Results 11 to 20 of about 7,558,016 (299)

Ligand Affinities Estimated by Quantum Chemical Calculations [PDF]

Journal of Chemical Theory and Computation, 2010
We present quantum chemical estimates of ligand-binding affinities performed, for the first time, at a level of theory for which there is a hope that dispersion and polarization effects are properly accounted for (MP2/cc-pVTZ) and at the same time effects of solvation, entropy, and sampling are included.
Soderhjelm, Par, Kongsted, Jacob; id_orcid 0000-0002-7725-2164, Ryde, Ulf   +2 more
openaire   +5 more sources

Quantum Scattering Calculations on Chemical Reactions

Annual Review of Physical Chemistry, 2003
▪ Abstract  This review discusses recent quantum scattering calculations on bimolecular chemical reactions in the gas phase. This theory provides detailed and accurate predictions on the dynamics and kinetics of reactions containing three atoms. In addition, the method can now be applied to reactions involving polyatomic molecules.
Althorpe, S, Clary, D
openaire   +4 more sources

Revisiting the Use of Quantum Chemical Calculations in LogP_{octanol-water} Prediction [PDF]

Molecules, 2023
The partition coefficients of drug and drug-like molecules between an aqueous and organic phase are an important property for developing new therapeutics. The predictive power of computational methods is used extensively to predict partition coefficients
Dipankar Roy, Chandan Patel
doaj   +2 more sources

Solvent Distribution Effects on Quantum Chemical Calculations with Quantum Computers [PDF]

Journal of Chemical Theory and Computation, 2022
We present a combination of three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory and the variational quantum eigensolver (VQE) to consider the solvent distribution effects within the framework of quantum-classical hybrid computing. The present method, 3D-RISM-VQE, does not include any statistical errors from the
Yuichiro Yoshida, Wataru Mizukami, Norio Yoshida   +2 more
openaire   +4 more sources

Constant chemical potential approach for quantum chemical calculations in electrocatalysis [PDF]

Beilstein Journal of Nanotechnology, 2014
In order to simulate electrochemical reactions in the framework of quantum chemical methods, density functional theory, methods can be devised that explicitly include the electrochemical potential.
Wolfgang B. Schneider, Alexander A. Auer
doaj   +3 more sources

Quantum chemical calculations of lithium-ion battery electrolyte and interphase species [PDF]

Scientific Data, 2021
Measurement(s) molecule • solid electrolyte interphase Technology Type(s) density functional theory • computational modeling technique Factor Type(s) bond type • charge • spin multiplicity Machine-accessible metadata file describing the reported data ...
Evan Walter Clark Spotte-Smith, Samuel M. Blau, Xiaowei Xie, Hetal D. Patel, Mingjian Wen, Brandon Wood, Shyam Dwaraknath, Kristin Aslaug Persson   +7 more
doaj   +2 more sources

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age [PDF]

, 2011
Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules.
Echenique P, de Castro, Pablo, Estrada J, Hanwell Marcus D, Estrada Jorge, Estrada, Jorge, Hanwell MD, Thomas Jens, Thomas, Jens, Thomas JMH, Adams, Sam, Jens Thomas, de Castro P, Sherwood, Paul, Murray-Rust, Peter, Echenique Pablo, Sam Adams, Sherwood P, Marcus D Hanwell, Pablo de Castro, de Castro Pablo, Pablo Echenique, Jorge Estrada, Murray-Rust P, Toe, Townsend, Joe Townsend, Sherwood Paul, Peter Murray-Rust, Adams S, Adams Sam, Paul Sherwood, Echenique, Pablo, Murray-Rust Peter, Townsend J, Townsend Joe, Townsend, Joe A, Hanwell, Marcus D   +36 more
core   +18 more sources

QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES

Journal of Amasya University the Institute of Sciences and Technology, 2020
HOMO-LUMO energies, hardness, Mulliken, electronic and zero-point energy, Mulliken charges of benzene, fluorobenzene, chlorobenzene, bromobenzene, nitrobenzene, cyanobenzene, trifluoromethyl benzene, ethenylbenzene, di, tri, tetra and penta fluorobenzene
Fatma Kandemirli, Fatma Genç
doaj   +3 more sources

Quantum-Chemical Calculations of Technetium Radiopharmaceuticals

East European Journal of Physics
The synthesis of radiopharmaceuticals is a major task of nuclear medicine, and Technetium-99m (99mTc) has ideal nuclear properties for non-invasive nuclear medical diagnostics by single-photon emission computed tomography (SPECT) – a cheaper method than
K. Vus, V. Trusova, V. Romashyna, U. Malovytsia, O. Zhytniakivska, G. Gorbenko   +5 more
doaj   +2 more sources

Quantum chemical parameters calculations for chlorine derivatives with additional rings

Тонкие химические технологии, 2006
Quantum-mechanical calculations are the important tools for forecasting thermodynamical properties of new photosensitizers which allows to optimize essentially chemical synthesis in a number of chlorine derivatives.
A. A. Mezentseva, E. V. Burlyeva, A. F. Mironov   +2 more
doaj   +1 more source