Results 61 to 70 of about 11,792 (181)

Computer modeling of amorphous silica structures

, 2020
An algorithm for large cluster construction for quantum-chemical modeling of amorphous silica structures is suggested. The algorithm is based on the conception that different species of disperse amorphous silica, namely aerosil, silica gel and aerogel ...
Sheka E., Khavryutchenko V.
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Transporte de fônons em geometrias fractais [PDF]

, 2012
Dissertação (mestrado) - Universidade Federal de Santa Catarina, Centro Tecnológico, Programa de Pós-Graduação em Engenharia Elétrica, Florianópolis, 2010O transporte térmico em geometrias fractais é investigado utilizando o formalismo de funções de ...
Rocha, Edroaldo Lummertz da
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Computer-aided molecular design : theory and applications /

, 1996
The computer-aided design of novel molecular systems has undoubtedly reached the stage of a mature discipline offering a broad range of tools available to virtually any chemist.
Weber, Jacques., Doucet, Jean-Pierre.
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Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models

, 2022
Andrew E. Blanchard, Pei Zhang, Debsindhu Bhowmik, Kshitij Mehta, John Gounley, Samuel Temple Reeve, Stephan Irle, Massimiliano Lupo Pasini   +7 more
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Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study

Argyrodite-type Ag-based sulfides combine exceptionally low lattice thermal and high ionic conductivity, making them promising candidates for thermoelectric and solid-state energy applications. In this work, we studied Ag8TS6 (T= Si, Ge, Sn) argyrodite family by combining chemical-bonding analysis, lattice vibrational properties simulation, and ...
Bustamante, Joana, Ghata, Anupama, Naik, Aakash A., Ertural, Christina, Ueltzen, Katharina, Zeier, Wolfgang G., George, Janine   +6 more
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Protein-ligand binding affinities from large-scale quantum mechanical simulations

, 2012
The accurate prediction of protein-drug binding affinities is a major aim of computational drug optimisation and development. A quantitative measure of binding affinity is provided by the free energy of binding, and such calculations typically require ...
Fox, Stephen J, Fox, Stephen J.
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Physics based optical modeling of iron disulfide thin films

In this work, physics based optical modeling is carried out using iron disulfide thin films deposited by using a plasma-assisted, radio frequency-powered technique.
Kumar, Dayanand, Alhassan, Saeed, Abdul Hadi, Sabina, Elatab, Nazek, Zaka, Awais, Pal, Pratibha, Nayfeh, Ammar   +6 more
core   +1 more source

Non-numerical modeling in chemistry

, 1987
“Numerical Precision is the very soul of science” (D'Arcy Thompson, “On Growth and Form”)“Insofar as quantum mechanics is correct, chemical questions are problems in applied mathematics.” (Eyring, Walter, and Kimball, “Quantum Chemistry”)“A picture is ...
Trindle, Carl
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Molecular modeling applied to Chemical Engineering: modeling the acetic anhydride hydrolysis reaction

, 2022
Esse estudo busca evidenciar a efetividade da modelagem molecular através de softwares freewares junto a sua aplicabilidade em técnicas de modelagem amplamente empregadas na engenharia química. Para isso, o estudo foi dividido em duas partes.
Francisco, Gustavo Stanev [UNIFESP]
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Computational chemistry studies of carbohydrates, fullerenes and other systems: molecular mechanics modeling, molecular dynamics simulations and quantum chemical calculations

, 1993
Ce travail de thèse consiste tout d'abord en l'étude théorique par des méthodes ab initio (CASSCF, MRCI, Moeller-Plesset) ainsi que par la mécanique moléculaire et la dynamique moléculaire de radicaux aminoxyles allant du modèle le plus simple, H₂NO, à des structures plus complexes telles que des sucres marqués par un groupe aminoxyle.
openaire   +2 more sources