Journal of Physical Chemistry B

Journal of Physical Chemistry B, Vol.120, No.8 Entire volume, number list

ISSN: 1520-6106 (Print)

In this Issue (72 articles)

1391 - 1392	Tribute to Bruce C. Garrett Dang LX, Morita A, Truhlar DG
1393 - 1394	Autobiography of Bruce C. Garrett Garrett BC
1408 - 1417	Tunneling Time and the Breakdown of Born-Oppenheimer Approximation Stuchebrukhov A
1418 - 1428	Recrossing and Tunneling in the Kinetics Study of the OH + CH4 -> H2O + CH3 Reaction Suleimanov YV, Espinosa-Garcia J
1429 - 1436	Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study Fischer SA, Ueltschi TW, El-Khoury PZ, Mifflin AL, Hess WP, Wang HF, Cramer CJ, Govind N
1437 - 1439	Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes Wang B, Luo SJ, Truhlar DG
1440 - 1445	Computer Simulation of Methanol Exchange Dynamics around Cations and Anions Roy S, Dang LX
1446 - 1453	Product Translational and Vibrational Distributions for the OH/OD + CH4/CD4 Reactions from Quasiclassical Trajectory Calculations. Comparison with Experiment Espinosa-Garcia J, Corchado JC
1454 - 1460	Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering Kohagen M, Mason PE, Jungwirth P
1461 - 1475	Including Memory Friction in Single- and Two-State Quantum Dynamics Simulations Brown PA, Messina M
1476 - 1485	Efficiency of Collisional O-2 + N-2 Vibrational Energy Exchange Garcia E, Kurnosov A, Lagana A, Pirani F, Bartolomei M, Cacciatore M
1486 - 1496	Comparison of Relative Activation Energies Obtained by Density Functional Theory and the Random Phase Approximation for Several Claisen Rearrangements Hartley MK, Vine S, Walsh E, Avrantinis S, Daub GW, Cave RJ
1497 - 1508	Models of Ion Solvation Thermodynamics in Ethylene Carbonate and Propylene Carbonate Arslanargin A, Powers A, Beck TL, Rick SW
1509 - 1517	CO2 Chemistry of Phenolate-Based Ionic Liquids Lee TB, Oh S, Gohndrone TR, Morales-Collazo O, Seo S, Brennecke JF, Schneider WF
1518 - 1525	How Anion Chaotrope Changes the Local Structure of Water: Insights from Photoelectron Spectroscopy and Theoretical Modeling of SCN- Water Clusters Valiev M, Deng SHM, Wang XB
1526 - 1536	Reactions of Methanesulfonic Acid with Amines and Ammonia as a Source of New Particles in Air Chen HH, Varner ME, Gerber RB, Finlayson-Pitts BJ
1537 - 1545	Reaction Coordinates and Pathways of Mechanochemical Transformations Avdoshenko SM, Makarov DE
1546 - 1559	Reorientation of Isomeric Butanols: The Multiple Effects of Steric Bulk Arrangement on Hydrogen-Bond Dynamics Mesele OO, Vartia AA, Laage D, Thompson WH
1560 - 1568	Role of (H2O)(n) (n=2-3) Clusters on the HO2 + O-3 Reaction: A Theoretical Study Viegas LP, Varandas AJC
1569 - 1578	Unusual Structure and Dynamics at Silica/Methanol and Silica/Ethanol Interfaces-A Molecular Dynamics and Nonlinear Optical Study Karnes JJ, Gobrogge EA, Walker RA, Benjamin I
1579 - 1589	Validation of Spectra and Phase in Sub-1 cm(-1) Resolution Sum-Frequency Generation Vibrational Spectroscopy through Internal Heterodyne Phase-Resolved Measurement Fu L, Chen SL, Wang HF
1590 - 1600	Ab Initio Reaction Kinetics of CH3O(C) over dot(=O) and CH2O(C) over dot(=O)H Radicals Tan T, Yang XL, Ju YG, Carter EK
1601 - 1614	Reactions of Th+ + H-2, D-2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Quantum Chemical Calculations Cox RM, Armentrout PB, de Jong WA
1615 - 1623	Mechanism of C-Terminal Fragments of Amyloid beta-Protein as A beta Inhibitors: Do C-Terminal Interactions Play a Key Role in Their Inhibitory Activity? Zheng XY, Wu C, Liu DY, Li HY, Bitan G, Shea JE, Bowers MT
1624 - 1634	Secondary Structure Dependence and Hydration Effect of the Infrared Intensity of the Amide II Mode of Peptide Chains Torii H, Kawanaka M
1635 - 1640	Photoelectron Spectroscopy of BiAu- and BiBO-: Further Evidence of the Analogy between Au and Boronyl Jian T, Lopez GV, Wang LS
1641 - 1648	Rate Coefficient for the He-4 mu + CH4 Reaction at 500 K: Comparison between Theory and Experiment Arseneau DJ, Fleming DG, Li YL, Li J, Suleimanov YV, Guo H
1649 - 1659	Water-like Anomalies and Phase Behavior of a Pair Potential that Stabilizes Diamond Bertolazzo AA, Kumar A, Chakravarty C, Molinero V
1660 - 1669	Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods Batista APD, Zahariev F, Slowing II, Braga AAC, Ornellas FR, Gordon MS
1670 - 1678	An Ab Initio QM/MM-Based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including the Nonequilibrium Solvation Effect Nakano H, Sato H
1679 - 1684	Accelerated Nucleation Due to Trace Additives: A Fluctuating Coverage Model Poon GG, Peters B
1685 - 1697	Probing Driving Force and Electron Accepting State Density Dependent Interfacial Electron Transfer Dynamics: Suppressed Fluorescence Blinking of Single Molecules on Indium Tin Oxide Semiconductor Rao VG, Dhital B, Lu HP
1698 - 1710	Characteristics of Low-Frequency Molecular Phonon Modes Studied by THz Spectroscopy and Solid-State ab Initio Theory: Polymorphs I and III of Diflunisal Zhang F, Wang HW, Tominaga K, Hayashi M
1711 - 1719	Theoretical Study of Shocked Formic Acid: Born-Oppenheimer MD Calculations of the Shock Hugoniot and Early-Stage Chemistry Rice BM, Byrd EFC
1720 - 1725	Uncovering the Geometry of Barrierless Reactions Using Lagrangian Descriptors Junginger A, Hernandez R
1726 - 1734	Simulations of Ice Nucleation by Kaolinite (001) with Rigid and Flexible Surfaces Zielke SA, Bertram AK, Patey GN
1735 - 1742	Transferable ab Initio Dipole Moment for Water: Three Applications to Bulk Water Liu HC, Wang YM, Bowman JM
1743 - 1748	I + (H2O)(2) -> HI + (H2O)OH Forward and Reverse Reactions. CCSD(T) Studies Including Spin-Orbit Coupling Wang H, Li GL, Li QS, Xie YM, Schaefer HF
1749 - 1758	Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction Pluharova E, Baer MD, Schenter GK, Jungwirth P, Mundy CJ
1759 - 1770	Factors Governing the Bridging Water Protonation State in Polynuclear Mg2+ Proteins Grauffell C, Lim C
1771 - 1779	Isotope Dependence and Quantum Effects on Atomic Hydrogen Diffusion in Liquid Water Walker JA, Mezyk SP, Roduner E, Bartels DM
1780 - 1787	Theoretical Study on the Noble Gas Exchange Reactions of Ng plus HNBNg'(+) -> Ng' + HNBNg(+) (Ng, Ng' = He, Ne, Ar, Kr, and Xe) Tsai CC, Liu PC, Hu WP
1788 - 1792	Theoretical Characterization of the Minimum-Energy Structure of (SF6)(2) Vazhappilly T, Marjolin A, Jordan KD
1793 - 1804	Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport Biswas R, Tse YLS, Tokmakoff A, Voth GA
1805 - 1812	Temperature Dependent Solvation and Partitioning of Coumarin 152 in Phospholipid Membranes Gobrogge CA, Kong VA, Walker RA
1813 - 1821	Spatial-Decomposition Analysis of Energetics of Ionic Hydration Mogami G, Suzuki M, Matubayasi N
1822 - 1832	i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. 1. Halide-Water Potential Energy Functions Arismendi-Arrieta DJ, Riera M, Bajaj P, Prosmiti R, Paesani F
1833 - 1842	Molecular Multipole Potential Energy Functions for Water Tan ML, Tran KN, Pickard FC, Simmonett AC, Brooks BR, Ichiye T
1843 - 1848	Thermodynamic Stability of Ice II and Its Hydrogen-Disordered Counterpart: Role of Zero-Point Energy Nakamura T, Matsumoto M, Yagasaki T, Tanaka H
1849 - 1853	Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations You XL, Chaudhari MI, Rempe SB, Pratt LR
1854 - 1863	Application of an Artificial Neural Network to the Prediction of OH Radical Reaction Rate Constants for Evaluating Global Warming Potential Allison TC
1864 - 1870	Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions Chaudhari MI, Rempe SB, Asthagiri D, Tan L, Pratt LR
1871 - 1884	Performance of First-Principles-Based Reaction Class Transition State Theory Ratkiewicz A, Huynh LK, Truong TN
1885 - 1893	Local Aqueous Solvation Structure Around Ca2+ During Ca2+center dot center dot center dot Cl- Pair Formation Baer MD, Mundy CJ
1894 - 1910	Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations Jin HY, Goyal P, Das AK, Gaus M, Meuwly M, Cui Q
1911 - 1918	Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction Simon-Carballido L, Alves TV, Dybala-Defratyka A, Fernandez-Ramos A
1919 - 1927	Assessment of DFT for Computing Sum Frequency Generation Spectra of an Epoxydiol and a Deuterated Isotopologue at Fused Silica/Vapor Interfaces Chase HM, Rudshteyn B, Psciuk BT, Upshur MA, Strick BF, Thomson RJ, Batista VS, Geiger FM
1928 - 1939	Density Functional Theory Calculation of the Band Alignment of (10(1)over-bar0) InxGa1-xN/Water Interfaces Meng AC, Cheng J, Sprik M
1940 - 1949	Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base Liu LH, Liu J, Martinez TJ
1950 - 1960	How Can Linoleic Acid Be the Preferential Substrate of the Enzyme 15-Lipoxygenase-1? A QM/MM Approach Soler J, Saura P, Garcia-Lopez D, Masgrau L, Lluch JM, Gonzalez-Lafont A
1961 - 1971	Deciphering Time Scale Hierarchy in Reaction Networks Nagahata Y, Maeda S, Teramoto H, Horiyama T, Taketsugu T, Komatsuzaki T
1972 - 1978	Structure and Phase Behavior of Mixed Self-Assembled Alkanethiolate Monolayers on Gold Nanoparticles: A Monte Carlo Study Fetisov EO, Siepmann JI
1979 - 1987	Desorption Kinetics of Ar, Kr, Xe, N-2, O-2, CO, Methane, Ethane, and Propane from Graphene and Amorphous Solid Water Surfaces Smith RS, May RA, Kay BD
1988 - 1995	Role of Amine Functionality for CO2 Chemisorption on Silica Hahn MW, Jelic J, Berger E, Reuter K, Jentys A, Lercher JA
1996 - 2000	Probabilistic Derivation of Spatiotemporal Correlation Functions in the Hydrodynamic Limit Ciccotti G, Bonella S, Ferrario M, Pierleoni C
2001 - 2011	Efficient Computational Research Protocol to Survey Free Energy Surface for Solution Chemical Reaction in the QM/MM Framework: The FEG-ER Methodology and Its Application to Isomerization Reaction of Glycine in Aqueous Solution Takenaka N, Kitamura Y, Nagaoka M
2012 - 2019	Mean-Field Approximation to the Hydrophobic Hydration in the Liquid-Vapor Interface of Water Abe K, Sumi T, Koga K
2020 - 2032	Angular Scattering Dynamics of the CH4 + Cl -> CH3 + HCl Reaction Using Nearside-Farside, Local Angular Momentum, and Resummation Theories Totenhofer AJ, Connor JNL, Nyman G
2033 - 2042	Understanding n-Octane Behavior near Graphene with Scaled Solvent-Solute Attractions Wu E, Garde S
2043 - 2052	Surface Potential of DPPC Monolayers on Concentrated Aqueous Salt Solutions Casper CB, Verreault D, Adams EM, Hua W, Allen HC
2053 - 2070	Computational Studies of Candida Antarctica Lipase B to Test Its Capability as a Starting Point To Redesign New Diels-Alderases Swiderek K, Moliner V
2071 - 2075	Importance of Hydrodynamic Interactions in the Stepping Kinetics of Kinesin Goldtzvik Y, Zhang ZC, Thirumalai D