Wenli Zou

发表

Exploring the Mechanism of Catalysis with the Unified Reaction Valley Approach (URVA)—A Review

E. Kraka, Yunwen Tao, Wenli Zou, 2020, Catalysts.

Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Monosubstituted Benzenes.

D. Cremer, E. Kraka, Yunwen Tao, 2017, The journal of physical chemistry. A.

New way of describing static and dynamic deformations of the Jahn-Teller type in ring molecules.

D. Cremer, Wenli Zou, D. Izotov, 2011, The journal of physical chemistry. A.

Electronic transitions of tungsten monosulfide

Wenli Zou, M. Chan, L. Tsang, 2019, Journal of Molecular Spectroscopy.

Energetics and Mechanism of the Hydrogenation of XHn for Group IV to Group VII Elements X.

D. Cremer, E. Kraka, Wenli Zou, 2012, Journal of chemical theory and computation.

Spin-orbit coupling calculations with the two-component normalized elimination of the small component method.

D. Cremer, Wenli Zou, M. Filatov, 2013, The Journal of chemical physics.

Mössbauer isomer shifts and effective contact densities obtained by the exact two-component (X2C) relativistic method and its local variants.

Wenli Zou, M. Filatov, Hong Zhu, 2020, Physical chemistry chemical physics : PCCP.

Development, Implementation, and Application of an Analytic Second Derivative Formalism for the Normalized Elimination of the Small Component Method.

D. Cremer, Wenli Zou, M. Filatov, 2012, Journal of chemical theory and computation.

Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis.

D. Cremer, E. Kraka, Niraj Verma, 2018, Journal of chemical theory and computation.

PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids

E. Kraka, Yunwen Tao, Wenli Zou, 2020, Journal of Molecular Modeling.

On the covalent character of rare gas bonding interactions: a new kind of weak interaction.

J. E. Boggs, Wenli Zou, D. Nori-Shargh, 2013, The journal of physical chemistry. A.

BDF: A relativistic electronic structure program package.

Ning Zhang, Wenjian Liu, Yunlong Xiao, 2020, The Journal of chemical physics.

An improved algorithm for the normalized elimination of the small-component method

D. Cremer, Wenli Zou, M. Filatov, 2011 .

Mechanochromic luminescent materials with aggregation-induced emission: Mechanism study and application for pressure measuring and mechanical printing

Wenli Zou, D. Deng, Yu-Ai Duan, 2020 .

Local Vibrational Mode Analysis of π–Hole Interactions between Aryl Donors and Small Molecule Acceptors

E. Kraka, Yunwen Tao, Wenli Zou, 2020, Crystals.

Systematic description of molecular deformations with Cremer-Pople puckering and deformation coordinates utilizing analytic derivatives: Applied to cycloheptane, cyclooctane, and cyclo[18]carbon.

E. Kraka, Yunwen Tao, Wenli Zou, 2020, The Journal of chemical physics.

The electronic structure of WS molecule below 21,500 cm−1

Wenli Zou, Xinwen Ma, Dongmei Zhao, 2020 .

Spin-orbit splittings in the low-lying states of MoO molecule

Wenli Zou, Dongmei Zhao, Lei Zhang, 2021, Journal of Quantitative Spectroscopy and Radiative Transfer.

Theoretical studies on the photophysical property of 3DPyM-pDTC in solution and in the solid phase

Wenli Zou, B. Suo, G. Wu, 2022, Chemical Physics Letters.

New theoretical insights into high-coordination-number complexes in actinides-centered borane.

Wenli Zou, P. Zhang, Shu-Xian Hu, 2020, Nanoscale.

Pseudorotational landscape of seven-membered rings: the most stable chair and twist-boat conformers of ε-caprolactone.

D. Cremer, Wenli Zou, J. Grabow, 2014, Chemistry.

Analytical energy gradient for the two-component normalized elimination of the small component method.

D. Cremer, Wenli Zou, M. Filatov, 2015, The Journal of chemical physics.

Theoretical Study of Low-Lying Ω Electronic States of PtH and PtH.

Wenli Zou, B. Suo, K. Shen, 2017, The journal of physical chemistry. A.

Comprehensive theoretical studies on the low-lying electronic states of NiF, NiCl, NiBr, and NiI.

Wenjian Liu, Wenli Zou, 2006, The Journal of chemical physics.

Relativistic ab initio study on PtF and HePtF.

J. E. Boggs, Wenli Zou, Yang Liu, 2010, Dalton transactions.

Carbon C 2 in a Box : Determining Its Intrinsic Bond Strength for the X 1 S g + Ground State

D. Cremer, Wenli Zou, 2015 .

Analytic calculation of isotropic hyperfine structure constants using the normalized elimination of the small component formalism.

D. Cremer, Wenli Zou, M. Filatov, 2012, The journal of physical chemistry. A.

Analytic Calculation of Contact Densities and Mössbauer Isomer Shifts Using the Normalized Elimination of the Small-Component Formalism.

D. Cremer, Wenli Zou, M. Filatov, 2012, Journal of chemical theory and computation.

Local vibrational modes of the water dimer - Comparison of theory and experiment

D. Cremer, E. Kraka, Wenli Zou, 2012 .

Computational studies of electrochemical CO2 reduction on chalcogen doped Cu4 cluster

Wenli Zou, Qinfu Zhao, B. Suo, 2018 .

Theoretical study of the electronic states of CuCl2.

J. E. Boggs, Wenli Zou, 2009, The Journal of chemical physics.

Analysis of the A Ω=1 – X 3Σ‒0+ transition of PtS observed by intracavity laser spectroscopy with fourier transform detection (ILS-FTS), and computational studies of electronic states of PtS

Wenli Zou, J. O'Brien, L. O'Brien, 2020 .

Electronic transitions of tantalum monofluoride

Wenjian Liu, Wenli Zou, A. Cheung, 2017 .

Theoretical Study of Low-Lying Electronic States of PtX (X = F, Cl, Br, and I) Including Spin-Orbit Coupling.

Wenli Zou, B. Suo, 2016, The journal of physical chemistry. A.

An ab initio study of the ground and valence excited states of GaCl

Wenli Zou, Xinzheng Yang, M. Lin, 2003 .

Ab initio calculations on the ground and excited states of InI

Wenli Zou, Xinzheng Yang, M. Lin, 2003 .

Ab initio calculations on the ground and low-lying excited states of InCl

Wenli Zou, Xinzheng Yang, M. Lin, 2003 .

Ab initio study on the ground and low-lying excited states of GaH

Wenli Zou, Xinzheng Yang, M. Lin, 2003 .

Ab initio calculations on the ground and low-lying excited states of InH

Wenli Zou, Xinzheng Yang, M. Lin, 2003 .

Theoretical study of C1Π–X1Σ+ transition of InCl

Wenli Zou, Xinzheng Yang, M. Lin, 2002 .

Relativistic Calculation of Hyperfine Parameters of Mercury Compounds

D. Cremer, Wenli Zou, M. Filatov, 2014 .

He@Mo(6)Cl(8)F(6): a stable complex of helium.

Yang Liu, Wenli Zou, James E. Boggs, 2010, Journal of Physical Chemistry A.

Pseudo Jahn–Teller versus Renner–Teller effects in the instability of linear molecules

I. Bersuker, J. E. Boggs, Wenli Zou, 2010 .

In Situ Assessment of Intrinsic Strength of X-I⋯OA-Type Halogen Bonds in Molecular Crystals with Periodic Local Vibrational Mode Theory

E. Kraka, Yunwen Tao, Wenli Zou, 2020, Molecules.

Interaction : A New Type of Nonclassical Hydrogen Bonding

Wenli Zou, Dieter Cremer, Hong Yan, 2016 .

Description of an unusual hydrogen bond between carborane and a phenyl group

D. Cremer, E. Kraka, Wenli Zou, 2018, Journal of Organometallic Chemistry.

Relativistic Effects Stabilize the Planar Wheel-like Structure of Actinides Doped Gold Clusters: An@Au7 (An = Th to Cm).

Wenli Zou, Shu-Xian Hu, Ping Zhang, 2020, The journal of physical chemistry. A.

Permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) by the composite approach

Wenli Zou, D. Deng, Y. Lian, 2017 .

Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method.

D. Cremer, Wenli Zou, Terutaka Yoshizawa, 2016, The Journal of chemical physics.

Dirac‐exact relativistic methods: the normalized elimination of the small component method

D. Cremer, Wenli Zou, M. Filatov, 2014 .

Calculation of response properties with the normalized elimination of the small component method

D. Cremer, Wenli Zou, M. Filatov, 2014 .

Analytic calculation of second-order electric response properties with the normalized elimination of the small component (NESC) method.

D. Cremer, Wenli Zou, M. Filatov, 2012, The Journal of chemical physics.

Excited states of OsO4: A comprehensive time‐dependent relativistic density functional theory study

Yong Zhang, Wenjian Liu, Wenhua Xu, 2010, J. Comput. Chem..

Excited states of ReO-4 : A comprehensive time-dependent relativistic density functional theory study

Wenli Zou, Volker Staemmler, Daoling Peng, 2009 .

Stable copernicium hexafluoride (CnF6) with an oxidation state of VI.

Wenli Zou, Shu-Xian Hu, 2021, Physical chemistry chemical physics : PCCP.

Unusual Intramolecular Motion of ReH92- in K2ReH9 Crystal: Circle Dance and Three-Arm Turnstile Mechanisms Revealed by Computational Studies.

E. Kraka, Yunwen Tao, Wenli Zou, 2021, Inorganic chemistry.

The decisive role of 4f-covalency in the structural direction and oxidation state of XPrO compounds (X: group 13 to 17 elements).

Wenli Zou, Shu-Xian Hu, Guan-Jun Wang, 2020, Physical chemistry chemical physics : PCCP.

Communication: On the isotope anomaly of nuclear quadrupole coupling in molecules.

D. Cremer, Wenli Zou, M. Filatov, 2012, The Journal of chemical physics.

Theoretical study of RgMF (Rg = He, Ne; M = Cu, Ag, Au): Bonded structures of helium

J. E. Boggs, Wenli Zou, Yang Liu, 2009 .

Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes - A Conceptual Extension of Cremer-Pople Puckering Coordinates.

E. Kraka, Yunwen Tao, Wenli Zou, 2020, Journal of chemical theory and computation.

Exploring the electronic structure and stability of HgF6: Exact 2-Component (X2C) relativistic DFT and NEVPT2 studies

Wenli Zou, B. Suo, Shu-Xian Hu, 2019, Computational and Theoretical Chemistry.

Bondpseudorotation, Jahn‐Teller, and pseudo‐Jahn‐Teller effects in the cyclopentadienyl cation and its pentahalogeno derivatives

D. Cremer, Wenli Zou, M. Filatov, 2012 .

New Light on an Old Story: Breaking Kasha’s Rule in Phosphorescence Mechanism of Organic Boron Compounds and Molecule Design

Wenli Zou, D. Deng, B. Suo, 2022, International journal of molecular sciences.

Quantitative assessment of the multiplicity of carbon-halogen bonds: carbenium and halonium ions with F, Cl, Br, and I.

D. Cremer, E. Kraka, Wenli Zou, 2014, The journal of physical chemistry. A.

Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity

Yunwen Tao, Elfi Kraka, Wenli Zou, 2018, J. Comput. Chem..

Relating normal vibrational modes to local vibrational modes: benzene and naphthalene

D. Cremer, E. Kraka, Wenli Zou, 2013, Journal of Molecular Modeling.

Metal–ring interactions in actinide sandwich compounds: A combined normalized elimination of the small component and local vibrational mode study

E. Kraka, Wenli Zou, M. Freindorf, 2020, Molecular Physics.

Lifetime measurements of the C1Π1 and B3Pi1 electronic states of InCl by laser induced fluorescence

Wenli Zou, Yunjing Li, Wen-ju Chen, 2000 .

Dynamics of the A3II0 B3II1 and C1II1 states of InCl by laser-induced fluorescence

Yunjing Li, Meirong Lin, Wenli Zou, 1999, International Symposium on Photonics and Applications.

Do non-centro-symmetric linear X-Y-X molecules exist? The case for the (I)2Pi(u) state of CuCl2.

I. Bersuker, J. E. Boggs, Wenli Zou, 2008, The Journal of chemical physics.

Spectroscopic constants of gallium monohalides: a DFT study

Wenli Zou, Xinzheng Yang, M. Lin, 2004 .

DFT study on the ground and the first excited states of gallium monohalides

Wenli Zou, Xinzheng Yang, M. Lin, 2002 .

Extensive theoretical studies on the low‐lying electronic states of indium monochloride cation, InCl+

Wenjian Liu, Wenli Zou, Wenjian Liu, 2005, J. Comput. Chem..

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

E. Kraka, Yunwen Tao, Wenli Zou, 2020, WIREs Computational Molecular Science.

Time-dependent density functional theory study of the electronic states of BI

Wenli Zou, Xinzheng Yang, M. Lin, 2003 .

Time-dependent DFT study on the electronic states of BBr

Wenli Zou, Xinzheng Yang, M. Lin, 2003 .

CO2 Adsorption on the B12N12 Nanocage Encapsulated with Alkali Metals: A Density Functional Study

Wenli Zou, Qinfu Zhao, B. Suo, 2019, Nano.

Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel.

Wenli Zou, Chengbu Liu, Yunlong Xiao, 2005, The Journal of chemical physics.

Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?

Yunwen Tao, Wenli Zou, Dieter Cremer, 2017, Journal of chemical theory and computation.

Theoretical study on the two novel planar-type all-nitrogen N44− anions: Structures, stability, reaction rate and their stable mechanisms via protonation

Gaohong Zhai, Wenli Zou, Qinfu Zhao, 2021 .

Properties of local vibrational modes: the infrared intensity

D. Cremer, Wenli Zou, 2014, Theoretical Chemistry Accounts.

Exploring Bonding in Heavy Atom Chemistry with Dirac-Exact Methods

D. Cremer, Wenli Zou, M. Filatov, 2014 .

Theoretical study on low-lying electronic states of NiH2.

J. E. Boggs, Wenli Zou, 2008, The journal of physical chemistry. A.

Theoretical study on the low‐lying electronic states of NiH and NiAt

Wenjian Liu, Wenli Zou, Wenjian Liu, 2007, J. Comput. Chem..

Symmetry breaking in linear ZnCl2+: A theoretical study

I. Bersuker, J. E. Boggs, Wenli Zou, 2010 .

Time-dependent quasirelativistic density-functional theory based on the zeroth-order regular approximation.

Wenli Zou, Daoling Peng, Wenjian Liu, 2005, The Journal of chemical physics.

Equilibrium Geometries, Adiabatic Excitation Energies and Intrinsic C=C/C-H Bond Strengths of Ethylene in Lowest Singlet Excited States Described by TDDFT

Yunwen Tao, Linyao Zhang, Wenli Zou, 2020, Symmetry.

A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory

Yunwen Tao, Xia Chen, Wenli Zou, 2020, Sensors.

Analytic energy gradients and Hessians of exact two-component relativistic methods: Efficient implementation and extensive applications.

Wenjian Liu, Wenli Zou, B. Suo, 2020, Journal of chemical theory and computation.

An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials

Jiankang Wang, Wenli Zou, Ziyu Cai, 2018, J. Comput. Chem..

Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method.

D. Cremer, Wenli Zou, Terutaka Yoshizawa, 2017, The Journal of chemical physics.

C2 in a Box: Determining Its Intrinsic Bond Strength for the X(1)Σg(+) Ground State.

Wenli Zou, Dieter Cremer, D. Cremer, 2016, Chemistry.

A New Method for Describing the Mechanism of a Chemical Reaction Based on the Unified Reaction Valley Approach.

D. Cremer, E. Kraka, Wenli Zou, 2016, Journal of chemical theory and computation.

Removal of selenite from water using a synthetic dithiolate: an experimental and quantum chemical investigation.

D. Cremer, Wenli Zou, D. Atwood, 2014, Inorganic chemistry.

Removal of mercury from the environment: a quantum-chemical study with the normalized elimination of the small component method.

D. Cremer, Wenli Zou, M. Filatov, 2013, Inorganic chemistry.

Local vibrational force constants – From the assessment of empirical force constants to the description of bonding in large systems

D. Cremer, E. Kraka, Yunwen Tao, 2020, Chemical Physics Letters.

Experimental and theoretical study on the electronic states and spectra of InBr

Wenli Zou, Yunjing Li, Xinzheng Yang, 2003 .

Comprehensive ab initio calculation and simulation on the low‐lying electronic states of TlX (X = F, Cl, Br, I, and At)

Wenjian Liu, Wenli Zou, Wenjian Liu, 2009, J. Comput. Chem..

Quantum Chemical Simulation of the Qy Absorption Spectrum of Zn Chlorin Aggregates for Artificial Photosynthesis

Wenli Zou, B. Suo, Shiwei Yin, 2021, Molecules.

Development and application of the analytical energy gradient for the normalized elimination of the small component method.

Wenli Zou, Dieter Cremer, Michael Filatov, 2011, The Journal of chemical physics.

11,11-dimethyl-1,6-methano[10]annulene--an annulene with an ultralong CC bond or a fluxional molecule?

D. Cremer, Wenli Zou, A. Humason, 2015, The journal of physical chemistry. A.

Vibrational Properties of the Isotopomers of the Water Dimer Derived from Experiment and Computations

D. Cremer, E. Kraka, Wenli Zou, 2014 .

Description of Bond Pseudorotation, Bond Pseudolibration, and Ring Pseudoinversion Processes Caused by the Pseudo-Jahn–Teller Effect: Fluoro Derivatives of the Cyclopropane Radical Cation

D. Cremer, Wenli Zou, 2014 .

Conformation Analysis Pseudorotational Landscape of Seven-Membered Rings : The Most Stable Chair and Twist-Boat Conformers of e-Caprolactone

D. Cremer, Wenli Zou, J. Grabow, 2014 .

A revised formulation of the generalized subsystem vibrational analysis (GSVA)

E. Kraka, Yunwen Tao, Wenli Zou, 2021, Theoretical Chemistry Accounts.

Symmetry breaking in the ground state of BNB: a high level multireference study.

I. Bersuker, J. E. Boggs, Wenli Zou, 2009, The Journal of chemical physics.

Two-state reaction guaranteed high efficiency hydrogen production in Sn+H2O reaction: A preliminarily theoretical study based on single molecule model

Wenli Zou, Ying Xia, Lin Ji, 2021, International Journal of Hydrogen Energy.

Analysis of a new MoO transition in the near-IR: a combined theoretical and experimental study.

Wenli Zou, L. O'Brien, Jack C. Harms, 2014, The Journal of chemical physics.

Correction to "On the Covalent Character of Rare Gas Bonding Interactions: A New Kind of Weak Interaction".

Wenli Zou, D. Nori-Shargh, 2016, The journal of physical chemistry. A.

In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems.

D. Cremer, E. Kraka, Niraj Verma, 2019, Journal of chemical theory and computation.

Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme.

D. Cremer, E. Kraka, Wenli Zou, 2012, The Journal of chemical physics.

Unraveling the Emission Mechanism of Radical-Based Organic Light-Emitting Diodes.

Wenli Zou, B. Suo, Zhendong Li, 2019, The journal of physical chemistry letters.

Calculation of contact densities and Mössbauer isomer shifts utilising the Dirac-exact two-component normalised elimination of the small component (2c-NESC) method

D. Cremer, Wenli Zou, M. Filatov, 2018, Molecular Physics.

Weak and strong π interactions between two monomers - assessed with local vibrational mode theory

E. Kraka, Yunwen Tao, Wenli Zou, 2022, Canadian Journal of Chemistry.

Highly Selective Electrocatalytic CO 2 Reduction to Methanol on Iridium Dioxide with CO * Spectators

Gaohong Zhai, Wenli Zou, Qinfu Zhao, 2020 .

All-Metal Aromatic Sandwich Binuclear Complexes: Electronic Structures, Aromaticity and Interactions with Hydrogen via Multicenter Bonds

Wenli Zou, B. Suo, Haiyan Zhu, 2017 .

Theoretical study of the electrochemical reduction of CO2 on cerium dioxide supported palladium single atoms and nanoparticles

Wenli Zou, Caihua Zhou, B. Suo, 2021, Physical Chemistry, Chemical Physics - PCCP.

A general method for locating stationary points on the mixed-spin surface of spin-forbidden reaction with multiple spin states.

Wenli Zou, Long Zhao, 2023, The Journal of chemical physics.

Analysis of a new MoO transition in the near-IR: a combined theoretical and experimental study.

Wenli Zou, L. O'Brien, Jack C. Harms, 2014, The Journal of chemical physics.

Energetics and Mechanism of the Hydrogenation of XHn for Group IV to Group VII Elements X.

D. Cremer, E. Kraka, Wenli Zou, 2012, Journal of chemical theory and computation.

Combined Jahn-Teller and Pseudo-Jahn-Teller Effect in the CO3 Molecule: A Seven-State Six-Mode Problem.

I. Bersuker, J. E. Boggs, Wenli Zou, 2009, Journal of chemical theory and computation.

Strengthening of hydrogen bonding with the push-pull effect

E. Kraka, Yunwen Tao, Wenli Zou, 2017 .

Relativistic Calculation of Hyperfine Parameters of Mercury Compounds

D. Cremer, Wenli Zou, M. Filatov, 2014 .

LModeA-nano: A PyMOL Plugin for Calculating Bond Strength in Solids, Surfaces, and Molecules via Local Vibrational Mode Analysis.

E. Kraka, Yunwen Tao, Wenli Zou, 2022, Journal of chemical theory and computation.

Relativistically corrected electric field gradients calculated with the normalized elimination of the small component formalism.

D. Cremer, Wenli Zou, M. Filatov, 2012, The Journal of chemical physics.

Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Monosubstituted Benzenes.

D. Cremer, E. Kraka, Yunwen Tao, 2017, The journal of physical chemistry. A.

Electronic transitions of tungsten monosulfide

Wenli Zou, M. Chan, L. Tsang, 2017, Journal of Molecular Spectroscopy.