Results 271 to 280 of about 7,558,016 (299)

The multiconfiguration time-dependent Hartree–Fock method for quantum chemical calculations

Journal of Chemical Physics, 2005
Peter Saalfrank, M Nest, T Klamroth
exaly  

QUANTUM-CHEMICAL CALCULATION IN CHEMICAL REACTION

2013
openaire   +1 more source

Quantum chemical calculations and molecular modeling for methylene blue removal from water by a lignin-chitosan blend

International Journal of Biological Macromolecules, 2018
Ahmad B Albadarin, Saeed Shirazian, Mashallah Rezakazemi   +2 more
exaly  

Quantum chemical calculation to elucidate the biodegradation pathway of methylphenanthrene by green microalgae

Water Research, 2020
Tiangang Luan, Xiaoyu Zhou, Cunyuan Zhao
exaly  

Vibrational spectra and quantum chemical calculations of some polyfluoroethers

Journal of Fluorine Chemistry, 1998
S Radice, G Marchionni
exaly  

Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy†

Magnetic Resonance in Chemistry, 2010
Russell Morris, Richard J Darton, Igor L. Moudrakovski   +2 more
exaly  

QUANTUM CHEMICAL CALCULATION PROGRAM, QUANTUM CHEMICAL CALCULATION METHOD, AND QUANTUM CHEMICAL CALCULATION DEVICE

2023
openaire   +1 more source

Experimental determinations and quantum-chemical calculations of the vibrational spectra of -ZnBO and -CaBO

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2013
Hubert Huppertz, Privdoz Mag Reinhard Kaindl, Gerhard Sohr   +2 more
exaly  

Determination of Carbon-13 Chemical Shielding Tensor in the Liquid State by Combining NMR Relaxation Experiments and Quantum Chemical Calculations

Journal of the American Chemical Society, 2002
Olivier Walker, D Canet
exaly  

The quantum chemical calculations of complexes [ET ... A]

International Conference on Science and Technology of Synthetic Metals, 1994
S.V. Monovalikhin, L.O. Atovmyan
openaire   +1 more source