• Issue

    Journal of Computational Chemistry: Volume 29, Issue 2

    157-315
    30 January 2008
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On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review

Markus Christen,  Wilfred F. van Gunsteren, 
  • Pages: 157-166
  • First Published: 14 June 2007
On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review

Hartree–Fock exchange fitting basis sets for H to Rn †

Florian Weigend, 
  • Pages: 167-175
  • First Published: 13 June 2007
Hartree–Fock exchange fitting basis sets for H to Rn †

Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3, and CuN3

Weihua Zhu,  Heming Xiao, 
  • Pages: 176-184
  • First Published: 08 June 2007
Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3, and CuN3

Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations

Nathan E. Schultz,  Yan Zhao,  Donald G. Truhlar, 
  • Pages: 185-189
  • First Published: 13 June 2007
Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations

Symmetry operation measures

Mark Pinsky,  David Casanova,  Pere Alemany,  Santiago Alvarez,  David Avnir,  Chaim Dryzun,  Ziv Kizner,  Alexander Sterkin, 
  • Pages: 190-197
  • First Published: 08 June 2007
Symmetry operation measures

A study on orientation and absorption spectrum of interfacial molecules by using continuum model

Jian-Yi Ma,  Jing-Bo Wang,  Xiang-Yuan Li,  Yao Huang,  Quan Zhu,  Ke-Xiang Fu, 
  • Pages: 198-210
  • First Published: 07 June 2007
A study on orientation and absorption spectrum of interfacial molecules by using continuum model

Multiple field three dimensional quantitative structure–activity relationship (MF-3D-QSAR)

Qi-Shi Du,  Ri-Bo Huang,  Yu-Tuo Wei,  Li-Qin Du,  Kuo-Chen Chou, 
  • Pages: 211-219
  • First Published: 08 June 2007
Multiple field three dimensional quantitative structure–activity relationship (MF-3D-QSAR)

Numerical computations of molecular reactions in associated systems caused by the formation of fractal structures

D. N. Tarasov,  R. P. Tiger, 
  • Pages: 220-224
  • First Published: 07 June 2007
Numerical computations of molecular reactions in associated systems caused by the formation of fractal structures

Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: Evidence of small basis set superposition error compared to Gaussian basis sets

Yasuji Inada,  Hideo Orita, 
  • Pages: 225-232
  • First Published: 13 June 2007
Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: Evidence of small basis set superposition error compared to Gaussian basis sets

Electronic structure and physical properties of MiXi clusters (M = B, Al; X = N, P; i = 1, 2, 3): Ab initio study

Milan Ončák,  Martin Srnec, 
  • Pages: 233-246
  • First Published: 13 June 2007
Electronic structure and physical properties of MiXi clusters (M = B, Al; X = N, P; i = 1, 2, 3): Ab initio study

Direct dynamics study on the reaction of acetaldehyde with ozone

Jing Yang,  Qian Shu Li,  Shaowen Zhang, 
  • Pages: 247-255
  • First Published: 08 June 2007
Direct dynamics study on the reaction of acetaldehyde with ozone

Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling

Kun Liu,  Wensheng Bian, 
  • Pages: 256-265
  • First Published: 14 June 2007
Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling

Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols

Bahram Hemmateenejad,  Afshan Mohajeri, 
  • Pages: 266-274
  • First Published: 15 June 2007
Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols

Efficient bond function basis set for π-π interaction energies

Yun Ding,  Ye Mei,  John Z. H. Zhang,  Fu-Ming Tao, 
  • Pages: 275-279
  • First Published: 13 June 2007
Efficient bond function basis set for π-π interaction energies

Ring inversion in 1,4,7 cyclononatriene and analogues: Ab initio and DFT calculations and topological analysis

Miguel A. Zamora,  Fernando D. Suvire,  Ricardo D. Enriz, 
  • Pages: 280-290
  • First Published: 08 June 2007
Ring inversion in 1,4,7 cyclononatriene and analogues: Ab initio and DFT calculations and topological analysis

Assessment of theoretical methods for the calculation of methyl cation affinities

Y. Wei,  T. Singer,  H. Mayr,  G. N. Sastry,  H. Zipse, 
  • Pages: 291-297
  • First Published: 14 June 2007
Assessment of theoretical methods for the calculation of methyl cation affinities

A comparative study of some red- and blue-shifted linear H-bonded complexes of N2

Sean A. C. McDowell, 
  • Pages: 298-305
  • First Published: 15 June 2007
A comparative study of some red- and blue-shifted linear H-bonded complexes of N2

Software News and Updates

Free Access

pyVib, a computer program for the analysis of infrared and Raman optical activity†

Mohamed Zerara, 
  • Pages: 306-311
  • First Published: 13 June 2007
pyVib, a computer program for the analysis of infrared and Raman optical activity

Free Access

PyFrag—Streamlining your reaction path analysis

Willem-Jan Van Zeist,  Célia Fonseca Guerra,  F. Matthias Bickelhaupt, 
  • Pages: 312-315
  • First Published: 07 June 2007
PyFrag—Streamlining your reaction path analysis