Volume 119, Issue 1-3

Search all Theoretical Chemistry Accounts articles

January 2008

P.J. Stephens Honorary Issue

Filter by

Volume:

Sort by

Date published:

New to old Old to new

24 articles in this issue

Introduction: a Festschrift in honor of Philip J. Stephens’ 65th birthday
Gerard M. Jensen
Karl J. Jalkanen
Introduction 04 May 2007 Pages: 1 - 3
Philip J. Stephens: A scientific memoir
Philip J. Stephens
Regular Article 30 January 2007 Pages: 5 - 18
Determination of the absolute configuration of chiral molecules via density functional theory calculations of vibrational circular dichroism and optical rotation: The chiral alkane D₃-anti-trans-anti-trans-anti-trans-perhydrotriphenylene
P. J. Stephens
F. J. Devlin
J. Hulliger
Regular Article 03 February 2007 Pages: 19 - 28
The change of the proton magnetic shielding in red- and blue-shifted linear hydrogen-bonded complexes
Sean A. C. McDowell
A. David Buckingham
Regular Article 07 December 2006 Pages: 29 - 34
Electronic structures of tetragonal nitrido and nitrosyl metal complexes
Patrick Hummel
Jay R. Winkler
Harry B. Gray
Regular Article 12 January 2007 Pages: 35 - 38
Theory of Raman scattering and Raman optical activity: near resonance theory and levels of approximation
Laurence A. Nafie
Regular Article 27 April 2007 Pages: 39 - 55
Extended charge decomposition analysis and its application for the investigation of electronic relaxation
Serge I. Gorelsky
Edward I. Solomon
Regular Article 14 March 2007 Pages: 57 - 65
Extended charge decomposition analysis and its application for the investigation of electronic relaxation
Serge I. Gorelsky
Edward I. Solomon
Erratum 18 April 2007 Pages: 67 - 67
Reduction of linear birefringence in vibrational circular dichroism measurement: use of a rotating half-wave plate
Xiaolin Cao
Rina K. Dukor
Laurence A. Nafie
Regular Article 21 April 2007 Pages: 69 - 79
Tight β-turns in peptides. DFT-based study of infrared absorption and vibrational circular dichroism for various conformers including solvent effects
Joohyun Kim
Josef Kapitán
Timothy A. Keiderling
Regular Article 22 December 2006 Pages: 81 - 97
Response tensors for chiral discrimination in NMR spectroscopy
Paolo Lazzeretti
Alessandro Soncini
Riccardo Zanasi
Regular Article 01 December 2006 Pages: 99 - 106
Protein voltammetry and spectroscopy: integrating approaches
Louise Male
Sophie J. Marritt
Julea N. Butt
Regular Article 09 January 2007 Pages: 107 - 111
Characterizing vibrational motion beyond internal coordinates
Werner Hug
Maxim Fedorovsky
Regular Article 12 December 2006 Pages: 113 - 131
Direct determination of absolute configuration: a vibrational circular dichroism study on dimethyl-substituted phenyloxiranes synthesized by Shi epoxidation
Peter Fristrup
Peter Rygaard Lassen
K. J. Jalkanen
Regular Article 19 December 2006 Pages: 133 - 142
Regional organic geochemistry of host sediments of Palaeoproterozoic McArthur River Ore deposit, Australia
Karen L. Mackenzie
Craig P. Marshall
Malcolm R. Walter
Regular Article 26 May 2007 Pages: 143 - 153
A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion
E. Deplazes
W. van Bronswijk
K. J. Jalkanen
Regular Article 18 April 2007 Pages: 155 - 176
A configurational and conformational study of aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies
K. J. Jalkanen
Julian D. Gale
S. Suhai
Regular Article 25 October 2007 Pages: 177 - 190
Role of hydration in determining the structure and vibrational spectra of L-alanine and N-acetyl L-alanine N′-methylamide in aqueous solution: a combined theoretical and experimental approach
K. J. Jalkanen
I. M. Degtyarenko
L. D. Barron
Regular Article 09 August 2007 Pages: 191 - 210
trans-1,2-Dicyano-cyclopropane and other cyano-cyclopropane derivatives
K. J. Jalkanen
J. D. Gale
G. M. Jensen
Regular Article 17 October 2007 Pages: 211 - 229
An IEF-PCM study of solvent effects on the Faraday \({\mathcal{B}}\) term of MCD
Harald Solheim
Luca Frediani
Sonia Coriani
Regular Article 17 February 2007 Pages: 231 - 244
A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes
Valentin Paul Nicu
Johannes Neugebauer
Evert Jan Baerends
Regular Article Open access 03 February 2007 Pages: 245 - 263
Classification of protein fold classes by knot theory and prediction of folds by neural networks: A combined theoretical and experimental approach
K. Ramnarayan
H. G. Bohr
K. J. Jalkanen
Regular Article 15 May 2007 Pages: 265 - 274
A definition for the covalent and ionic bond index in a molecule
Mark D. Gould
Christopher Taylor
Dylan Jayatilaka
Regular Article 12 April 2007 Pages: 275 - 290
A liposomal dispersion formulation of propofol: formulation, pharmacokinetics, stability, and identification of an oxidative degradant
G. M. Jensen
C. S. Ashvar
S. Yang
Regular Article 27 April 2007 Pages: 291 - 296

Volume 119, Issue 1-3

Introduction: a Festschrift in honor of Philip J. Stephens’ 65th birthday

Philip J. Stephens: A scientific memoir

Determination of the absolute configuration of chiral molecules via density functional theory calculations of vibrational circular dichroism and optical rotation: The chiral alkane D₃-anti-trans-anti-trans-anti-trans-perhydrotriphenylene

The change of the proton magnetic shielding in red- and blue-shifted linear hydrogen-bonded complexes

Electronic structures of tetragonal nitrido and nitrosyl metal complexes

Theory of Raman scattering and Raman optical activity: near resonance theory and levels of approximation

Extended charge decomposition analysis and its application for the investigation of electronic relaxation

Extended charge decomposition analysis and its application for the investigation of electronic relaxation

Reduction of linear birefringence in vibrational circular dichroism measurement: use of a rotating half-wave plate

Tight β-turns in peptides. DFT-based study of infrared absorption and vibrational circular dichroism for various conformers including solvent effects

Response tensors for chiral discrimination in NMR spectroscopy

Protein voltammetry and spectroscopy: integrating approaches

Characterizing vibrational motion beyond internal coordinates

Direct determination of absolute configuration: a vibrational circular dichroism study on dimethyl-substituted phenyloxiranes synthesized by Shi epoxidation

Regional organic geochemistry of host sediments of Palaeoproterozoic McArthur River Ore deposit, Australia

A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion

A configurational and conformational study of aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies

Role of hydration in determining the structure and vibrational spectra of L-alanine and N-acetyl L-alanine N′-methylamide in aqueous solution: a combined theoretical and experimental approach

trans-1,2-Dicyano-cyclopropane and other cyano-cyclopropane derivatives

An IEF-PCM study of solvent effects on the Faraday \({\mathcal{B}}\) term of MCD

A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes

Classification of protein fold classes by knot theory and prediction of folds by neural networks: A combined theoretical and experimental approach

A definition for the covalent and ionic bond index in a molecule

A liposomal dispersion formulation of propofol: formulation, pharmacokinetics, stability, and identification of an oxidative degradant

Navigation