المؤلفون: Matthias D'hooghe, Saron Catak, Norbert De Kimpe, Michel Waroquier, Veronique Van Speybroeck

المصدر: JOURNAL OF ORGANIC CHEMISTRY

مصطلحات موضوعية: Bromides, Models, Molecular, Intramolecular reaction, Stereochemistry, Aziridines, Stacking, Ring (chemistry), Catalysis, 3-DIPOLAR CYCLOADDITIONS, DENSITY-FUNCTIONAL THEORY, Nucleophile, Benzyl Compounds, Non-covalent interactions, Computer Simulation, THERMOCHEMICAL KINETICS, ASYMMETRIC-SYNTHESIS, Ions, chemistry.chemical_classification, Organic Chemistry, BENZENE DIMER, Regioselectivity, Stereoisomerism, LARGE MOLECULES, DISPERSION CORRECTIONS, Crystallography, chemistry, Physics and Astronomy, Intramolecular force, SN2 reaction, NONCOVALENT INTERACTIONS, POPULATION ANALYSIS, S(N)2 REACTIONS

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32cb518f551cd3af3f91478a573605b9Test
https://biblio.ugent.be/publication/859207Test

المؤلفون: Andriy Zhugayevych, Wenbo Sun, Tammo van der Heide, Carlos R. Lien-Medrano, Thomas Frauenheim, Sergei Tretiak

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, single dominant conformer, provide qualitatively correct, highly polar bonds, dftb3 ­( 3ob, crystalline organic semiconductors, entire data set, experimental crystal structure, benchmark data set, various dispersion corrections, unit cell volume, mostly rigid molecules, known structural types, d3 density functionals, 2 , experimental data, dispersion corrections, work reports, whereas zero, unbiased estimate, test calculations, systems except, systematically underestimated, substantially overestimated, statistical uncertainty

العلاقة: https://figshare.com/articles/journal_contribution/Benchmark_Data_Set_of_Crystalline_Organic_Semiconductors/24572860Test

الإتاحة: https://doi.org/10.1021/acs.jctc.3c00861.s002Test
https://figshare.com/articles/journal_contribution/Benchmark_Data_Set_of_Crystalline_Organic_Semiconductors/24572860Test

المؤلفون: Silvestrelli

المصدر: Physical review letters
info:cnr-pdr/source/autori:Silvestrelli, PL/titolo:Van der Waals interactions in DFT made easy by Wannier functions/doi:/rivista:Physical review letters (Print)/anno:2008/pagina_da:/pagina_a:/intervallo_pagine:/volume:100

مصطلحات موضوعية: INTERMOLECULAR FORCES, ELECTRIC POLARIZATION, POTENTIAL-ENERGY SURFACE, DISPERSION CORRECTIONS, GENERALIZED GRADIENT APPROXIMATION

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=cnr_________::052b25915697ba15a9b3526a8add5ff0Test
http://www.cnr.it/prodotto/i/3813Test

المساهمون: Rawitscher, G

المصدر: Other Information: UNCL. Orig. Receipt Date: 31-DEC-69

وصف الملف: Medium: X

الوصول الحر: http://www.osti.gov/scitech/biblio/4812827Test

المؤلفون: Frank Neese, Christoph Riplinger, Martin A. Olsson, Octav Caldararu, Ulf Ryde

المصدر: Journal of Computer-Aided Molecular Design

مصطلحات موضوعية: DLPNO–CCSD(T), Macrocyclic Compounds, Molecular Conformation, Thermodynamics, Density-functional theory, Molecular Dynamics Simulation, 010402 general chemistry, Ligands, 01 natural sciences, Article, Molecular dynamics, COSMO-RS, SAMPL5, Computational chemistry, 0103 physical sciences, Ligand-binding affinities, Drug Discovery, Theoretical chemistry, Molecule, Physical and Theoretical Chemistry, Binding Sites, 010304 chemical physics, Molecular Structure, Chemistry, Solvation, Cavitand, Proteins, Affinities, 0104 chemical sciences, Computer Science Applications, Drug Design, Solvents, Quantum Theory, Density functional theory, Host–guest systems, Hydrophobic and Hydrophilic Interactions, Dispersion corrections, Software, Protein Binding

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a60db25237592114b3a43bed783075bTest

المؤلفون: Goel, Himanshu

المصدر: Theses and Dissertations.

مصطلحات موضوعية: Dispersion Corrections, Vapor-liquid Equilibria, Density Functional Theory, First Principles Monte Carlo

وصف الملف: application/pdf

الإتاحة: https://scholarsjunction.msstate.edu/td/3155Test
https://scholarsjunction.msstate.edu/cgi/viewcontent.cgi?article=4154&context=tdTest

مصطلحات الفهرس: density functional theory, dispersion corrections, density functional analysis, transition metal, alloys, work function, lignin valorization, keto-enol tautomerization, Materials Chemistry, Materialkemi, Theoretical Chemistry, Teoretisk kemi, Doctoral thesis, comprehensive summary, info:eu-repo/semantics/doctoralThesis, text

URL: http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-453681Test
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, 1651-6214 ; 2078

مصطلحات الفهرس: density functional theory, dispersion corrections, density functional analysis, transition metal, alloys, work function, lignin valorization, keto-enol tautomerization, Materials Chemistry, Materialkemi, Theoretical Chemistry, Teoretisk kemi, Doctoral thesis, comprehensive summary, info:eu-repo/semantics/doctoralThesis, text

URL: http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-453681Test
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, 1651-6214 ; 2078

مصطلحات الفهرس: density functional theory, dispersion corrections, density functional analysis, transition metal, alloys, work function, lignin valorization, keto-enol tautomerization, Materials Chemistry, Materialkemi, Theoretical Chemistry, Teoretisk kemi, Doctoral thesis, comprehensive summary, info:eu-repo/semantics/doctoralThesis, text

URL: http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-453681Test
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, 1651-6214 ; 2078

مصطلحات الفهرس: density functional theory, dispersion corrections, density functional analysis, transition metal, alloys, work function, lignin valorization, keto-enol tautomerization, Materials Chemistry, Materialkemi, Theoretical Chemistry, Teoretisk kemi, Doctoral thesis, comprehensive summary, info:eu-repo/semantics/doctoralThesis, text

URL: http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-453681Test
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, 1651-6214 ; 2078