounts of chemical research.

Vibrationally Promoted Dissociation of Water on Ni(111)

Hua Guo, B. Jiang, R. Beck, 2014, Science.

State-to-State Mode Specificity in F + CHD3 → HF/DF + CD3/CHD2 Reaction.

Hua Guo, B. Jiang, Minghui Yang, 2016, The journal of physical chemistry. A.

Encoding of vinylidene isomerization in its anion photoelectron spectrum

W. C. Lineberger, D. Yarkony, D. Neumark, 2017, Science.

Modulations of Transition-State Control of State-to-State Dynamics in the F + H2O → HF + OH Reaction.

Hua Guo, Bin Zhao, 2015, The journal of physical chemistry letters.

Quasi‐classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution

Hua Guo, Jun Li, 2013 .

Predissociation of HCN/DCN in Two Lowest-Lying Singlet Excited States: Effect of Fermi Resonances on Spectra and Dynamics

Hua Guo, Dingguo Xu, ‡§ and Daiqian Xie, 2002 .

Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface.

Jun Yu Li, Hongwei Song, Hua Guo, 2016, The Journal of chemical physics.

Nine-dimensional quantum dynamics study of the H₂ + NH₂ → H + NH₃ reaction: a rigorous test of the sudden vector projection model.

Jun Yu Li, Hongwei Song, Hua Guo, 2014, Physical chemistry chemical physics : PCCP.

Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction.

Hongwei Song, Hua Guo, Minghui Yang, 2016, The Journal of chemical physics.

Nonadiabatic Tunneling in Photodissociation of Phenol.

D. Yarkony, Hua Guo, Changjian Xie, 2016, Journal of the American Chemical Society.

Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin-orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH3(A) leading to the NH(X3Σ-, a1Δ) + H2 channel.

D. Yarkony, Hua Guo, Yuchen Wang, 2022, Physical chemistry chemical physics : PCCP.

Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.

Jun Yu Li, Hua Guo, Minghui Yang, 2015, The Journal of chemical physics.

Antibiotic binding to dizinc beta-lactamase L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT studies.

Hua Guo, Dingguo Xu, Qiang Cui, 2007, The journal of physical chemistry. A.

Antibiotic binding to monozinc CphA beta-lactamase from Aeromonas hydropila: quantum mechanical/molecular mechanical and density functional theory studies.

Hua Guo, Daiqian Xie, Dingguo Xu, 2005, Journal of medicinal chemistry.

Catalytic mechanism of class B2 metallo-beta-lactamase.

Hua Guo, Dingguo Xu, D. Xie, 2006, The Journal of biological chemistry.