Daiqian Xie

发表

Electronic excitations of green fluorescent proteins: Protonation states of chromophore model compound in solutions

Jun Zeng, Daiqian Xie, D. Xie, 2005, J. Comput. Chem..

New ab initio potential energy surfaces for both the ground (X̃1A′) and excited (Ã1A″) electronic states of HSiCl and the absorption and emission spectra of HSiCl/DSiCl

Daiqian Xie, Sen Lin, D. Xie, 2011, J. Comput. Chem..

Theoretical studies for structures and energetics of RgnN2O (RgHe, Ne, Ar) clusters

Hua Zhu, Daiqian Xie, Guosen Yan, 2003, J. Comput. Chem..

Ab initio potential energy surface and predicted microwave spectra for ArOCS dimer and structures of ArnOCS (n = 2–14) clusters

Hua Zhu, Yong Guo, Ying Xue, 2006, J. Comput. Chem..

Quantum dynamics of vibration–vibration energy transfer for vibrationally excited HF colliding with H2

Daiqian Xie, Xixi Hu, Dongzheng Yang, 2018, J. Comput. Chem..

Theoretical study on the hydrolysis mechanism of N,N‐dimethyl‐N′‐(2‐oxo‐1, 2‐dihydro‐pyrimidinyl)formamidine: Water‐assisted mechanism and cluster‐continuum model

Yong Guo, Lu Jin, Ying Xue, 2008, J. Comput. Chem..

DFT study and Monte Carlo simulation on proton transfers of 2‐amino‐2‐oxazoline, 2‐amino‐2‐thiazoline, and 2‐amino‐2‐imidazoline in the gas phase and in water

Yong Guo, Ying Xue, Chan Kyung Kim, 2005, J. Comput. Chem..

Hydrogen bonding and solvatochromatic shift of the lowest 1(n, π*) excitation of s‐tetrazine in its hydrated clusters and dilute solutions

Jun Zeng, Daiqian Xie, D. Xie, 2004, J. Comput. Chem..

Hydrogen bonding and solvent effects on the lowest 1(n, π*) excitations of triazines in water

Jun Zeng, Daiqian Xie, D. Xie, 2004, J. Comput. Chem..

Inhibitor and Substrate Binding by Angiotensin-Converting Enzyme: Quantum Mechanical/Molecular Mechanical Molecular Dynamics Studies

Hua Guo, Xuemei Wang, Shanshan Wu, 2011, J. Chem. Inf. Model..

N2O in small para‐hydrogen clusters: Structures and energetics

Hua Zhu, Daiqian Xie, 2009, J. Comput. Chem..

A computational investigation on the sequential rearrangement mechanism of 2‐allyl‐2,4,5‐hexatrienaldehyde involving [1,5]‐hydrogen migration and 8π‐electrocyclization

Lidong Zhang, Yong Guo, Daiqian Xie, 2007, J. Comput. Chem..

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 DFT investigation of the adsorption of methyl on Rh(1 1 1)

Daiqian Xie, D. Xie, Haiyan Xiao, 2004 .

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.

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.

Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates.

Zhigang Sun, Daiqian Xie, Xixi Hu, 2018, The Journal of chemical physics.

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.

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.

Combined Molecular Dynamics and Coordinate Driving Method for Automatic Reaction Pathway Search of Reactions in Solution.

Daiqian Xie, Shuhua Li, Lijiang Yang, 2018, Journal of chemical theory and computation.

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.

Active site cysteine is protonated in the PAD4 Michaelis complex: evidence from Born-Oppenheimer ab initio QM/MM molecular dynamics simulations.

Daiqian Xie, Yingkai Zhang, Shenglong Wang, 2009, The journal of physical chemistry. B.

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.

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.

An interaction-asymptotic region decomposition method for general state-to-state reactive scatterings.

Zhigang Sun, Daiqian Xie, Xixi Hu, 2019, The Journal of chemical physics.

Catalytic Mechanism of Class B2 Metallo-β-lactamase*

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

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.

The Extent of Non–Born-Oppenheimer Coupling in the Reaction of Cl(2P) with para-H2

Zhigang Sun, Bin Jiang, Daiqian Xie, 2008, Science.

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.

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.

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.

An ab initio potential energy surface and vibrational energy levels of HXeI

Daiqian Xie, Zhengguo Huang, D. Xie, 2008 .

Born-Oppenheimer ab initio QM/MM molecular dynamics simulations of the hydrolysis reaction catalyzed by protein arginine deiminase 4.

Daiqian Xie, Yingkai Zhang, Shenglong Wang, 2009, The journal of physical chemistry. B.

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.