Authors: Redakce
Subject Terms: fyzika pevné fáze, chemie, teorie funkcionálu hustoty, Nobelova cena, Walter Kohn, solid state physics, chemistry, density functional theory, Nobel Prize
Subject Geographic: 41-41
File Description: média; svazek
Authors: Redakce
Subject Terms: teoretická fyzika, fyzika pevné fáze, teorie funkcionálu hustoty, chemie, metody kvantové chemie, Nobelova cena, Walter Kohn, John A. Pople, Werner Hanke, theoretical physics, solid state physics, density functional theory, chemistry, quantum chemistry methods, Nobel Prize
Subject Geographic: 41-44
File Description: média; svazek
Authors: Šob, Mojmír
Subject Terms: fyzika pevných látek, chemie, teorie funkcionálu hustoty, Nobelova cena, Walter Kohn, solid state physics, chemistry, density functional theory, Nobel Prize
Subject Geographic: 381-382
File Description: média; svazek
Authors: Dvořáková Hana, Kaminský Jakub, Moravcová Jitka, Štursa Jan
Subject Terms: Density functional theory, NOE, Conformational analysis, Aryl-substituted resorc[4]arenes
Time: 1199, 1222
File Description: electronic
Authors: Boublík Tomáš
Subject Terms: Hard sphere–hard dumbbell mixture, Thermodynamics, Heteronuclear dumbbell, Density functional theory, Local density approximation, Hard body, Statistical geometry, Residual chemical potential, Enlarged hard dumbbell, Inhomogeneous system
File Description: electronic
Subject Terms: Thermodynamics, Thin films, Phase transitions, Density functional theory
File Description: electronic
Authors: Wang Xueye, Yu Wenhao, Yu Xinliang, Yi Bing
Subject Terms: Radical copolymerization, Quantum chemical, QSPR, Monomer reactivity ratios, Density functional theory, Artificial neural network
Time: 1279, 1294
File Description: electronic
Authors: Kozmon Stanislav, Tvaroška Igor, Sihelniková Lucie
Subject Terms: Inhibitors, Conformation analysis, Glycosylation, Enzymes, Density functional theory calculations, Transition state analogues, Glycosyltransferases, Docking, Carbohydrates
File Description: electronic
Authors: Hobza Pavel, Řezáč Jan
Subject Terms: DNA hybridization, Stacking interactions, DNA stability, Solvation, Thermodynamics, Density functional theory, DFT calculations
File Description: electronic
Authors: Jin Ping, Politzer Peter, Concha Monica C., Murray Jane S.
Subject Terms: Chemical potential, Hardness, Polarizability, Group hardness, Density functional theory, Charge capacity
File Description: electronic
Authors: Honzíček Jan, Vinklárek Jaromír, Paláčková Hana
Subject Terms: EPR spectroscopy, Vanadocene dichloride, Vanadium, Antitumor activity, Amino acids, Density functional theory, Metallocenes, DFT calculations
File Description: electronic
Authors: Kulhánek Petr, Potáček Milan, Koča Jaroslav
Subject Terms: Molecular modeling, Cris-cross cycloadditions, Density functional theory
File Description: electronic
Authors: Havlas Zdeněk, Bock Hans
Subject Terms: Radical ions, Ab initio calculations, Density functional theory, X-Ray diffraction, Hydrocarbon radical anions
Time: 1245, 1263
File Description: electronic
Authors: Fabian Jürgen, Mehlhorn Achim, Rauwolf Cordula
Subject Terms: Donor compounds, Ab initio calculations, Face-to-face stacking, Density functional theory, Donor-acceptor interaction, Self-consistent reaction field, Solvent effect, Acceptor compounds, Charge-transfer complexes, Quantum chemistry
Time: 1223, 1244
File Description: electronic