| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio dynamic correlation effects in density functional theories: a density based study for argon
|
Jankowski, Karol
|
|
2009
|
125 |
3-6 |
p. 433-444
|
article
|
| 2 |
Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior
|
Fonseca Guerra, Célia
|
|
2009
|
125 |
3-6 |
p. 245-252
|
article
|
| 3 |
A DFT study of uracil and 5-bromouracil in nanodroplets
|
Mourik, Tanja van
|
|
2009
|
125 |
3-6 |
p. 233-244
|
article
|
| 4 |
A Festschrift in honor of Sándor Suhai’s 65th birthday
|
Jalkanen, Karl James
|
|
2009
|
125 |
3-6 |
p. 101-105
|
article
|
| 5 |
A joint theoretical and experimental investigation on the 13C and 1H NMR chemical shifts of coumarin derivatives
|
d’Antuono, Philippe
|
|
2009
|
125 |
3-6 |
p. 461-470
|
article
|
| 6 |
Analytical derivation of the Hückel “4n + 2 rule”
|
Mayer, István
|
|
2009
|
125 |
3-6 |
p. 203-206
|
article
|
| 7 |
Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field
|
Orimoto, Yuuichi
|
|
2009
|
125 |
3-6 |
p. 493-501
|
article
|
| 8 |
A quantum chemical study of reactions of DNA bases with sulphur mustard: a chemical warfare agent
|
Shukla, P. K.
|
|
2009
|
125 |
3-6 |
p. 269-278
|
article
|
| 9 |
A wavelet-based adaptive method for determining eigenstates of electronic systems
|
Nagy, Szilvia
|
|
2009
|
125 |
3-6 |
p. 471-479
|
article
|
| 10 |
Brief review related to the foundations of time-dependent density functional theory
|
Niehaus, Thomas A.
|
|
2009
|
125 |
3-6 |
p. 427-432
|
article
|
| 11 |
Charge transfer between DNA and proteins in the nucleosomes
|
Ladik, János
|
|
2009
|
125 |
3-6 |
p. 185-191
|
article
|
| 12 |
Competing gas-phase fragmentation pathways of asparagine-, glutamine-, and lysine-containing protonated dipeptides
|
Bleiholder, Christian
|
|
2009
|
125 |
3-6 |
p. 387-396
|
article
|
| 13 |
Computational classification of microRNAs in next-generation sequencing data
|
Riback, Joshua
|
|
2009
|
125 |
3-6 |
p. 637-642
|
article
|
| 14 |
Current functional theory for multi-electron configuration
|
Bang, Jens N.
|
|
2009
|
125 |
3-6 |
p. 555-568
|
article
|
| 15 |
Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT6
|
Zbiri, Mohamed
|
|
2009
|
125 |
3-6 |
p. 445-451
|
article
|
| 16 |
Effects of bundling on the properties of the SPC water model
|
Fuhrmans, Marc
|
|
2009
|
125 |
3-6 |
p. 335-344
|
article
|
| 17 |
Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method
|
Pomogaeva, Anna
|
|
2009
|
125 |
3-6 |
p. 453-460
|
article
|
| 18 |
Exchange repulsion between effective fragment potentials and ab initio molecules
|
Kemp, Daniel D.
|
|
2009
|
125 |
3-6 |
p. 481-491
|
article
|
| 19 |
Excitation of the M intermediates of wild-type bacteriorhodopsin and mutant D96N: temperature dependence of absorbance, electric responses and proton movements
|
Tóth-Boconádi, Rudolf
|
|
2009
|
125 |
3-6 |
p. 365-373
|
article
|
| 20 |
Forces mediating protein–protein interactions: a computational study of p53 “approaching” MDM2
|
Dastidar, Shubhra Ghosh
|
|
2009
|
125 |
3-6 |
p. 621-635
|
article
|
| 21 |
Hydrogen bonding in the urea dimers and adenine–thymine DNA base pair: anharmonic effects in the intermolecular H-bond and intramolecular H-stretching vibrations
|
Bende, Attila
|
|
2009
|
125 |
3-6 |
p. 253-268
|
article
|
| 22 |
Implications of fast-time scale dynamics of human DNA/RNA cytosine methyltransferases (DNMTs) for protein function
|
Evans, David A.
|
|
2009
|
125 |
3-6 |
p. 407-418
|
article
|
| 23 |
Interplay of mechanical and binding properties of Fibronectin type I
|
Diao, Jiankuai
|
|
2009
|
125 |
3-6 |
p. 397-405
|
article
|
| 24 |
Isoform specific gene auto-regulation via miRNAs: a case study on miR-128b and ARPP-21
|
Megraw, Molly
|
|
2009
|
125 |
3-6 |
p. 593-598
|
article
|
| 25 |
Mathematical models for estimating effective diffusion parameters of spherical drug delivery devices
|
Wang, Song
|
|
2009
|
125 |
3-6 |
p. 659-669
|
article
|
| 26 |
Mechanism of a proton pump analyzed with computer simulations
|
Bondar, Ana-Nicoleta
|
|
2009
|
125 |
3-6 |
p. 353-363
|
article
|
| 27 |
On the structure, infrared and Raman spectra of the 2:1 cysteine–Zn complex
|
Kieninger, Martina
|
|
2009
|
125 |
3-6 |
p. 279-291
|
article
|
| 28 |
Optimization of multi-classifiers for computational biology: application to gene finding and expression
|
Romero-Zaliz, Rocío
|
|
2009
|
125 |
3-6 |
p. 599-611
|
article
|
| 29 |
PromoterSweep: a tool for identification of transcription factor binding sites
|
Val, Coral del
|
|
2009
|
125 |
3-6 |
p. 583-591
|
article
|
| 30 |
Publication list of Professor Sándor Suhai
|
Suhai, Sándor
|
|
2009
|
125 |
3-6 |
p. 107-119
|
article
|
| 31 |
Quantum chemical excited state calculations on pigment–protein complexes require thorough geometry re-optimization of experimental crystal structures
|
Dreuw, Andreas
|
|
2009
|
125 |
3-6 |
p. 419-426
|
article
|
| 32 |
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
|
Knapp-Mohammady, Michaela
|
|
2009
|
125 |
3-6 |
p. 293-303
|
article
|
| 33 |
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
|
Han, Wen-Ge
|
|
2009
|
125 |
3-6 |
p. 305-317
|
article
|
| 34 |
Radiationless decay of excited states of tetrahydrocannabinol through the S1–S0 (conical) intersection
|
Halász, Gábor J.
|
|
2009
|
125 |
3-6 |
p. 503-509
|
article
|
| 35 |
Raman spectroscopy study of breast disease
|
Moreno, Marcelo
|
|
2009
|
125 |
3-6 |
p. 329-334
|
article
|
| 36 |
Rationalizing perhydrolase activity of aryl-esterase and subtilisin Carlsberg mutants by molecular dynamics simulations of the second tetrahedral intermediate state
|
Lee, Wook
|
|
2009
|
125 |
3-6 |
p. 375-386
|
article
|
| 37 |
Repeated two-hybrid screening detects transient protein–protein interactions
|
Vinayagam, Arunachalam
|
|
2009
|
125 |
3-6 |
p. 613-619
|
article
|
| 38 |
Review of biorthogonal coupled cluster representations for electronic excitation
|
Schirmer, Jochen
|
|
2009
|
125 |
3-6 |
p. 145-172
|
article
|
| 39 |
Rigid assembly and Monte Carlo models of stable and unstable chromatin structures: the effect of nucleosomal spacing
|
Aumann, Frank
|
|
2009
|
125 |
3-6 |
p. 217-231
|
article
|
| 40 |
Role of quantum chemical calculations in molecular biophysics with a historical perspective
|
Kukushkin, Alexander K.
|
|
2009
|
125 |
3-6 |
p. 121-144
|
article
|
| 41 |
Similarity clustering of proteins using substantive knowledge and reconstruction of evolutionary gene histories in herpesvirus
|
Mirkin, Boris
|
|
2009
|
125 |
3-6 |
p. 569-581
|
article
|
| 42 |
Surface-enhanced Raman scattering: a new optical probe in molecular biophysics and biomedicine
|
Kneipp, Janina
|
|
2009
|
125 |
3-6 |
p. 319-327
|
article
|
| 43 |
The application of quantum chemistry and condensed matter theory in studying amino-acids, protein folding and anticancer drug technology
|
March, N. H.
|
|
2009
|
125 |
3-6 |
p. 193-201
|
article
|
| 44 |
The determination of Wilson–Decius F matrix elements from Cartesian force constants
|
McIntosh, Douglas F.
|
|
2009
|
125 |
3-6 |
p. 177-184
|
article
|
| 45 |
The generic geometry of helices and their close-packed structures
|
Olsen, Kasper
|
|
2009
|
125 |
3-6 |
p. 207-215
|
article
|
| 46 |
The mechanisms of excited states in enzymes
|
Petersen, F. N. R.
|
|
2009
|
125 |
3-6 |
p. 345-352
|
article
|
| 47 |
Theoretical investigation of the electronic spectrum of pyrazine
|
Woywod, Clemens
|
|
2009
|
125 |
3-6 |
p. 521-533
|
article
|
| 48 |
Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method
|
Yan, Li Kai
|
|
2009
|
125 |
3-6 |
p. 511-520
|
article
|
| 49 |
The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules
|
Carbonnière, Philippe
|
|
2009
|
125 |
3-6 |
p. 543-554
|
article
|
| 50 |
TissueDistributionDBs: a repository of organism-specific tissue-distribution profiles
|
Kogenaru, Sunitha
|
|
2009
|
125 |
3-6 |
p. 651-658
|
article
|
| 51 |
Towards interactive 3D graphics in chemistry publications
|
Vasilyev, Vladislav
|
|
2009
|
125 |
3-6 |
p. 173-176
|
article
|
| 52 |
Transport properties of chrysazine-type molecules
|
Zacarias, Angelica G.
|
|
2009
|
125 |
3-6 |
p. 535-541
|
article
|
| 53 |
Why similar protein sequences encode similar three-dimensional structures?
|
Kaczanowski, Szymon
|
|
2009
|
125 |
3-6 |
p. 643-650
|
article
|
Journal description