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