Quantum Simulation
13,277 papers
Quantum Simulation Research Context
This category collects papers on quantum simulation methods for chemistry, materials, many-body systems, condensed matter, and physics models.
Showing 12913-12924 of 13,277
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
A DFT study on the vibrational spectroscopy of protoporphyrin IX.
Billes F, Várady B
A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.
Alves CN, Martí S, Castillo R, Andrés J, Moliner V, Tuñón I, Silla E
A study in the computation time required for the inclusion of strain field effects in Bloch-wave simulations of TEM diffraction contrast images.
Dulong BJ, Haynes RD, Robertson MD
Ab initio study of ground state MH2, HMHe+ and MHe2(2+), M = Mg, Ca.
Page AJ, von Nagy-Felsobuki EI
Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels. AM1/DFT electronic structure investigations and QSAR studies.
Turabekova MA, Rasulev BF, Levkovich MG, Abdullaev ND, Leszczynski J
Catalytic mechanism of l,l-diaminopimelic acid with diaminopimelate epimerase by molecular docking simulations.
Brunetti L, Galeazzi R, Orena M, Bottoni A
Conformational analyses of thiirane-based gelatinase inhibitors.
Lee M, Hesek D, Shi Q, Noll BC, Fisher JF, Chang M, Mobashery S
ENDOR evidence for the quantum exchange of the methylene protons.
Herak JN
Ground state spin-switching via targeted structural distortion: twisted single-molecule magnets from derivatised salicylaldoximes.
Milios CJ, Piligkos S, Brechin EK
Intramolecular interactions in protonated peptides: H+ PheGlyGly and H+ GlyGlyPhe.
Vaden TD, de Boer TS, Simons JP, Snoek LC
NMR analysis of partially folded states and persistent structure in the alpha subunit of tryptophan synthase: implications for the equilibrium folding mechanism of a 29-kDa TIM barrel protein.
Vadrevu R, Wu Y, Matthews CR