Molecular Physics: An international journal in the field of chemical physics

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  Año 2005, Número 2

  • Nicholas Handy and density functional theory

    David J. Tozer

    págs. 145-148

    

  • A study of the vibrations of fluoroform with a sixth order nine-dimensional potential: a combined perturbative-variational approach

    Sai G. Ramesh, Edwin L. Sibert

    págs. 149-162

    

  • Hydrogen bonding and aromaticity in the guanine-cytosine base pair interacting with metal cations (M = Cu + , Ca 2+ and Cu 2+ )

    Jordi Poater, Mariona Sodupe Roure, Joan Bertran Rusca, Miquel Solà i Puig

    págs. 163-173

    

  • Analytical gradients for LEDO-DFT

    Christian Kollmar, Andreas W. Götz, Bernd A. Hess

    págs. 175-182

    

  • Computational estimates of the gas-phase basicities, proton affinities and ionization potentials of the six isomers of dihydroxybenzoic acid

    Faten H. Yassin, Dennis S. Marynick

    págs. 183-189

    

  • Analysis of K + /Na + selectivity of KcsA potassium channel with reference interaction site model theory

    Vedene H. Smith, Qizhi Cui

    págs. 191-201

    

  • Different time slices for different degrees of freedom in Feynman path integration

    Yimin Li, William H. Miller

    págs. 203-208

    

  • Acidities of azoles in the gas phase and in DMSO: an ab initio and DFT study

    Robert Vianello, Zvonimir B. Maksić

    págs. 209-219

    

  • Saccharin: a combined experimental and computational thermochemical investigation of a sweetener and sulfonamide

    M. S. Miranda, Joel F. Liebman, Victor M. F. Morais, M. Agostinha R. Matos

    págs. 221-228

    

  • Two-photon vibronic spectroscopy of allene at 7.0-10.5 eV: experiment and theory

    Jen-Chieh Wu, Dai-Wei Liao, Jau-Chin Shieh, Runhua Li, Yit-Tsong Chen, A. M. Mebel, Yi-Ji Lin, M. Hayashi, Nicholas Charles Handy, Jia-Lin Chang

    págs. 229-248

    

  • A theoretical study of the structures and stabilities of N 4 O 2 isomers

    Qian Shu Li, Hong Xia Duan

    págs. 249-256

    

  • A theory of vibrational frequency shifts revisited: application to dimers of LiH with the inert gases He, Ne, Ar and Kr

    A. David Buckingham, Sean A. C. McDowell

    págs. 257-262

    

  • Low-lying quintet states of the cobalt dimer

    Yuriy G. Khait, Hefeng Wang, Mark R. Hoffmann

    págs. 263-268

    

  • Symmetry and density functionals

    David J. Wales

    págs. 269-271

    

  • Multiplet splittings and other properties from density functional theory: an assessment in iron-porphyrin systems

    Michel Dupuis, T. P. Straatsma, Dayle M. A. Smith

    págs. 273-278

    

  • Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced way

    Jürgen Gräfenstein, Dieter Cremer

    págs. 279-308

    

  • Multicentred QM/QM methods for overlapping model systems

    Gregory S. Tschumper, Brian W. Hopkins

    págs. 309-315

    

  • Ab initio and density functional theory study of lead complexes of atmospheric interest Pb(H 2 ), Pb(OH), Pb(H 2 O), Pb(HO 2 ) and Pb(OH) 2

    Henry Chermette, Abdelali Daoudi, Adil Touimi Benjelloun

    págs. 317-335

    

  • Calibration of a computational scheme for solvation: Group I and II metal ions bound to water, formaldehyde and ammonia

    Russell J. Boyd, Balakrishnan Viswanathan, Christopher J. Barden, Fuqiang Ban

    págs. 337-344

    

  • Behaviour of density functionals with respect to basis set: II. Polarization consistent basis sets

    Nick X. Wang, Angela K. Wilson

    págs. 345-358

    

  • Rotation-vibration motion of pyramidal XY 3 molecules described in the Eckart frame: Theory and application to NH 3

    Miguel Carvajal Zaera, Hai Lin, Jingjing Zheng, Per Jensen, Sergei N. Yurchenko, Walter Thiel

    págs. 359-378

    

  • Dynamic polarizability, dispersion coefficient C 6 and dispersion energy in the effective fragment potential method

    Ivana Adamovic, Mark S. Gordon

    págs. 379-387

    

  • Literate programming in quantum chemistry: a collaborative approach to the development of theory and computer code

    S. Wilson, H. M. Quiney

    págs. 389-399

    

  • Aromaticity on the edge of chaos: an Ab initio CCSD(T) study of the bimodal balance between aromatic and non-aromatic structures for 10-¿-diheterocins and heteronins

    Henry S. Rzepa, Nikola Sanderson

    págs. 401-405

    

  • Spin-orbit coupling in biradicals. 5. Zero-field splitting in triplet dimethylnitrenium, dimethylphosphenium and dimethylarsenium cations

    Mojmír Kývala, Zdenek Havlas, Josef Michl

    págs. 407-411

    

  • Multiresolution quantum chemistry in multiwavelet bases: time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient approximations

    Nicholas Charles Handy, Robert Harrison, Takeshi Yanai

    págs. 413-424

    

  • Accurate local approximations to the triples correlation energy: formulation, implementation and tests of 5th-order scaling models

    Michael S. Lee, Paul E. Maslen, Anthony D. Dutoi, Martin Head-Gordon, Yihan Shao

    págs. 425-437

    

  • A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities

    Dan Jonsson, Olav Vahtras, Jürgen Gauss, Pawel Salek, Hans Ågren, Trygve Helgaker

    págs. 439-450