Volume 120, Issue 1-3

Search all Theoretical Chemistry Accounts articles

May 2008

Mark S. Gordon Honorary Issue

Filter by

Volume:

Sort by

Date published:

New to old Old to new

26 articles in this issue

Mark S. Gordon
Kim K. Baldridge
Michael W. Schmidt
Introduction 16 May 2007 Pages: 1 - 4
A microsolvation approach to the prediction of the relative enthalpies and free energies of hydration for ammonium ions
G. N. Merrill
G. D. Fletcher
Regular Article 05 May 2007 Pages: 5 - 22
Calculating molecular vibrational spectra beyond the harmonic approximation
Ching Yeh Lin
Andrew T. B. Gilbert
Peter M. W. Gill
Regular Article 27 April 2007 Pages: 23 - 35
Improved wood–kirkwood detonation chemical kinetics
Kurt R. Glaesemann
Laurence E. Fried
Regular Article 11 May 2007 Pages: 37 - 43
Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion
Vitalii Vanovschi
Anna I. Krylov
Paul G. Wenthold
Regular Article 09 May 2007 Pages: 45 - 58
Application of renormalized coupled-cluster methods to potential function of water
Piotr Piecuch
Marta Włoch
António J. C. Varandas
Regular Article 15 May 2007 Pages: 59 - 78
Cluster study of surface radicals of Si(111)-7 × 7 reconstructed surface
Hee Soon Lee
Cheol Ho Choi
Regular Article 21 April 2007 Pages: 79 - 83
Tetra-hydrides of the third-row transition elements: spin–orbit coupling effects on geometrical deformation in WH₄ and OsH₄
Taka-aki Hisashima
Takeshi Matsushita
Azumao Toyota
Regular Article 08 May 2007 Pages: 85 - 94
Quantum chemical prediction of the ¹³C NMR shifts in alkyl and chlorocorannulenes: correction of chlorine effects
Kim K. Baldridge
Jay S. Siegel
Regular Article 23 May 2007 Pages: 95 - 106
Kinetics of the hydrogen abstraction CHO + Alkane → HCHO + Alkyl reaction class: an application of the reaction class transition state theory
Lam K. Huynh
Thanh N. Truong
Regular Article 24 July 2007 Pages: 107 - 118
Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited
Scott Yockel
Angela K. Wilson
Regular Article 07 June 2007 Pages: 119 - 131
Towards a special-purpose computer for Hartree–Fock computations
Tirath Ramdas
Gregory Egan
Kim Baldridge
Regular Article 28 April 2007 Pages: 133 - 153
Ab initio molecular orbital study of the insertion of H₂ into POSS compounds
T. Kudo
M. Akasaka
M. S. Gordon
Regular Article 10 May 2007 Pages: 155 - 166
Effects of conjugation in length and dimension on two-photon properties of fluorene-based chromophores
Kiet A. Nguyen
Paul N. Day
Ruth Pachter
Regular Article 04 May 2007 Pages: 167 - 175
Criteria for pericyclic and pseudopericyclic character of electrocyclization of (Z)-1,2,4,6-heptatetraene and (2Z)-2,4,5-hexatriene-1-imine
Shogo Sakai
Regular Article 01 May 2007 Pages: 177 - 183
A new algorithm of two-electron repulsion integral calculations: a combination of Pople–Hehre and McMurchie–Davidson methods
Kazuya Ishimura
Shigeru Nagase
Regular Article 18 April 2007 Pages: 185 - 189
An ab initio molecular dynamics study on the dissociative recombination reaction of HD₂O⁺ + e⁻
Megumi Kayanuma
Tetsuya Taketsugu
Keisaku Ishii
Regular Article 28 April 2007 Pages: 191 - 198
Spectral-product methods for electronic structure calculations
P. W. Langhoff
R. J. Hinde
J. A. Boatz
Regular Article 12 June 2007 Pages: 199 - 213
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao
Donald G. Truhlar
Regular Article Open access 12 July 2007 Pages: 215 - 241
A theoretical study of the reaction of Ti⁺ with propane
Jerzy Moc
Mark S. Gordon
Regular Article 07 June 2007 Pages: 243 - 261
Theoretical study of environmental effects on proton transfer reaction through the peptide bond in a model system
Toshio Asada
Tadayoshi Takahashi
Shiro Koseki
Regular Article 15 May 2007 Pages: 263 - 271
Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules
Galina M. Chaban
R. Benny Gerber
Regular Article 05 May 2007 Pages: 273 - 279
Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals
Joseph Ivanic
Gregory J. Atchity
Klaus Ruedenberg
Regular Article 08 May 2007 Pages: 281 - 294
Intrinsic local constituents of molecular electronic wave functions. II. Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH, H₂BH₂BH₂, H₂CO and the isomerization HNO → NOH
Joseph Ivanic
Klaus Ruedenberg
Regular Article 22 May 2007 Pages: 295 - 305
Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of (H₂O)₁₅ and (H₂O)₂₀ clusters
Pradipta Bandyopadhyay
Regular Article 01 May 2007 Pages: 307 - 312
The strength of the σ-, π- and δ-bonds in Re₂Cl ₈ ²⁻
Andreas Krapp
Matthias Lein
Gernot Frenking
Regular Article 08 May 2007 Pages: 313 - 320

Volume 120, Issue 1-3

Search

Navigation