Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.110, No.2 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (54 articles)

327 - 360	Autobiographical notes by Donald G. Truhlar Truhlar DG
361 - 366	Quantum dynamics study on the product branching for the C(P-3)+C2H2 reaction: cyclic-C3H versus linear-C3H Takayanagi T
367 - 378	Is the mechanism of the [2+2]cycloaddition of cyclopentyne to ethylene concerted or biradical? A completely renormalized coupled cluster study Kinal A, Piecuch P
379 - 388	Including anharmonicity in the calculation of rate constants. 1. The HCN/HNC isomerization reaction Isaacson AD
389 - 395	Isotopic branching in (He, HD+) collisions Tiwari AK, Panda AN, Sathyamurthy N
396 - 403	Scaling dynamical correlation energy from density functional theory correlation functionals Ramachandran B
404 - 411	Ab initio MRD-CI study of the spectrum of the TeO molecule employing relativistic effective core potentials Rai-Constapel V, Liebermann HP, Buenker RJ, Rai SN
412 - 421	Modulation of fragmental charge transfer via hydrogen bonds. Direct measurement of electronic contributions Yerushalmi R, Brandis A, Rosenbach-Belkin V, Baldridge KK, Scherz A
422 - 428	A quasiclassical trajectory study of collisional energy transfer and dissociation in He+H-2(v,j) using a new potential energy surface Mandy ME, McNamara GJ
429 - 435	Solubility of water in a benzene-cyclohexane mixture Dorairaj S, Jeon J, Kim HJ
436 - 444	A simple picture for the rotational enhancement of the rate for the F+HCl -> HF+Cl reaction: A dynamical study using a new ab initio potential energy surface Hayes MY, Deskevich MP, Nesbitt DJ, Takahashi K, Skodje RT
445 - 451	Ab initio potential energy and dipole moment surfaces of (H2O)(2) Huang XC, Braams BJ, Bowman JM
452 - 462	Computational studies of the coordination stereochemistry, bonding, and metal selectivity of mercury Tai HC, Lim C
463 - 472	Insight into catalytically relevant correlated motions in human purine nucleoside phosphorylase Nunez S, Wing C, Antoniou D, Schramm VL, Schwartz SD
473 - 484	Kinetics of the hydrogen abstraction OH plus alkane -> H2O plus alkyl reaction class: An application of the reaction class transition state theory Huynh LK, Ratkiewicz A, Truong TN
485 - 493	New double many-body expansion potential energy surface for ground-state HCN from a multiproperty fit to accurate ab initio energies and rovibrational calculations Varandas AJC, Rodrigues SPJ
494 - 502	Pseudo-two-dimensional structures (HXYH)(3n)H-2(6n) (XY = GaN, SiC, GeC, SiSi, or GeGe; n=1-3): Density functional characterization of structures and energetics Kormos BL, Cramer CJ, Gladfelter WL
503 - 509	Activation free energy of catechol O-methyltransferase. Corrections to the potential of mean force Roca M, Moliner V, Ruiz-Pernia JJ, Silla E, Tunon I
510 - 518	Benzoderivatives of nucleic acid bases as modified DNA building blocks Huertas O, Blas JR, Soteras I, Orozco M, Luque FJ
519 - 525	Modeling styrene-styrene interactions Adamovic I, Li H, Lamm MH, Gordon MS
526 - 536	Dynamics and kinetics of heat transfer at the interface of model diamond {111} nanosurfaces Mazyar OA, Hase WL
537 - 547	Analytical potential energy surface describing abstraction reactions in asymmetrically substituted polyatomic systems of type CX3Y+A -> products Rangel C, Espinosa-Garcia J
548 - 563	Toward theoretical analyis of long-range proton transfer kinetics in biomolecular pumps Konig PH, Ghosh N, Hoffmann M, Elstner M, Tajkhorshid E, Frauenheim T, Cui Q
564 - 571	Transition-state energy and geometry, exothermicity, and van der Waals wells on the F+H-2 -> FH+H ground-state surface calculated at the r(12)-ACPF-2 level Cardoen W, Gdanitz R, Simons J
572 - 579	Systematic approach to understanding macrolide-ribosome interactions: NMR and modeling studies of oleandomycin and its derivatives Novak P, Tatic I, Tepes P, Kostrun S, Barber J
580 - 588	Oxygen accessibility to ribonuclease A: Quantitative interpretation of nuclear spin relaxation induced by a freely diffusing paramagnet Teng CL, Hinderliter B, Bryant RG
589 - 599	Importance of anharmonicity, recrossing effects, and quantum mechanical tunneling in transition state theory with semiclassical tunneling. A test case: The H-2+Clhydrogen abstraction reaction Sanson JA, Sanchez ML, Corchado JC
600 - 608	Dynamics of the concerted triple proton transfer in cyclic water trimer using the multiconfiguration molecular mechanics algorithm Kim Y, Kim Y
609 - 617	Oxygen interstitials in superconducting La2CuO4: Their valence state and role Lee KH, Hoffmann R
618 - 630	Ab initio molecular dynamics of excited-state intramolecular proton transfer around a three-state conical intersection in malonaldehyde Coe JD, Martinez TJ
631 - 639	A multistate empirical valence bond description of protonatable amino acids Maupin CM, Wong KF, Soudackov AV, Kim S, Voth GA
640 - 646	Simulating fluid-phase equilibria of water from first principles McGrath MJ, Siepmann JI, Kuo IFW, Mundy CJ, VandeVondele J, Hutter J, Mohamed F, Krack M
647 - 659	Conformational landscape of (R,R)-pterocarpans with biological activity in vacuo and in aqueous solution (PCM and/or water clusters) Alagona G, Ghio C
660 - 670	Uptake of phenol on aerosol particles Falsig H, Gross A, Kongsted J, Osted A, Sloth M, Mikkelsen KV, Christiansen O
671 - 676	Effect of finite size on cooperativity and rates of protein folding Kouza M, Li MS, O'Brien EP, Hu CK, Thirumalai D
677 - 686	H+CD4 abstraction reaction dynamics: Excitation function and angular distributions Camden JP, Hu WF, Bechtel HA, Brown DJA, Martin MR, Zare RN, Lendvay G, Troya D, Schatz GC
687 - 690	Novel diborane-analogue transition structures for borane reactions with alkyl halides Pratt LM, Van Nguyen N
691 - 699	Empirical force fields for biologically active divalent metal cations in water Babu CS, Lim C
700 - 708	Theoretical and experimental determination on two substrates turned over by 4-oxalocrotonate tautomerase Cisneros GA, Wang M, Silinski P, Fitzgerald MC, Yang WT
709 - 716	Benchmark study of DFT functionals for late-transition-metal reactions Quintal MM, Karton A, Iron MA, Boese AD, Martin JML
717 - 725	On the ionization state of the substrate in the active site of glutamate racemase. A QM/MM study about the importance of being zwitterionic Puig E, Garcia-Viloca M, Gonzalez-Lafont A, Lluch JM
726 - 730	Stereoselectivity behavior of the AZ28 antibody catalyzed oxy-Cope rearrangement Marti S, Andres J, Moliner V, Silla E, Tunon I, Bertran J
731 - 740	Quantum simulation of a hydrated noradrenaline analog with the torsional path integral method Miller TF, Clary DC
741 - 748	Theory of time-dependent reactive scattering: Cumulative time-evolving differential cross sections and nearside-farside analyses of time-dependent scattering amplitudes for the H+D-2 -> HD+D reaction Monks PDD, Connor JNL, Althorpe SC
749 - 755	Density matrix treatment of the nonmarkovian dissipative dynamics of adsorbates on metal surfaces Leathers AS, Micha DA
756 - 761	Analysis of the reaction force for a gas phase S(N)2 process: CH3Cl+H2O -> CH3OH+HCl Politzer P, Burda JV, Concha MC, Lane P, Murray JS
762 - 771	Sensitivity analysis of thermodynamic properties of liquid water: A general approach to improve empirical potentials Iordanov TD, Schenter GK, Garrett BC
772 - 778	Multicoordinate driven method for approximating enzymatic reaction paths: Automatic definition of the reaction coordinate using a subset of chemical coordinates Berente I, Naray-Szabo G
779 - 784	Behavior of density functionals with respect to basis set. 3. Basis set superposition error Wang NX, Venkatesh K, Wilson AK
785 - 790	Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation Sundararajan M, Hillier IH, Burton NA
791 - 797	Multilevel and density functional electronic structure calculations of proton affinities and gas-phase basicities involved in biological phosphoryl transfer Range K, Lopez CS, Moser A, York DM
798 - 808	Variational transition-state theory study of the dimethyl sulfoxide (DMSO) and OH reaction Gonzalez-Garcia N, Gonzalez-Lafont A, Lluch JM
809 - 816	Incorporating the geometric phase effect in triatomic and tetraatomic hyperspherical harmonics Kuppermann A
817 - 829	Experimental and theoretical differential cross sections for the N(D-2)+H-2 reaction Balucani N, Casavecchia P, Banares L, Aoiz FJ, Gonzalez-Lezana T, Honvault P, Launay JM