nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
Ab initio dynamic correlation effects in density functional theories: a density based study for argon
|
Jankowski, Karol |
|
2009 |
|
3-6 |
p. 433-444 |
artikel |
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 |
|
3-6 |
p. 245-252 |
artikel |
3 |
A DFT study of uracil and 5-bromouracil in nanodroplets
|
Mourik, Tanja van |
|
2009 |
|
3-6 |
p. 233-244 |
artikel |
4 |
A Festschrift in honor of Sándor Suhai’s 65th birthday
|
Jalkanen, Karl James |
|
2009 |
|
3-6 |
p. 101-105 |
artikel |
5 |
A joint theoretical and experimental investigation on the 13C and 1H NMR chemical shifts of coumarin derivatives
|
d’Antuono, Philippe |
|
2009 |
|
3-6 |
p. 461-470 |
artikel |
6 |
Analytical derivation of the Hückel “4n + 2 rule”
|
Mayer, István |
|
2009 |
|
3-6 |
p. 203-206 |
artikel |
7 |
Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field
|
Orimoto, Yuuichi |
|
2009 |
|
3-6 |
p. 493-501 |
artikel |
8 |
A quantum chemical study of reactions of DNA bases with sulphur mustard: a chemical warfare agent
|
Shukla, P. K. |
|
2009 |
|
3-6 |
p. 269-278 |
artikel |
9 |
A wavelet-based adaptive method for determining eigenstates of electronic systems
|
Nagy, Szilvia |
|
2009 |
|
3-6 |
p. 471-479 |
artikel |
10 |
Brief review related to the foundations of time-dependent density functional theory
|
Niehaus, Thomas A. |
|
2009 |
|
3-6 |
p. 427-432 |
artikel |
11 |
Charge transfer between DNA and proteins in the nucleosomes
|
Ladik, János |
|
2009 |
|
3-6 |
p. 185-191 |
artikel |
12 |
Competing gas-phase fragmentation pathways of asparagine-, glutamine-, and lysine-containing protonated dipeptides
|
Bleiholder, Christian |
|
2009 |
|
3-6 |
p. 387-396 |
artikel |
13 |
Computational classification of microRNAs in next-generation sequencing data
|
Riback, Joshua |
|
2009 |
|
3-6 |
p. 637-642 |
artikel |
14 |
Current functional theory for multi-electron configuration
|
Bang, Jens N. |
|
2009 |
|
3-6 |
p. 555-568 |
artikel |
15 |
Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT6
|
Zbiri, Mohamed |
|
2009 |
|
3-6 |
p. 445-451 |
artikel |
16 |
Effects of bundling on the properties of the SPC water model
|
Fuhrmans, Marc |
|
2009 |
|
3-6 |
p. 335-344 |
artikel |
17 |
Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method
|
Pomogaeva, Anna |
|
2009 |
|
3-6 |
p. 453-460 |
artikel |
18 |
Exchange repulsion between effective fragment potentials and ab initio molecules
|
Kemp, Daniel D. |
|
2009 |
|
3-6 |
p. 481-491 |
artikel |
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 |
|
3-6 |
p. 365-373 |
artikel |
20 |
Forces mediating protein–protein interactions: a computational study of p53 “approaching” MDM2
|
Dastidar, Shubhra Ghosh |
|
2009 |
|
3-6 |
p. 621-635 |
artikel |
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 |
|
3-6 |
p. 253-268 |
artikel |
22 |
Implications of fast-time scale dynamics of human DNA/RNA cytosine methyltransferases (DNMTs) for protein function
|
Evans, David A. |
|
2009 |
|
3-6 |
p. 407-418 |
artikel |
23 |
Interplay of mechanical and binding properties of Fibronectin type I
|
Diao, Jiankuai |
|
2009 |
|
3-6 |
p. 397-405 |
artikel |
24 |
Isoform specific gene auto-regulation via miRNAs: a case study on miR-128b and ARPP-21
|
Megraw, Molly |
|
2009 |
|
3-6 |
p. 593-598 |
artikel |
25 |
Mathematical models for estimating effective diffusion parameters of spherical drug delivery devices
|
Wang, Song |
|
2009 |
|
3-6 |
p. 659-669 |
artikel |
26 |
Mechanism of a proton pump analyzed with computer simulations
|
Bondar, Ana-Nicoleta |
|
2009 |
|
3-6 |
p. 353-363 |
artikel |
27 |
On the structure, infrared and Raman spectra of the 2:1 cysteine–Zn complex
|
Kieninger, Martina |
|
2009 |
|
3-6 |
p. 279-291 |
artikel |
28 |
Optimization of multi-classifiers for computational biology: application to gene finding and expression
|
Romero-Zaliz, Rocío |
|
2009 |
|
3-6 |
p. 599-611 |
artikel |
29 |
PromoterSweep: a tool for identification of transcription factor binding sites
|
Val, Coral del |
|
2009 |
|
3-6 |
p. 583-591 |
artikel |
30 |
Publication list of Professor Sándor Suhai
|
Suhai, Sándor |
|
2009 |
|
3-6 |
p. 107-119 |
artikel |
31 |
Quantum chemical excited state calculations on pigment–protein complexes require thorough geometry re-optimization of experimental crystal structures
|
Dreuw, Andreas |
|
2009 |
|
3-6 |
p. 419-426 |
artikel |
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 |
|
3-6 |
p. 293-303 |
artikel |
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 |
|
3-6 |
p. 305-317 |
artikel |
34 |
Radiationless decay of excited states of tetrahydrocannabinol through the S1–S0 (conical) intersection
|
Halász, Gábor J. |
|
2009 |
|
3-6 |
p. 503-509 |
artikel |
35 |
Raman spectroscopy study of breast disease
|
Moreno, Marcelo |
|
2009 |
|
3-6 |
p. 329-334 |
artikel |
36 |
Rationalizing perhydrolase activity of aryl-esterase and subtilisin Carlsberg mutants by molecular dynamics simulations of the second tetrahedral intermediate state
|
Lee, Wook |
|
2009 |
|
3-6 |
p. 375-386 |
artikel |
37 |
Repeated two-hybrid screening detects transient protein–protein interactions
|
Vinayagam, Arunachalam |
|
2009 |
|
3-6 |
p. 613-619 |
artikel |
38 |
Review of biorthogonal coupled cluster representations for electronic excitation
|
Schirmer, Jochen |
|
2009 |
|
3-6 |
p. 145-172 |
artikel |
39 |
Rigid assembly and Monte Carlo models of stable and unstable chromatin structures: the effect of nucleosomal spacing
|
Aumann, Frank |
|
2009 |
|
3-6 |
p. 217-231 |
artikel |
40 |
Role of quantum chemical calculations in molecular biophysics with a historical perspective
|
Kukushkin, Alexander K. |
|
2009 |
|
3-6 |
p. 121-144 |
artikel |
41 |
Similarity clustering of proteins using substantive knowledge and reconstruction of evolutionary gene histories in herpesvirus
|
Mirkin, Boris |
|
2009 |
|
3-6 |
p. 569-581 |
artikel |
42 |
Surface-enhanced Raman scattering: a new optical probe in molecular biophysics and biomedicine
|
Kneipp, Janina |
|
2009 |
|
3-6 |
p. 319-327 |
artikel |
43 |
The application of quantum chemistry and condensed matter theory in studying amino-acids, protein folding and anticancer drug technology
|
March, N. H. |
|
2009 |
|
3-6 |
p. 193-201 |
artikel |
44 |
The determination of Wilson–Decius F matrix elements from Cartesian force constants
|
McIntosh, Douglas F. |
|
2009 |
|
3-6 |
p. 177-184 |
artikel |
45 |
The generic geometry of helices and their close-packed structures
|
Olsen, Kasper |
|
2009 |
|
3-6 |
p. 207-215 |
artikel |
46 |
The mechanisms of excited states in enzymes
|
Petersen, F. N. R. |
|
2009 |
|
3-6 |
p. 345-352 |
artikel |
47 |
Theoretical investigation of the electronic spectrum of pyrazine
|
Woywod, Clemens |
|
2009 |
|
3-6 |
p. 521-533 |
artikel |
48 |
Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method
|
Yan, Li Kai |
|
2009 |
|
3-6 |
p. 511-520 |
artikel |
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 |
|
3-6 |
p. 543-554 |
artikel |
50 |
TissueDistributionDBs: a repository of organism-specific tissue-distribution profiles
|
Kogenaru, Sunitha |
|
2009 |
|
3-6 |
p. 651-658 |
artikel |
51 |
Towards interactive 3D graphics in chemistry publications
|
Vasilyev, Vladislav |
|
2009 |
|
3-6 |
p. 173-176 |
artikel |
52 |
Transport properties of chrysazine-type molecules
|
Zacarias, Angelica G. |
|
2009 |
|
3-6 |
p. 535-541 |
artikel |
53 |
Why similar protein sequences encode similar three-dimensional structures?
|
Kaczanowski, Szymon |
|
2009 |
|
3-6 |
p. 643-650 |
artikel |