Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.118, No.39 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (43 articles)

8889 - 8892	International Conference on Theoretical and High-Performance Computational Chemistry Jin Z, Han KL
8893 - 8900	Electronic and Vibrational Properties of Stable Isomers of (SiO)(n)((0,+/-)) (n=2-7) Clusters Du HB, Huang SP, De Sarkar A, Fan WJ, Jia Y, Zhang RQ
8901 - 8910	Theoretical Insights into the Mechanism of Olefin Elimination in the Methanol-to-Olefin Process over HZSM-5, HMOR, HBEA, and HMCM-22 Zeolites Wang S, Chen YY, Wei ZH, Qin ZF, Chen PL, Ma H, Dong M, Li JF, Fan WB, Wang JG
8911 - 8921	Electron Transfer in Pnicogen Bonds Guan LY, Mo YR
8922 - 8928	Electric-Field-Induced Phase Transition of Confined Water Nanofilms between Two Graphene Sheets Qian ZY, Wei GH
8929 - 8935	Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on Graphical Processing Units Zhang PY, Han KL
8936 - 8941	Intrinsic Autocorrelation Time of Picoseconds for Thermal Noise in Water Zhu Z, Sheng N, Wan RZ, Fang HP
8942 - 8952	Effect of Strong Electric Field on the Conformational Integrity of Insulin Wang XW, Li YX, He X, Chen SD, Zhang JZH
8953 - 8959	Efficient Method for Fast Simulation of Scanning Tunneling Microscopy with a Tip Effect Zhang RQ, Hu ZP, Li B, Yang JL
8960 - 8970	Asymmetric Hydroformylation Catalyzed by RhH(CO)(2)[(R,S)-Yanphos]: Mechanism and Origin of Enantioselectivity Lei M, Wang ZD, Du XJ, Zhang X, Tang YH
8971 - 8976	Numerical Study of Mode Excitation in a Partially Illuminated Silver Rod Zhou YD, Allen B, Reed JM, Zou SL
8977 - 8985	Photodecarbonylation Mechanism of Cyclopropenone in the Gas Phase: Electronic Structure Calculation and AIMS Dynamics Simulation Liu LH, Xia SH, Fang WH
8986 - 8995	Sensing Mechanism for Biothiols Chemosensor DCO: Roles of Excited-State Hydrogen-Bonding and Intramolecular Charge Transfer Chen JS, Yuan MH, Wang JP, Yang Y, Chu TS
8996 - 9004	Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems Guo Y, Li W, Li SH
9005 - 9012	Reparametrization Approach of DFT Functionals Based on the Equilibrium Temperature of Spin-Crossover Compounds Slimani A, Yu XF, Muraoka A, Boulcheddaden K, Yamashita K
9013 - 9020	Ab Initio Study on Ultrafast Excited-State Decay of Allopurinol Keto-N9H Tautomer from Gas Phase to Aqueous Solution Guo XG, Zhao Y, Cao ZX
9021 - 9031	Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculation Lei YB, Yu L, Zhou B, Zhu CY, Wen ZY, Lint SH
9032 - 9044	Theoretical Study on Conformation Dynamics of Three-Station Molecular Shuttle in Different Environments and its Influence on NMR Chemical Shifts and Binding Interactions Liu PY, Li W, Liu L, Wang LY, Ma J
9045 - 9057	Theoretical Exploration of the Potential and Force Acting on One Electron within a Molecule Zhao DX, Yang ZZ
9058 - 9068	Assessing the Accuracy of New Geminal-Based Approaches Tecmer P, Boguslawski K, Johnson PA, Limacher PA, Chan M, Verstraelen T, Ayers PW
9069 - 9079	Simulating Surface-Enhanced Raman Optical Activity Using Atomistic Electrodynamics-Quantum Mechanical Models Chulhai DV, Jensen L
9080 - 9086	Reaction Mechanism and Product Branching Ratios of the CH + C3H8 Reaction: A Theoretical Study Ribeiro JM, Mebel AM
9087 - 9093	Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of beta-Carotene Hu HS, Bhaskaran-Nair K, Apra E, Govind N, Kowalski K
9094 - 9104	Aggregation Effects on the Optical Emission of 1,1,2,3,4,5-Hexaphenylsilole (HPS): A QM/MM Study Zhang T, Jiang YQ, Niu YL, Wang D, Peng Q, Shuai ZG
9105 - 9112	Physical Quenching in Competition with the Formation of Cyclobutane Pyrimidine Dimers in DNA Photolesion Zhao HM, Liu KH, Song D, Su HM
9113 - 9119	Evaluation of Interactions between Urokinase Plasminogen and Inhibitors Using Molecular Dynamic Simulation and Free-Energy Calculation Sa RJ, Fang L, Huang MD, Li QH, Wei YQ, Wu KC
9120 - 9131	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 J, Wu J, Song T, Hu LH, Shan KL, Chen GH
9132 - 9139	How Is Acetylcholinesterase Phosphonylated by Soman? An Ab Initio QM/MM Molecular Dynamics Study Sirin GS, Zhang YK
9140 - 9147	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 LL, Gao J, Bi FZ, Song B, Liu CB
9148 - 9156	Ab Initio Study on the Ground and Low-Lying States of BAlk (Alk = Li, Na, K) Molecules Xiao KL, Yang CL, Wang MS, Ma XG, Liu WW
9157 - 9162	Infrared Signature of the Early Stage Microsolvation in the NaSO4-(H2O)(1-5) Clusters: A Simulation Study Jin T, Zhang BB, Song J, Jiang L, Qiu YS, Zhuang W
9163 - 9172	Phase Diagram of Solid-Phase Transformation in Amorphous Carbon Nanorods Sorkin A, Su HB
9173 - 9181	Theoretical Investigation of the Competitive Mechanism Between Dissociation and Ionization of H-2(+) in Intense Field Yao HB, Zhao GJ
9182 - 9200	Density Differences in Embedding Theory with External Orbital Orthogonality Tamukong PK, Khait YG, Hoffmann MR
9201 - 9211	Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals Su NQ, Yang WT, Mori-Sanchez P, Xu X
9212 - 9219	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 SS, Liu JX, Zhang CZ, Guo L, Bu YX
9220 - 9227	Theoretical Study of the State-to-State Photodissociation Dynamics of the Vibrationally Excited Water Molecule in the B Band Lin GSM, Zhou LS, Xie DQ
9228 - 9238	Simulation of the Resonance Raman Spectrum for Uracil Sun S, Brown A
9239 - 9243	Reaction Mechanism of Epoxide Cycloaddition to CO2 Catalyzed by Salen-M (M = Co, Al, Zn) Wang TT, Xie Y, Deng WQ
9244 - 9252	Modeling Zn2+ Release From Metallothionein Babu CS, Lee YM, Dudev T, Lim C
9253 - 9261	Iterative Calculation of Energy Eigenstates Employing the Multi layer Multiconfiguration Time-Dependent Hartree Theory Wang HB
9262 - 9271	A New Trajectory Branching Approximation To Propagate the Mixed Quantum-Classical Liouville Equation Bai SM, Xie WW, Shi Q
9272 - 9279	Case Study on Temperature-Accelerated Molecular Dynamics Simulation of Ligand Dissociation: Inducer Dissociation from the Lac Repressor Protein Hu Y, Liu HY