Volume 117, Issue 2

Search all Theoretical Chemistry Accounts articles

February 2007

Special Issue: ECCC10

19 articles in this issue

Proceedings of the 10th Electronic Computational Chemistry Conference
Robert Q. Topper
Guangyu Sun
Editorial 07 December 2006 Pages: 183 - 183
QM/MM: what have we learned, where are we, and where do we go from here?
Hai Lin
Donald G. Truhlar
Feature Article Open access 08 July 2006 Pages: 185 - 199
Lewis acid sites in boralites
Ya. V. Tikhii
A. P. Moskalets
A. A. Kubasov
Regular Article 21 November 2006 Pages: 201 - 205
The Application of Composite Energy Methods to n-butyl Radical β-scission Reaction Kinetic Estimations
Xiaobo Zheng
Paul Blowers
Regular Article 22 June 2006 Pages: 207 - 212
Nonlinear transformation methods for accelerating the convergence of Coulomb integrals over exponential type functions
Hassan Safouhi
Ahmed Bouferguene
Regular Article 03 November 2006 Pages: 213 - 222
Metal Binding Induced Conformational Interconversions in Methyl ß-D-xylopyranoside
Walter M. F. Fabian
Regular Article 30 June 2006 Pages: 223 - 229
The Role of Small Molecule–small Molecule Interactions in Overcoming Biological Barriers for Antibacterial Drug Action
Mire Zloh
Simon Gibbons
Regular Article 22 June 2006 Pages: 231 - 238
Computational Study of Supramolecular Bis-porphyrin “Molecular Tweezers”
Davor Margetić
Ronald N. Warrener
David Officer
Regular Article 22 June 2006 Pages: 239 - 245
Quantum Chemical Studies on Structure Activity Relationship of Natural Product Polyacetylenes
Mire Zloh
Franz Bucar
Simon Gibbons
Regular Article 22 June 2006 Pages: 247 - 252
Oxygen diffusion in minihemoglobin from Cerebratulus lacteus: a locally enhanced sampling study
Slawomir Orlowski
Wieslaw Nowak
Regular Article 05 July 2006 Pages: 253 - 258
Molecular Dynamics Simulations of Proteins with Chemically Modified Disulfide Bonds
Antony Godwin
Ji-Won Choi
Mire Zloh
Regular Article 23 June 2006 Pages: 259 - 265
Molecular dynamics simulation of the preferred conformations of 2-thiouridine in aqueous solution
Ansuman Lahiri
Joanna Sarzynska
Tadeusz Kulinski
Regular Article 05 July 2006 Pages: 267 - 273
Probing the structural effects on the intrinsic electronic and redox properties of [2Fe–2S]⁺ clusters, a broken-symmetry density functional theory study
Shuqiang Niu
Toshiko Ichiye
Regular Article 13 July 2006 Pages: 275 - 281
Relative Raman Intensities in C₆H₆, C₆D₆, and C₆F₆: A Comparison of Different Computational Methods
Stephen D. Williams
Timothy J. Johnson
Christopher L. Kitchens
Regular Article 23 June 2006 Pages: 283 - 290
Differences in electrostatic potential around DNA fragments containing guanine and 8-oxo-guanine
Maciej Harańczyk
Maciej Gutowski
Regular Article 26 September 2006 Pages: 291 - 296
Study of H-bond characteristics in sub- and supercritical methanol
S. Krishtal
M. Kiselev
A. Idrissi
Regular Article 08 November 2006 Pages: 297 - 304
Automated docking of estrogens and SERMs into an estrogen receptor alpha and beta isoform using the PMF forcefield and the Lamarckian genetic algorithm
G. Kiss
N.W. Allen
Regular Article 22 August 2006 Pages: 305 - 314
Computing relative stabilities of metallofullerenes by Gibbs energy treatments
Zdeněk Slanina
Shyi-Long Lee
Shigeru Nagase
Regular Article 05 July 2006 Pages: 315 - 322
Natural resonance structures and aromaticity of the nucleobases
Guangyu Sun
Marc C. Nicklaus
Regular Article 02 August 2006 Pages: 323 - 332

Volume 117, Issue 2

Proceedings of the 10th Electronic Computational Chemistry Conference

QM/MM: what have we learned, where are we, and where do we go from here?

Lewis acid sites in boralites

The Application of Composite Energy Methods to n-butyl Radical β-scission Reaction Kinetic Estimations

Nonlinear transformation methods for accelerating the convergence of Coulomb integrals over exponential type functions

Metal Binding Induced Conformational Interconversions in Methyl ß-D-xylopyranoside

The Role of Small Molecule–small Molecule Interactions in Overcoming Biological Barriers for Antibacterial Drug Action

Computational Study of Supramolecular Bis-porphyrin “Molecular Tweezers”

Quantum Chemical Studies on Structure Activity Relationship of Natural Product Polyacetylenes

Oxygen diffusion in minihemoglobin from Cerebratulus lacteus: a locally enhanced sampling study

Molecular Dynamics Simulations of Proteins with Chemically Modified Disulfide Bonds

Molecular dynamics simulation of the preferred conformations of 2-thiouridine in aqueous solution

Probing the structural effects on the intrinsic electronic and redox properties of [2Fe–2S]⁺ clusters, a broken-symmetry density functional theory study

Relative Raman Intensities in C₆H₆, C₆D₆, and C₆F₆: A Comparison of Different Computational Methods

Differences in electrostatic potential around DNA fragments containing guanine and 8-oxo-guanine

Study of H-bond characteristics in sub- and supercritical methanol

Automated docking of estrogens and SERMs into an estrogen receptor alpha and beta isoform using the PMF forcefield and the Lamarckian genetic algorithm

Computing relative stabilities of metallofullerenes by Gibbs energy treatments

Natural resonance structures and aromaticity of the nucleobases

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