Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.115, No.41 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (38 articles)

11113 - 11135	Tribute to Pavel Hobza Zahradnik R
11136 - 11143	Nonadiabatic Molecular Dynamics Study of the cis-trans Photoisomerization of Azobenzene Excited to the S-1 State Pederzoli M, Pittner J, Barbatti M, Lischka H
11144 - 11155	Thermodynamics and Mechanisms for Decomposition of Protonated Glycine and Its Protonated Dimer Armentrout PB, Heaton AL, Ye SJ
11156 - 11161	Solvation-Induced sigma-Complex Structure Formation in the Gas Phase: A Revisit to the Infrared Spectroscopy of [C6H6-(CH3OH)(2)](+) Mizuse K, Suzuki Y, Mikami N, Fujii A
11162 - 11166	CH center dot center dot center dot pi Interactions Do Not Contribute to Hydrogen Transfer Catalysis by Glycerol Dehydratase Liu YM, Gallo AA, Xu W, Bajpai R, Florian J
11167 - 11178	Electronic and Vibrational Transition Moment Directions in 7-Dimethylamino-3-methyl-N-methyl-d(3)-4-phenylethynylcarbostyril Casher DL, Kobr L, Michl J
11179 - 11186	Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations Maschio L, Civalleri B, Ugliengo P, Gavezzotti A
11187 - 11192	Electron Distribution in Partially Reduced Mixed Metal Oxide Systems: Infrared Spectroscopy of CemVnOo+ Gas-Phase Clusters Jiang L, Wende T, Claes P, Bhattacharyya S, Sierka M, Meijer G, Lievens P, Sauer J, Asmis KR
11193 - 11201	Like-Charge Guanidinium Pairing from Molecular Dynamics and Ab Initio Calculations Vazdar M, Vymetal J, Heyda J, Vondrasek J, Jungwirth P
11202 - 11209	Effects of Substituents upon the P center dot center dot center dot N Noncovalent Interaction: The Limits of Its Strength Scheiner S
11210 - 11220	Protein-Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods Antony J, Grimme S, Liakos DG, Neese F
11221 - 11228	Do H-Bond Features of Silica Surfaces Affect the H2O and NH3 Adsorption? Insights from Periodic B3LYP Calculations Musso F, Ugliengo P, Sodupe M
11229 - 11237	Interaction of Alcohols with 2-Fluoro- and 4-Fluorophenylacetylenes: Infrared-Optical Double Resonance Spectroscopic and Computational Investigation Maity S, Maity DK, Patwari GN
11238 - 11247	On the Structure and Stretching of Microhydrated DNA Wolter M, Elstner M, Kubar T
11248 - 11255	Membrane Position of Ibuprofen Agrees with Suggested Access Path Entrance to Cytochrome P450 2C9 Active Site Berka K, Hendrychova T, Anzenbacher P, Otyepka M
11256 - 11262	Magnitude and Nature of Carbohydrate-Aromatic Interactions in Fucose-Phenol and Fucose-Indole Complexes: CCSD(T) Level Interaction Energy Calculations Tsuzuki S, Uchimaru T, Mikami M
11263 - 11268	Direct Infrared Absorption Spectroscopy of Benzene Dimer Chandrasekaran V, Biennier L, Arunan E, Talbi D, Georges R
11269 - 11276	Effective Fragment Potential Study of the Interaction of DNA Bases Smith QA, Gordon MS, Slipchenko LV
11277 - 11292	Noncanonical Hydrogen Bonding in Nucleic Acids. Benchmark Evaluation of Key Base-Phosphate Interactions in Folded RNA Molecules Using Quantum-Chemical Calculations and Molecular Dynamics Simulations Zgarbova M, Jurecka P, Banas P, Otyepka M, Sponer JE, Leontis NB, Zirbel CL, Sponer J
11293 - 11302	Density Functional Theory Studies of Interactions of Ruthenium Arene Complexes with Base Pair Steps Mutter ST, Platts JA
11303 - 11312	Semiempirical UNO-CAS and UNO-CI: Method and Applications in Nanoelectronics Dral PO, Clark T
11313 - 11320	Vibrational Energies of LiH2+ and LiD2+ in the (A)over-tilde(1)Sigma(+) Electronic State Kraemer WP, Spirko V
11321 - 11330	Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions Hesselmann A
11331 - 11343	Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies Suarez D, Rayon VM, Diaz N, Valdes H
11344 - 11354	Structural, Dynamical, and Electronic Transport Properties of Modified DNA Duplexes Containing Size-Expanded Nucleobases Blas JR, Huertas O, Tabares C, Sumpter BG, Fuentes-Cabrera M, Orozco M, Ordejon P, Luque FJ
11355 - 11361	Comparison of Arsenic Acid with Phosphoric Acid in the Interaction with a Water Molecule and an Alkali/Alkaline-Earth Metal Cation Park SW, Kim CW, Lee JH, Shim G, Kim KS
11362 - 11368	Blue Shifts and Unusual Intensity Changes in the Infrared Spectra of the Enflurane (center dot) (center dot) (center dot) Acetone Complexes: Spectroscopic and Theoretical Studies Zierkiewicz W, Czarnik-Matusewicz B, Michalska D
11369 - 11377	Microwave and UV Excitation Spectra of 4-Fluorobenzyl Alcohol at High Resolution. S-0 and S-1 Structures and Tunneling Motions along the Low Frequency -CH2OH Torsional Coordinate in Both Electronic States Bird RG, Nikolaev AE, Pratt DW
11378 - 11386	Anion Binding by Bambus[6]uril Probed in the Gas Phase and in Solution Revesz A, Schroder D, Svec J, Wimmerova M, Sindelar V
11387 - 11393	Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes Kysilka J, Rubes M, Grajciar L, Nachtigall P, Bludsky O
11394 - 11402	Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation? Gutten O, Besseova I, Rulisek L
11403 - 11411	4-Aminobenzimidazole-1-Methylthymine: A Model for Investigating Hoogsteen Base-Pairing between Adenine and Thymine Nosenko Y, Kunitski M, Stark T, Gobel M, Tarakeshwar P, Brutschy B
11412 - 11422	Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental-Computational Approach Heger D, Nachtigallova D, Surman F, Krausko J, Magyarova B, Brumovsky M, Rubes M, Gladich I, Klan P
11423 - 11427	Structure of 2,4-Diaminopyrimidine-Theobromine Alternate Base Pairs Gengeliczki Z, Callahan MP, Kabelac M, Rijs AM, de Vries MS
11428 - 11437	Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study Cwiklik L, Aquino AJA, Vazdar M, Jurkiewicz P, Pittner J, Hof M, Lischka H
11438 - 11454	Exploring the Rich Energy Landscape of Sulfate-Water Clusters SO42-(H2O)(n=3-7): An Electronic Structure Approach Lambrecht DS, Clark GNI, Head-Gordon T, Head-Gordon M
11455 - 11465	Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Foldinge Vymetal J, Vondrasek J
11466 - 11477	IR Spectra of C2H5+-N-2 Isomers: Evidence for Dative Chemical Bonding in the Isolated Ethanediazonium Ion Dopfer O, Andrei HS, Solca N