Quantum Simulation
12,343 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 12229-12240 of 12,343
Molecular and vibrational structure of 2-mercapto pyrimidine and 2,4-diamino-6-hydroxy-5-nitroso pyrimidine: FT-IR, FT-Raman and quantum chemical calculations.
Krishnakumar V, John Xavier R
2006
PubMed
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Molecular structures of the 1,6-disubstituted triptycenes Sb2(C6F4)3 and Bi2(C6F4)3 using gas-phase electron diffraction and ab initio and DFT calculations.
Wann DA, Hinchley SL, Robertson HE, Al-Jabar NA, Massey AG, Rankin DW
2006
PubMed
Dalton transactions (Cambridge, England : 2003)
Photo-induced desorption of NO from NiO(100): calculation of the four-dimensional potential energy surfaces and systematic wave packet studies.
Mehdaoui I, Kröner D, Pykavy M, Freund HJ, Klüner T
2006
PubMed
Physical chemistry chemical physics : PCCP
Quantum chemical simulation of excited states of chlorophylls, bacteriochlorophylls and their complexes.
Linnanto J, Korppi-Tommola J
2006
PubMed
Physical chemistry chemical physics : PCCP
Separation of 47Ti and 49Ti solid-state NMR lineshapes by static QCPMG experiments at multiple fields.
Larsen FH, Farnan I, Lipton AS
2006
PubMed
Journal of magnetic resonance (San Diego, Calif. : 1997)
Specific parametrisation of a hybrid potential to simulate reactions in phosphatases.
Arantes GM, Loos M
2006
PubMed
Physical chemistry chemical physics : PCCP
Structure of the pyrroloquinoline quinone radical in quinoprotein ethanol dehydrogenase.
Kay CW, Mennenga B, Görisch H, Bittl R
2006
PubMed
The Journal of biological chemistry
Studying reactive processes with classical dynamics: rebinding dynamics in MbNO.
Nutt DR, Meuwly M
2006
PubMed
Biophysical journal
The cytotoxicity of ortho alkyl substituted 4-X-phenols: a QSAR based on theoretical bond lengths and electron densities.
Loader RJ, Singh N, O'malley PJ, Popelier PL
2006
PubMed
Bioorganic & medicinal chemistry letters
The Fe-CO bond energy in myoglobin: a QM/MM study of the effect of tertiary structure.
Strickland N, Mulholland AJ, Harvey JN
2006
PubMed
Biophysical journal
The hydration structure of 18-crown-6/K+ complex as studied by Monte Carlo simulation using ab initio fitted potential.
Krongsuk S, Kerdcharoen T, Hannongbua S
2006
PubMed
Journal of molecular graphics & modelling
Triple-quantum correlation NMR experiments in solids using J-couplings.
Fayon F, Roiland C, Emsley L, Massiot D
2006
PubMed
Journal of magnetic resonance (San Diego, Calif. : 1997)