Quantum Simulation
10 papers for year 2009 from PubMed
Showing 1-10 of 10
A variety of electrostatic interactions and adducts can activate NAD(P) cofactors for hydride transfer.
Meijers R, Cedergren-Zeppezauer E
2009
PubMed
Chemico-biological interactions
Accurate micro- and macro- gas phase basicities of hydroxyl-radical-modified pyrimidines estimated by advanced quantum chemistry methods.
Cysewski P, Kozłowska K, Szefler B
2009
PubMed
Journal of molecular modeling
Computational study of steric and spectroscopic characteristics of bi-chromophoric cyanine dyes: comparison with experimental data.
Schaberle FA, Galembeck SE, Borissevitch IE
2009
PubMed
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
DFT conformation and energies of amylose fragments at atomic resolution. Part 1: Syn forms of alpha-maltotetraose.
Schnupf U, Willett JL, Bosma W, Momany FA
2009
PubMed
Carbohydrate research
DFT conformation and energies of amylose fragments at atomic resolution. Part 2: 'Band-flip' and 'kink' forms of alpha-maltotetraose.
Schnupf U, Willett JL, Momany FA
2009
PubMed
Carbohydrate research
Optimal control in NMR spectroscopy: numerical implementation in SIMPSON.
Tosner Z, Vosegaard T, Kehlet C, Khaneja N, Glaser SJ, Nielsen NC
2009
PubMed
Journal of magnetic resonance (San Diego, Calif. : 1997)
Photoluminescence of 1-phenyl,3-methyl pyrazoloquinoline derivatives.
Koścień E, Gondek E, Jarosz B, Danel A, Nizioł J, Kityk AV
2009
PubMed
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
S K-edge NEXAFS spectra of model systems for SO2 on TiO2 (110): a TDDFT simulation.
De Francesco R, Stener M, Fronzoni G
2009
PubMed
Physical chemistry chemical physics : PCCP
The post-SCF quantum chemistry characteristics of inter- and intra-strand stacking interactions in d(CpG) and d(GpC) steps found in B-DNA, A-DNA and Z-DNA crystals.
Cysewski P
2009
PubMed
Journal of molecular modeling
UV-vis absorption spectra of 1,4-dialkoxy-2,5-bis[2-(thien-2-yl)ethenyl]benzenes.
Fuks-Janczarek I, Reshak AH, Kuźnik W, Kityk IV, Gabański R, Lapkowski M, Motyka R, Suwiński J
2009
PubMed
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy