Volume 125, Issue 3-6 | Theoretical Chemistry Accounts

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Volume 125, Issue 3-6

March 2010

Suhai Festschrift Honorary Issue

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53 articles in this issue

A Festschrift in honor of Sándor Suhai’s 65th birthday
Karl James Jalkanen
Michaela Knapp-Mohammady
Yuriko Aoki
Introduction 26 November 2009 Pages: 101 - 105
Publication list of Professor Sándor Suhai
Sándor Suhai
News 15 December 2009 Pages: 107 - 119
Role of quantum chemical calculations in molecular biophysics with a historical perspective
Alexander K. Kukushkin
Karl J. Jalkanen
Regular Article 30 August 2009 Pages: 121 - 144
Review of biorthogonal coupled cluster representations for electronic excitation
Jochen Schirmer
Frank Mertins
Overview 02 July 2009 Pages: 145 - 172
Towards interactive 3D graphics in chemistry publications
Vladislav Vasilyev
Regular Article 24 September 2009 Pages: 173 - 176
The determination of Wilson–Decius F matrix elements from Cartesian force constants
Douglas F. McIntosh
Regular Article 21 May 2009 Pages: 177 - 184
Charge transfer between DNA and proteins in the nucleosomes
János Ladik
Attila Bende
Ferenc Bogár
Regular Article 20 May 2009 Pages: 185 - 191
The application of quantum chemistry and condensed matter theory in studying amino-acids, protein folding and anticancer drug technology
N. H. March
Clarence C. Matthai
Regular Article 31 March 2009 Pages: 193 - 201
Analytical derivation of the Hückel “4n + 2 rule”
István Mayer
Regular Article 08 January 2009 Pages: 203 - 206
The generic geometry of helices and their close-packed structures
Kasper Olsen
Jakob Bohr
Regular Article Open access 25 September 2009 Pages: 207 - 215
Rigid assembly and Monte Carlo models of stable and unstable chromatin structures: the effect of nucleosomal spacing
Frank Aumann
Jürgen Sühnel
Stephan Diekmann
Regular Article 04 April 2009 Pages: 217 - 231
A DFT study of uracil and 5-bromouracil in nanodroplets
Tanja van Mourik
Victor I. Danilov
Takayuki Tsukamoto
Regular Article 16 September 2009 Pages: 233 - 244
Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior
Célia Fonseca Guerra
Tushar van der Wijst
F. Matthias Bickelhaupt
Regular Article Open access 22 September 2009 Pages: 245 - 252
Hydrogen bonding in the urea dimers and adenine–thymine DNA base pair: anharmonic effects in the intermolecular H-bond and intramolecular H-stretching vibrations
Attila Bende
Regular Article 06 October 2009 Pages: 253 - 268
A quantum chemical study of reactions of DNA bases with sulphur mustard: a chemical warfare agent
P. K. Shukla
P. C. Mishra
Regular Article 06 February 2009 Pages: 269 - 278
On the structure, infrared and Raman spectra of the 2:1 cysteine–Zn complex
Martina Kieninger
Oscar N. Ventura
Regular Article 03 December 2009 Pages: 279 - 291
Quantum-chemical study of the potential anti-cancer drug Ru–NAMI-A in complex with estrogen and the simulated VA and VCD spectra of estrogen, the Ru–NAMI-A drug, and possible/proposed estrogen–Ru–NAMI-A complexes
Michaela Knapp-Mohammady
Norman H. March
Regular Article 25 November 2009 Pages: 293 - 303
Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study
Wen-Ge Han
Louis Noodleman
Regular Article 22 April 2009 Pages: 305 - 317
Surface-enhanced Raman scattering: a new optical probe in molecular biophysics and biomedicine
Janina Kneipp
Burghardt Wittig
Katrin Kneipp
Regular Article 13 November 2009 Pages: 319 - 327
Raman spectroscopy study of breast disease
Marcelo Moreno
Leandro Raniero
Airton Abrahão Martin
Regular Article 26 November 2009 Pages: 329 - 334
Effects of bundling on the properties of the SPC water model
Marc Fuhrmans
Barbara P. Sanders
Alex H. de Vries
Regular Article Open access 31 May 2009 Pages: 335 - 344
The mechanisms of excited states in enzymes
F. N. R. Petersen
H. G. Bohr
Regular Article 16 June 2009 Pages: 345 - 352
Mechanism of a proton pump analyzed with computer simulations
Ana-Nicoleta Bondar
Jeremy C. Smith
Marcus Elstner
Regular Article Open access 21 April 2009 Pages: 353 - 363
Excitation of the M intermediates of wild-type bacteriorhodopsin and mutant D96N: temperature dependence of absorbance, electric responses and proton movements
Rudolf Tóth-Boconádi
Andras Dér
Lajos Keszthelyi
Regular Article 19 September 2009 Pages: 365 - 373
Rationalizing perhydrolase activity of aryl-esterase and subtilisin Carlsberg mutants by molecular dynamics simulations of the second tetrahedral intermediate state
Wook Lee
Ljubica Vojcic
Martin Zacharias
Regular Article 30 July 2009 Pages: 375 - 386
Competing gas-phase fragmentation pathways of asparagine-, glutamine-, and lysine-containing protonated dipeptides
Christian Bleiholder
Béla Paizs
Regular Article 11 November 2009 Pages: 387 - 396
Interplay of mechanical and binding properties of Fibronectin type I
Jiankuai Diao
Andrew J. Maniotis
Emad Tajkhorshid
Regular Article 14 November 2009 Pages: 397 - 405
Implications of fast-time scale dynamics of human DNA/RNA cytosine methyltransferases (DNMTs) for protein function
David A. Evans
Agnieszka Katarzyna Bronowska
Regular Article 18 November 2009 Pages: 407 - 418
Quantum chemical excited state calculations on pigment–protein complexes require thorough geometry re-optimization of experimental crystal structures
Andreas Dreuw
Philipp H. P. Harbach
Michael Wormit
Regular Article 19 November 2009 Pages: 419 - 426
Brief review related to the foundations of time-dependent density functional theory
Thomas A. Niehaus
Norman H. March
Overview 17 May 2009 Pages: 427 - 432
Ab initio dynamic correlation effects in density functional theories: a density based study for argon
Karol Jankowski
Krzysztof Nowakowski
Jan Wasilewski
Regular Article 04 October 2009 Pages: 433 - 444
Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT₆
Mohamed Zbiri
Mark R. Johnson
Fokko M. Mulder
Regular Article 01 April 2009 Pages: 445 - 451
Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method
Anna Pomogaeva
Feng Long Gu
Yuriko Aoki
Regular Article 13 May 2009 Pages: 453 - 460
A joint theoretical and experimental investigation on the ¹³C and ¹H NMR chemical shifts of coumarin derivatives
Philippe d’Antuono
Edith Botek
Jean-Louis Habib-Jiwan
Regular Article 28 August 2009 Pages: 461 - 470
A wavelet-based adaptive method for determining eigenstates of electronic systems
Szilvia Nagy
János Pipek
Regular Article 27 October 2009 Pages: 471 - 479
Exchange repulsion between effective fragment potentials and ab initio molecules
Daniel D. Kemp
Jamie M. Rintelman
Jan H. Jensen
Regular Article 10 November 2009 Pages: 481 - 491
Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field
Yuuichi Orimoto
Feng Long Gu
Yuriko Aoki
Regular Article 05 November 2009 Pages: 493 - 501
Radiationless decay of excited states of tetrahydrocannabinol through the S ₁–S ₀ (conical) intersection
Gábor J. Halász
Andrzej L. Sobolewski
Ágnes Vibók
Regular Article 20 November 2009 Pages: 503 - 509
Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method
Li Kai Yan
Anna Pomogaeva
Yuriko Aoki
Regular Article 14 November 2009 Pages: 511 - 520
Theoretical investigation of the electronic spectrum of pyrazine
Clemens Woywod
Attila Papp
Ágnes Vibók
Regular Article 18 November 2009 Pages: 521 - 533
Transport properties of chrysazine-type molecules
Angelica G. Zacarias
E. K. U. Gross
Regular Article Open access 22 November 2009 Pages: 535 - 541
The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules
Philippe Carbonnière
Alain Dargelos
Claude Pouchan
Regular Article 03 December 2009 Pages: 543 - 554
Current functional theory for multi-electron configuration
Jens N. Bang
Henrik Georg Bohr
Regular Article 30 September 2009 Pages: 555 - 568
Similarity clustering of proteins using substantive knowledge and reconstruction of evolutionary gene histories in herpesvirus
Boris Mirkin
Renata Camargo
Paul Kellam
Regular Article 05 August 2009 Pages: 569 - 581
PromoterSweep: a tool for identification of transcription factor binding sites
Coral del Val
Oliver Pelz
Agnes Hotz-Wagenblatt
Regular Article 01 October 2009 Pages: 583 - 591
Isoform specific gene auto-regulation via miRNAs: a case study on miR-128b and ARPP-21
Molly Megraw
Praveen Sethupathy
Artemis G. Hatzigeorgiou
Regular Article 09 October 2009 Pages: 593 - 598
Optimization of multi-classifiers for computational biology: application to gene finding and expression
Rocío Romero-Zaliz
Cristina Rubio-Escudero
Coral del Val
Regular Article Open access 15 October 2009 Pages: 599 - 611
Repeated two-hybrid screening detects transient protein–protein interactions
Arunachalam Vinayagam
Ulrich Stelzl
Erich E. Wanker
Regular Article 15 October 2009 Pages: 613 - 619
Forces mediating protein–protein interactions: a computational study of p53 “approaching” MDM2
Shubhra Ghosh Dastidar
Arumugam Madhumalar
Chandra S. Verma
Regular Article 22 November 2009 Pages: 621 - 635
Computational classification of microRNAs in next-generation sequencing data
Joshua Riback
Artemis G. Hatzigeorgiou
Martin Reczko
Regular Article 26 November 2009 Pages: 637 - 642