Volume 118; Issue 39

Journal of Physical Chemistry A

Volume 118; Issue 39

1

Electron Transfer in Pnicogen Bonds

Guan, Liangyu, Mo, Yirong

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 439 KB

english, 2014

2

Theoretical Insights into the Mechanism of Olefin Elimination in the Methanol-to-Olefin Process over HZSM-5, HMOR, HBEA, and HMCM-22 Zeolites

Wang, Sen, Chen, Yanyan, Wei, Zhihong, Qin, Zhangfeng, Chen, Jialing, Ma, Hong, Dong, Mei, Li, Junfen, Fan, Weibin, Wang, Jianguo

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.73 MB

english, 2014

3

Theoretical Study of the State-to-State Photodissociation Dynamics of the Vibrationally Excited Water Molecule in the B Band

Lin, Guang-Shuang-Mu, Zhou, Linsen, Xie, Daiqian

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.75 MB

english, 2014

4

Simulating Surface-Enhanced Raman Optical Activity Using Atomistic Electrodynamics-Quantum Mechanical Models

Chulhai, Dhabih V., Jensen, Lasse

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.51 MB

english, 2014

5

Toward the Development of the Potential with Angular Distortion for Halogen Bond: A Comparison of Potential Energy Surfaces between Halogen Bond and Hydrogen Bond

Wang, Lili, Gao, Jun, Bi, Fuzhen, Song, Bo, Liu, Chengbu

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.72 MB

english, 2014

6

Electric-Field-Induced Phase Transition of Confined Water Nanofilms between Two Graphene Sheets

Qian, Zhenyu, Wei, Guanghong

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.82 MB

english, 2014

7

Assessing the Accuracy of New Geminal-Based Approaches

Tecmer, Paweł, Boguslawski, Katharina, Johnson, Paul A., Limacher, Peter A., Chan, Matthew, Verstraelen, Toon, Ayers, Paul W.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

8

Simulation of the Resonance Raman Spectrum for Uracil

Sun, Shuai, Brown, Alex

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.12 MB

english, 2014

9

Effect of Strong Electric Field on the Conformational Integrity of Insulin

Wang, Xianwei, Li, Yongxiu, He, Xiao, Chen, Shude, Zhang, John Z. H.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 9.96 MB

english, 2014

10

Electronic and Vibrational Properties of Stable Isomers of (SiO) n (0,±) ( n = 2–7) Clusters

Du, Hong-Bo, Huang, Shu-Ping, De Sarkar, Abir, Fan, Wen-Jie, Jia, Yu, Zhang, Rui-Qin

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.95 MB

english, 2014

11

Phase Diagram of Solid-Phase Transformation in Amorphous Carbon Nanorods

Sorkin, Anastassia, Su, Haibin

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.94 MB

english, 2014

12

Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems

Guo, Yang, Li, Wei, Li, Shuhua

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.78 MB

english, 2014

13

Photodecarbonylation Mechanism of Cyclopropenone in the Gas Phase: Electronic Structure Calculation and AIMS Dynamics Simulation

Liu, Lihong, Xia, Shuhua, Fang, Wei-Hai

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.32 MB

english, 2014

14

Alternative Approach to Chemical Accuracy: A Neural Networks-Based First-Principles Method for Heat of Formation of Molecules Made of H, C, N, O, F, S, and Cl

Sun, Jian, Wu, Jiang, Song, Tao, Hu, LiHong, Shan, KaiLu, Chen, GuanHua

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.06 MB

english, 2014

15

Sensing Mechanism for Biothiols Chemosensor DCO: Roles of Excited-State Hydrogen-Bonding and Intramolecular Charge Transfer

Chen, Jun-Sheng, Yuan, Ming-Hu, Wang, Jia-Pei, Yang, Yang, Chu, Tian-Shu

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.32 MB

english, 2014

16

Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculation

Lei, Yibo, Yu, Le, Zhou, Bo, Zhu, Chaoyuan, Wen, Zhenyi, Lin, Sheng Hsien

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 5.66 MB

english, 2014

17

Modeling Zn 2+ Release From Metallothionein

Babu, C. Satheesan, Lee, Yu-Ming, Dudev, Todor, Lim, Carmay

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.32 MB

english, 2014

18

Reaction Mechanism of Epoxide Cycloaddition to CO 2 Catalyzed by Salen-M (M = Co, Al, Zn)

Wang, Ting-Ting, Xie, Yong, Deng, Wei-Qiao

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.35 MB

english, 2014

19

How Is Acetylcholinesterase Phosphonylated by Soman? An Ab Initio QM/MM Molecular Dynamics Study

Sirin, Gulseher Sarah, Zhang, Yingkai

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.10 MB

english, 2014

20

Reparametrization Approach of DFT Functionals Based on the Equilibrium Temperature of Spin-Crossover Compounds

Slimani, Ahmed, Yu, Xuefang, Muraoka, Azusa, Boukheddaden, Kamel, Yamashita, Koichi

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.20 MB

english, 2014

21

International Conference on Theoretical and High-Performance Computational Chemistry

Jin, Zhong, Han, Keli

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 145 KB

english, 2014

22

Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals

Su, Neil Qiang, Yang, Weitao, Mori-Sánchez, Paula, Xu, Xin

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.40 MB

english, 2014

23

Density Differences in Embedding Theory with External Orbital Orthogonality

Tamukong, Patrick K., Khait, Yuriy G., Hoffmann, Mark R.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.29 MB

english, 2014

24

Physical Quenching in Competition with the Formation of Cyclobutane Pyrimidine Dimers in DNA Photolesion

Zhao, Hongmei, Liu, Kunhui, Song, Di, Su, Hongmei

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 850 KB

english, 2014

25

Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on Graphical Processing Units

Zhang, Pei-Yu, Han, Ke-Li

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.28 MB

english, 2014

26

Aggregation Effects on the Optical Emission of 1,1,2,3,4,5-Hexaphenylsilole (HPS): A QM/MM Study

Zhang, Tian, Jiang, Yuqian, Niu, Yingli, Wang, Dong, Peng, Qian, Shuai, Zhigang

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.19 MB

english, 2014

27

Crucial Role of Solvent-Impacted Molecular Anionic Resonances in Controlling Protonation Modes in the Acetonitrile–Water Anionic Cluster Revealed by ab Initio Molecular Dynamics Simulations

Wang, Shoushan, Liu, Jinxiang, Zhang, Changzhe, Guo, Li, Bu, Yuxiang

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.56 MB

english, 2014

28

Numerical Study of Mode Excitation in a Partially Illuminated Silver Rod

Zhou, Yadong, Allen, Brian, Reed, Jennifer M., Zou, Shengli

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.45 MB

english, 2014

29

Efficient Method for Fast Simulation of Scanning Tunneling Microscopy with a Tip Effect

Zhang, Ruiqi, Hu, Zhenpeng, Li, Bin, Yang, Jinlong

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.64 MB

english, 2014

30

A New Trajectory Branching Approximation To Propagate the Mixed Quantum-Classical Liouville Equation

Bai, Shuming, Xie, Weiwei, Shi, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.37 MB

english, 2014

31

Iterative Calculation of Energy Eigenstates Employing the Multilayer Multiconfiguration Time-Dependent Hartree Theory

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 618 KB

english, 2014

32

Asymmetric Hydroformylation Catalyzed by RhH(CO) 2 [( R , S )-Yanphos]: Mechanism and Origin of Enantioselectivity

Lei, Ming, Wang, Zhidong, Du, Xiaojie, Zhang, Xin, Tang, Yanhui

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.79 MB

english, 2014

33

Ab Initio Study on the Ground and Low-Lying States of BAlk (Alk = Li, Na, K) Molecules

Xiao, Ke-La, Yang, Chuan-Lu, Wang, Mei-Shan, Ma, Xiao-Guang, Liu, Wen-Wang

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 925 KB

english, 2014

34

Infrared Signature of the Early Stage Microsolvation in the NaSO 4– (H 2 O) 1–5 Clusters: A Simulation Study

Jin, Tan, Zhang, BingBing, Song, Jian, Jiang, Ling, Qiu, Yishen, Zhuang, Wei

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.54 MB

english, 2014

35

Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene

Hu, Han-Shi, Bhaskaran-Nair, Kiran, Aprà, Edoardo, Govind, Niranjan, Kowalski, Karol

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.91 MB

english, 2014

36

Ab Initio Study on Ultrafast Excited-State Decay of Allopurinol Keto-N9H Tautomer from Gas Phase to Aqueous Solution

Guo, Xugeng, Zhao, Yuan, Cao, Zexing

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.48 MB

english, 2014

37

Intrinsic Autocorrelation Time of Picoseconds for Thermal Noise in Water

Zhu, Zhi, Sheng, Nan, Wan, Rongzheng, Fang, Haiping

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 834 KB

english, 2014

38

Theoretical Investigation of the Competitive Mechanism Between Dissociation and Ionization of H 2+ in Intense Field

Yao, Hongbin, Zhao, Guangjiu

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.15 MB

english, 2014

39

Theoretical Exploration of the Potential and Force Acting on One Electron within a Molecule

Zhao, Dong-Xia, Yang, Zhong-Zhi

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.62 MB

english, 2014

40

Case Study on Temperature-Accelerated Molecular Dynamics Simulation of Ligand Dissociation: Inducer Dissociation from the Lac Repressor Protein

Hu, Yue, Liu, Haiyan

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 5.49 MB

english, 2014

41

Evaluation of Interactions between Urokinase Plasminogen and Inhibitors Using Molecular Dynamic Simulation and Free-Energy Calculation

Sa, Rongjian, Fang, Liang, Huang, Mingdong, Li, Qiaohong, Wei, Yongqin, Wu, Kechen

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.25 MB

english, 2014

42

Reaction Mechanism and Product Branching Ratios of the CH + C 3 H 8 Reaction: A Theoretical Study

Ribeiro, Joao Marcelo, Mebel, Alexander M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.55 MB

english, 2014

43

Theoretical Study on Conformation Dynamics of Three-Station Molecular Shuttle in Different Environments and its Influence on NMR Chemical Shifts and Binding Interactions

Liu, Pingying, Li, Wei, Liu, Li, Wang, Leyong, Ma, Jing

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 6.10 MB

english, 2014

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