Results 21 to 30 of about 7,558,016 (299)
Quantum-Chemical Quasi-Docking for Molecular Dynamics Calculations
Nanomaterials, 2022 The quantum quasi-docking procedure is used to compare the docking accuracies of two quantum-chemical semiempirical methods, namely, PM6-D3H4X and PM7. Quantum quasi-docking is an approximation to quantum docking.
Alexey Sulimov +3 more
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Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion [PDF]
, 2022 The many-body expansion (MBE) provides an attractive fragmentation method for the efficient quantum-chemical treatment of molecular clusters. However, its convergence with the many-body order is generally slow for molecular clusters that exhibit large ...
Stefanie, Schürmann +3 more
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Quantum Chemical Calculation of the Monoaminocarbonic Acids [PDF]
Chemistry and Chemical Technology, 2010 For the first time quantum chemical MNDO method has been used for the calculation of a classical row of monoaminocarbonic acids of glycines, α-alanines, β-alanines, valines, isoleucines, norvalines and γ–aminobutyric acids, leucines and phenylalanines. The optimized geometrical and electronic structure of these compounds has been received.
Babkin, Vladimir +4 more
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Mechanisms of metal-dependent non-redox decarboxylases from quantum chemical calculations
Computational and Structural Biotechnology Journal, 2021 Quantum chemical calculations are today an extremely valuable tool for studying enzymatic reaction mechanisms. In this mini-review, we summarize our recent work on several metal-dependent decarboxylases, where we used the so-called cluster approach to ...
Xiang Sheng, Fahmi Himo
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Results in Engineering, 2022 The use of organic compounds to prevent the corrosion of mild steel has become widespread in recent years. Among the countless chemical compounds used as possible inhibitors, phenyltrazole derivatives stand out as inexpensive and effective molecules in ...
Anees A. Khadom, Adiba A. Mahmmod
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Infrared Spectral Fingerprint of Neutral and Charged Endo- and Exohedral Metallofullerenes
The Astrophysical Journal Supplement Series, 2023 Small metal-containing molecules have been detected and recognized as one of the hybrid species that are efficiently formed in space, especially in the circumstellar envelopes of evolved stars.
R. Barzaga +7 more
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Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations [PDF]
, 2020 The systematic exploration of synthetic pathways to afford a desired product through quantum chemical calculations remains a considerable challenge. In 2013, Maeda et al.
Tsuyoshi, Mita +2 more
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Molecules, 2012 Monosilicon analogs of phenolates and phenylthiolates are studied by quantum chemical calculations. Three different silaphenolates and three different silaphenylthiolates are possible; the ortho-, meta-, and para-isomers. For the silaphenolates, the meta-
Henrik Ottosson, Alvi Muhammad Rouf
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An Ontology and Semantic Web Service for Quantum Chemistry Calculations. [PDF]
, 2019 The purpose of this article is to present an ontology, termed OntoCompChem, for quantum chemistry calculations as performed by the Gaussian quantum chemistry software, as well as a semantic web service named MolHub.
Akroyd, Jethro +7 more
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Exploiting periodic first-principles calculations in NMR spectroscopy of disordered solids [PDF]
, 2013 Much of the information contained within solid-state nuclear magnetic resonance (NMR) spectra remains unexploited because of the challenges in obtaining high-resolution spectra and the difficulty in assigning those spectra.
Ashbrook, Sharon Elizabeth +3 more
core +1 more source