Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.119, No.9 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (38 articles)

1443 - 1445	Preface: 25th Austin Symposium on Molecular Structure and Dynamics Cremer D, Kraka E
1446 - 1455	Generalized Valence Bond Description of Chalcogen-Nitrogen Compounds. I. NS, F(NS), and H(NS) Takeshita TY, Dunning TH
1456 - 1463	Generalized Valence Bond Description of Chalcogen-Nitrogen Compounds. II. NO, F(NO), and H(NO) Takeshita TY, Dunning TH
1464 - 1468	Microwave Measurements of the Spectra and Molecular Structure for the Monoenolic Tautomer of 1,2-Cyclohexanedione Pejlovas AM, Barfield M, Kukolich SG
1469 - 1477	Efficient Calculation of the Rotational g Tensor from Auxiliary Density Functional Theory Zuniga-Gutierrez B, Camacho-Gonzalez M, Simon-Bastida P, Bendana-Castillo A, Calaminici P, Koster AM
1478 - 1485	Infrared and Raman Spectra, Theoretical Calculations, Conformations, and Two-Dimensional Potential Energy Surface of 2-Cyclopenten-1-one Ethylene Ketal Sheu HL, Meinander N, Laane J
1486 - 1493	Accurate Equilibrium Structures for Piperidine and Cyclohexane Demaison J, Craig NC, Groner P, Ecija P, Cocinero EJ, Lesarri A, Rudolph HD
1494 - 1501	Transition-State Searches in Metal Clusters by First-Principle Methods Cruz-Olvera D, Vasquez AD, Geudtner G, Vasquez-Perez JM, Calaminici P, Koster AM
1502 - 1510	Structures and Intriguing Conformational Behavior of 1-and 2-Naphthalenesulfonamides As Determined by Gas-Phase Electron Diffraction and Computational Methods Giricheva NI, Petrov VM, Dakkouri M, Oberhammer H, Petrova VN, Shlykov SA, Ivanov SN, Girichev GV
1511 - 1523	Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies Sodt AJ, Mei Y, Konig G, Tao P, Steele RP, Brooks BR, Shao YH
1524 - 1533	Conformational Properties of Ethyl- and 2,2,2-Trifluoroethyl Thionitrites, (CX3CH2SNO, X = H and F) Canneva A, Della Vedova CO, Mitzel NW, Erben MF
1534 - 1538	Bond Angles around a Tetravalent Atom Bohn RK, Allen WD
1539 - 1547	Dielectric and Terahertz Spectroscopy of Polarizable and Nonpolarizable Water Models: A Comparative Study Sega M, Schroder C
1548 - 1553	Use of Density Functional Theory Orbitals in the GVVPT2 Variant of Second-Order Multistate Multireference Perturbation Theory Hoffmann MR, Helgaker T
1554 - 1562	Lipid Regulated Conformational Dynamics of the Longin SNARE Protein Ykt6 Revealed by Molecular Dynamics Simulations Weng JW, Yang YH, Wang WN
1563 - 1567	Molecular Structure and Conformations of 1,2-Dimethoxycyclobutene-3,4-dione. An Electron-Diffraction Investigation Augmented by Quantum Mechanical and Normal Coordinate Calculations Costello LL, Hedberg L, Hedberg K
1568 - 1572	Gas-Phase Electronic Transitions of C17H12N+ at 15 K Hardy FX, Rice CA, Gause O, Maier JP
1573 - 1589	Conformation Dynamics and Polarization Effect of alpha,alpha-Trehalose in a Vacuum and in Aqueous and Salt Solutions Kan ZG, Yan XF, Ma J
1590 - 1599	Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of the XYG3 Type of Doubly Hybrid Density Functionals Su NQ, Xu X
1600 - 1608	Molecular Structure of 1,2-Bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the Gas, Liquid, and Solid Phases: Unusual Conformational Changes between Phases Masters SL, Robertson HE, Wann DA, Holbling M, Hassler K, Bjornsson R, Wallevik SO, Arnason I
1609 - 1615	Self-Assembly of Phenylalanine-Based Molecules German HW, Uyaver S, Hansmann UHE
1616 - 1627	Nonempirical Anharmonic Vibrational Perturbation Theory Applied to Biomolecules: Free-Base Porphin Krasnoshchekov SV, Stepanov NF
1628 - 1635	Hydrogen Abstraction from the Hydrazine Molecule by an Oxygen Atom Spada RFK, Ferrao LFA, Rocha RJ, Iha K, Rocco JAFF, Roberto-Neto O, Lischka H, Machado FBC
1636 - 1641	Reaction of a Fluorine Atom with Methanol: Potential Energy Surface Considerations Feng H, Randall KR, Schaefer HF
1642 - 1656	Strength of the Pnicogen Bond in Complexes Involving Group Va Elements N, P, and As Setiawan D, Kraka E, Cremer D
1657 - 1665	Electron Diffraction Analysis for the Molecules with Multiple Large-Amplitude Motions. 3-Nitrostyrene-A Molecule with Two Internal Rotors Kovtun DM, Kochikov IV, Tarasov YI
1666 - 1682	11,11-Dimethyl-1,6-methano[10]annulene-An Annulene with an Ultralong CC Bond or a Fluxional Molecule? Humason A, Zou WL, Cremer D
1683 - 1688	Ground and Excited Electronic State Analysis of PrF2+ and PmF2+ Schoendorff G, Chi B, Ajieren H, Wilson AK
1689 - 1700	Identifying Key Residues for Protein Allostery through Rigid Residue Scan Kalescky R, Liu J, Tao P
1701 - 1714	Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided? Kesharwani MK, Brauer B, Martin JML
1715 - 1722	Symmetry Laws Improve Electronegativity Equalization by Orders of Magnitude and Call for a Paradigm Shift in Conceptual Density Functional Theory von Szentpaly L
1723 - 1730	Molecular Docking via Olefinic OH center dot center dot center dot pi Interactions: A Bulky Alkene Model System and Its Cooperativity Medel R, Heger M, Suhm MA
1731 - 1746	Equilibrium Structures of Three-, Four-, Five-, Six-, and Seven-Membered Unsaturated N-Containing Heterocycles Csaszar AG, Demaison J, Rudolph HD
1747 - 1753	Opening Access to New Chiral Macrocycles: From Allenes to Spiranes Castro-Fernandez S, Cid MM, Lopez CS, Aonso-Gomez JL
1754 - 1764	Electronic Structure and Vibrational Mode Study of Nafion Membrane Interfacial Water Interactions Kabrane J, Aquino AJA
1765 - 1773	Impact of Sub-Doppler Measurements on Centrifugal-Distortion Terms: Rotational Spectrum of Methyl Fluoride Revisited Cazzoli G, Puzzarini C
1774 - 1786	Molecular Structure and Internal Rotation of CF3 Group of Methyl Trifluoroacetate: Gas Electron Diffraction, Microwave Spectroscopy, and Quantum Chemical Calculation Studies Kuze N, Ishikawa A, Kono M, Kobayashi T, Fuchisawa N, Tsuji T, Takeuchi H
1787 - 1795	Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation Cardozo TM, Aquino AJA, Barbatti M, Borges I, Lischka H