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 +36 more
core +18 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 +2 more
doaj +1 more source
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
core +2 more sources
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
doaj +1 more source
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
doaj +1 more source
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
core +2 more sources
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
core +2 more sources
Constant chemical potential approach for quantum chemical calculations in electrocatalysis
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 +1 more source
Cumhuriyet Science Journal, 2022 In this work, quantum chemical calculations were performed on valdecoxib (VLB), a highly selective and potent COX-2 inhibitor, and its hydroxylated derivative (1H-VLB), an active metabolite.
Öznur Doğan Ulu, Sümeyya Serin
doaj +1 more source
Evaluation of adsorption performance and quantum chemical modeling of pesticides removal using Cell-MG hybrid adsorbent [PDF]
Science of Sintering, 2021 Magnetite (MG) modified cellulose membrane (Cell-MG), obtained by reaction of 3-aminosilane and subsequently with diethylenetriaminepentaacetic acid dianhydride functionalized waste Cell fibers (Cell-NH2 and Cell-DTPA, respectively), and amino ...
Perendija Jovana +7 more
doaj +1 more source