| 1 |
A new ab initio potential-energy surface for NH2(X(2)A '') and quantum studies of NH2 vibrational spectrum and rate constant for the N(D-2)+H-2 -> NH+H reaction
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期刊论文 |
Guo, Han|Lin, Shi Ying|Xie, Daiqian|Zhou, Shulan| |
| 2 |
The 559-to-600 nm shift observed in red fluorescent protein eqFP611 is attributed to cis-trans isomerization of the chromophore in an anionic protein pocket
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期刊论文 |
Yan Weizhong;Xie Daiqian;Zeng Jun |
| 3 |
State-to-state quantum dynamics of the O(P-3)+OH((2)Pi)-> H(S-2)+O-2((3)Sigma(-)(g)) reaction
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期刊论文 |
Xie, Daiqian|Ma, Jianyi|Lin, Shi Ying|Zhang, Dong H.|Guo, Hua|Sun, Zhigang| |
| 4 |
Fully Coriolis-coupled quantum studies of the H+O-2 (v(i)=0-2, j(i)=0,1) -> OH+O reaction on an accurate potential energy surface: Integral cross sections and rate constants
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期刊论文 |
Zhang, Dong Hui|Honvault, Pascal|Xie, Daiqian|Lin, Shi Ying|Leo, Soo-Y.|Sun, Zhigang|Guo, Hua| |
| 5 |
State-to-State Dynamics of H + O-2 Reaction, Evidence for Nonstatistical Behavior
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期刊论文 |
Xie, Daiqian|Zhang, Dong H.|Lendvay, Gyoergy|Sun, Zhigang|Guo, Hua|Zhou, Shulan|Xu, Chuanxiu|Lin, Ying|Lee, Soo-Y.| |
| 6 |
Active Site Cysteine Is Protonated in the PAD4 Michaelis Complex: Evidence from Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations
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期刊论文 |
Zhang, Yingkai|Zhou, Yanzi|Ke, Zhihong|Xie, Daiqian|Hu, Po|Wang, Shenglong| |
| 7 |
State-to-state quantum dynamics of the N((4)S) plus OH(X(2)Pi) -> H((2)S) plus NO(X(2)Pi) reaction
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期刊论文 |
Xie, Changjian|Xie, Daiqian|Guo, Hua|Li, Anyang| |
| 8 |
Quantum and quasiclassical state-to-state dynamics of the NH + H reaction: Competition between abstraction and exchange channels
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期刊论文 |
Li, Zheng|Xie, Changjian|Jiang, Bin|Xie, Daiqian|Liu, Lan|Sun, Zhigang|Zhang, Dong Hui|Guo, Hua| |
| 9 |
Ab initio potential energy surfaces for both the ground ((X)over-tilde(1)A ') and excited ((A)over-tilde(1)A '') electronic states of HGeCl and the absorption and emission spectra of HGeCl/DGeCl
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期刊论文 |
Guo, Hua|Lin, Sen|Xie, Daiqian| |
| 10 |
The extent of non-Born-Oppenheimer coupling in the reaction of Cl(P-2) with para-H-2
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期刊论文 |
Zhang, Dong H.|Wang, Xiuyan|Ren, Zefeng|Casavecchia, Piergiorgio|Xie, Daiqian|Alexander, Millard H.|Yang, Xueming|Wang, Xingan|Xiao, Chunlei|Dong, Wenrui|Werner, Hans-Joachim|Lee, Soo-Y.|Sun, Zhigang|Che, Li|Dai, Dongxu|Jiang, Bin| |
| 11 |
Theoretical studies on vibrational frequencies and decomposition channels of HXeBr
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期刊论文 |
Zhu Hua;Xie Dai-Qian |
| 12 |
First-principles study of decomposition of NH3 on Ir(100)
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期刊论文 |
Xie, Daiqian|Huang, Wuying|Lai, Wenzhen| |
| 13 |
Peptide Bond trans-cis Isomerization and Acylimine Formation in Chromophore Maturation of the Red Fluorescent Proteins
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期刊论文 |
Ren, Xuefeng|Xie, Daiqian|Zeng, Jun| |
| 14 |
VIBRATIONALLY AVERAGED POTENTIAL ENERGY SURFACES AND PREDICTED INFRARED SPECTRA OF THE He-(OCO)-O-18-C-13-O-18 AND He-(OCO)-O-16-C-13-O-16 COMPLEXES
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期刊论文 |
Xie, Daiqian|Cui, Yali|Ran, Hong| |
| 15 |
New ab initio coupled potential energy surfaces for the Br((2)P(3/2), (2)P(1/2)) + H(2) reaction
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期刊论文 |
Xie, Changjian|Xie, Daiqian|Jiang, Bin| |
| 16 |
Theoretical investigation on rearrangement mechanism of 2-(2-methyiallyl)-3-(3-methylbnta-1, 2-dienyl) cyclohex-2-enone
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期刊论文 |
Zhu Yuan-Qiang;Guo Yong;Xie Dai-Qian |
| 17 |
Simulated Annealing Study on Structures and Energetics of CO(2) in Argon Clusters
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期刊论文 |
Wang, Le-cheng|Xie, Dai-qian| |
| 18 |
Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited, ((A)over-tilde(2)A ') state of HO(2)
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会议论文 |
Xie, Daiqian|Li, Anyang|Jasper, Ahren W.|Ma, Jianyi|Dawes, Richard|Guo, Hua| |
| 19 |
A first-principles study of K adsorption on Pb(111)
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期刊论文 |
Lai, Wenzhen|Huang, Wuying|Xie, Daiqian| |
| 20 |
Pathways for methanol steam reforming involving adsorbed formaldehyde and hydroxyl intermediates on Cu(111): density functional theory studies
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期刊论文 |
Lin, Sen|Johnson, Ryan S.|Smith, Gregory K.|Xie, Daiqian|Guo, Hua| |
| 21 |
A new ab initio potential energy surface and microwave and infrared spectra for the Ne-CO(2) complex
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会议论文 |
Xie, Daiqian|Chen, Rong|Jiao, Erqiang|Zhu, Hua| |
| 22 |
Superfluid response of (4)He(N)-N(2)O clusters probed by path integral Monte Carlo simulations
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期刊论文 |
Wang, Lecheng|Xie, Daiqian|Guo, Hua|Li, Hui|Le Roy, Robert J.|Roy, Pierre-Nicholas| |
| 23 |
Full-dimensional quantum dynamics of (A)over-tilde-state photodissociation of ammonia: Absorption spectra
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期刊论文 |
Lin, Shi Ying|Guo, Hua|Lai, Wenzhen|Xie, Daiqian| |
| 24 |
A new potential energy surface and predicted infrared spectra of He-CO2: Dependence on the antisymmetric stretch of CO2
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期刊论文 |
Ran, Hong|Xie, Daiqian| |
| 25 |
Computational study on 1,1,3,3-tetramethylguanidine-catalyzed cyanosilylation mechanism of hypnone
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期刊论文 |
Xie, Daiqian|Ping, Xiaofan|Xue, Ying|Feng, Xiaoming|Wang, Lijia|Guo, Yong|Zhu, Yuanqiang| |
| 26 |
NH(X-3 Sigma)+H/D(S-2)-> H(S-2) plus NH/ND(X-3 Sigma) exchange reactions: State-to-state quantum scattering and applicability of statistical model
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期刊论文 |
Zhang, Dong H.|Guo, Hua|Xie, Daiqian|Sun, Zhigang|Li, Zheng|Lin, Shi Ying| |
| 27 |
PROTONATION STATES AND CONFORMATIONAL FLEXIBILITY OF THE RED FLUORESCENT PROTEIN CHROMOPHORE
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期刊论文 |
Zeng, Jun|Xie, Daiqian|Yan, Weizhong| |
| 28 |
Theoretical emission spectra of HNC((A)over-cap(1)A") on a new ab initio potential energy surface
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期刊论文 |
Field, Robert W.|Xu, Dingguo|Guo, Hua|Zhou, Shulan|Xie, Daiqian| |
| 29 |
New ab initio Potential Energy Surfaces for Cl(P-2(3/2), P-2(1/2))+H-2 Reaction
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会议论文 |
Jiang, Bin|Xie, Dai-qian| |
| 30 |
Pathways of Methanol Steam Reforming on PdZn and Comparison with Cu
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期刊论文 |
Lin Sen;Xie Daiqian;Guo Hua |
| 31 |
Non-Born-Oppenheimer State-to-State Dynamics of the N(D-2) + H-2 -> NH((X)over-tilde(3)Sigma(-)) + H Reaction: Influence of the Renner-Teller Coupling
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期刊论文 |
Lin Shi Ying;Guo Hua;Jiang Bin;Zhou Shulan;Xie Daiqian |
| 32 |
Computational study on the aminolysis of beta-hydroxy-alpha,beta-unsaturated ester via the favorable path including the formation of alpha-oxo ketene intermediate
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期刊论文 |
Kim, Chan Kyung|Jin, Lu|Sen Yan, Guo|Xue, Ying|Zhang, Hui|Xie, Dai Qian| |
| 33 |
Ab Initio Potential Energy Surfaces for the Ground ((X)over-tilde(1)A ') and Excited ((A)over-tilde(1)A '') Electronic States of HGeBr and the Absorption and Emission Spectra of HGeBr/DGeBr
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期刊论文 |
Lin, Sen|Xie, Daiqian|Guo, Hua| |
| 34 |
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
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期刊论文 |
Kim, Chan Kyung|Jin, Lu|Guo, Yong|Wu, Yong|Xie, Dai Qian|Xue, Ying|Sen Yan, Guo| |
| 35 |
Mechanistic insights into the H+O-2 -> OH+O reaction from quasi-classical trajectory studies on a new ab initio potential energy surface
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期刊论文 |
Guo, Hua|Xie, Daqian|Lendvay, Gyoergy| |
| 36 |
Nonadiabatic Dynamics of (A)over-tilde-State Photodissociation of Ammonia: A Four-Dimensional Wave Packet Study
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专著 |
Lin, Shi Ying|Guo, Hua|Xie, Daiqian|Lai, Wenzhen| |
| 37 |
Revealing Atom-Radical Reactivity at Low Temperature Through the N plus OH Reaction
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期刊论文 |
Daranlot Julien;Jorfi Mohamed;Xie Changjian;Bergeat Astrid;Costes Michel;Caubet Philippe;Xie Daiqian;Guo Hua;Honvault Pascal;Hickson Kevin M. |
| 38 |
Communication: State-to-state differential cross sections for H(2)O((B)over-tilde) photodissociation
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期刊论文 |
Jiang, Bin|Xie, Daiqian|Guo, Hua| |
| 39 |
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
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期刊论文 |
Xie, Daiqian|Guo, Hua|Zhou, Shulan|Lin, Shi Ying|Li, Zheng| |
| 40 |
Global ab initio potential energy surfaces for both the ground ((X)over-tilde(1) A ';) and excited ((A)over-tilde(1) A ';';) electronic states of HNO and vibrational states of the Renner-Teller (A)over-tilde(1) A ';';-(X)over-tilde(1)A '; system
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期刊论文 |
Han, Huixian|Xie, Daiqian|Li, Anyang| |
| 41 |
State-to-state quantum dynamics of the H+HBr reaction: Competition between the abstraction and exchange reactions
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期刊论文 |
Xie, Changjian|Jiang, Bin|Xie, Daiqian| |
| 42 |
Theoretical study of adsorption and dissociation of NH3 on the Ir{110}(1x2) surface
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期刊论文 |
Huang WuYing|Xie DaiQian| |
| 43 |
Theoretical prediction of the noble gas complexes HeAuF and NeAuF
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期刊论文 |
Chen Rong;Zhu Hua;Xie DaiQian;Yan GuoSen |
| 44 |
Effects of reactant rotational excitation on H + O-2 -> OH plus O reaction rate constant: quantum wave packet, quasi-classical trajectory and phase space theory calculations
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期刊论文 |
Guo, Hua|Xie, Daiqian|Lendvay, Gyoergy|Lin, Shi Ying| |
| 45 |
A new ab initio potential-energy surface for NH2, (X(2)A ''). and quantum studies of NH2 vibrational spectrum and rate constant for the N(D-2)+ H-2 -> NH+H reaction (vol 128, art no 224316, 2008)
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期刊论文 |
Zhou, Shulan|Xie, Daiqian|Lin, Shi Ying|Guo, Hua| |
| 46 |
N2O in Small Para-Hydrogen Clusters: Structures and Energetics
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期刊论文 |
Zhu Hua;Xie Daiqian |
| 47 |
Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H(2)O -> OH + H(2)
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期刊论文 |
Jiang, Bin|Xie, Daiqian|Guo, Hua| |
| 48 |
Path integral Monte Carlo study of CO2 solvation in He-4 clusters
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期刊论文 |
Xie, Daiqian|Roy, P. -N.|Wang, Lecheng|Guo, Hua|Blinov, N.|Li, Zheng|Ran, Hong| |
| 49 |
Active-Site Dynamics of SpvC Virulence Factor from Salmonella typhimurium and Density Functional Theory Study of Phosphothreonine Lyase Catalysis
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期刊论文 |
Hengge, Alvan C.|Xie, Daiqian|Smith, Gregory K.|Xu, Dingguo|Ke, Zhihong|Guo, Hua| |
| 50 |
A new potential energy surface and predicted infrared spectra of the Ar-CO2 van der Waals complex
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期刊论文 |
Cui, Yali|Ran, Hong|Xie, Daiqian| |
| 51 |
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
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期刊论文 |
Xie, Daiqian|Xu, Chuanxiu|Lin, Shi Ying|Guo, Hua|Honvault, Pascal| |
| 52 |
Born-Oppenheimer ab Initio QM/MM Molecular Dynamics Simulations of the Hydrolysis Reaction Catalyzed by Protein Arginine Deiminase 4
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会议论文 |
Wang, Shenglong|Ke, Zhihong|Xie, Daiqian|Zhang, Yingkai| |
| 53 |
Intermolecular potential energy surface, microwave and infrared spectra of the Kr-CO(2) complex from ab initio calculations
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期刊论文 |
Chen Rong;Zhu Hua;Xie Daiqian |
| 54 |
Electronic excitations of green fluorescent proteins: Modeling solvatochromatic shifts of red fluorescent protein chromophore model compound in aqueous solutions
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期刊论文 |
Yan, Weizhong|Xie, Daiqian|Zeng, Jun|Zhang, Lidong| |
| 55 |
State-to-state quantum dynamics of the H((2)S) + O(2)((a)over-tilde(1)Delta(g)) -> O((3)P) + OH((X)over-tilde(2) Pi) reaction on the first excited state of HO(2)((A)over-tilde(2)A ';)
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期刊论文 |
Li, Anyang|Ma, Jianyi|Xie, Changjian|Guo, Hua|Xie, Daiqian| |
| 56 |
A global ab initio potential energy surface for HNO (a(3)A ';';) and quantum mechanical studies of vibrational states and reaction dynamics
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期刊论文 |
Li, Anyang|Xie, Changjian|Guo, Hua|Xie, Daiqian| |
| 57 |
Methyl Formate Pathway in Methanol Steam Reforming on Copper: Density Functional Calculations
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期刊论文 |
Lin, Sen|Xie, Daiqian|Guo, Hua| |
