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

المصدر: JOURNAL OF ORGANIC CHEMISTRY ; ISSN: 0022-3263

مصطلحات موضوعية: Physics and Astronomy, LARGE MOLECULES, 3-DIPOLAR CYCLOADDITIONS, DISPERSION CORRECTIONS, S(N)2 REACTIONS, BENZENE DIMER, THERMOCHEMICAL KINETICS, NONCOVALENT INTERACTIONS, DENSITY-FUNCTIONAL THEORY, POPULATION ANALYSIS, ASYMMETRIC-SYNTHESIS

الوقت: 1

وصف الملف: application/pdf

العلاقة: https://biblio.ugent.be/publication/859207Test; http://hdl.handle.net/1854/LU-859207Test; http://dx.doi.org/10.1021/jo902493wTest; https://biblio.ugent.be/publication/859207/file/4133556Test

الإتاحة: https://doi.org/10.1021/jo902493wTest
https://biblio.ugent.be/publication/859207Test
http://hdl.handle.net/1854/LU-859207Test
https://biblio.ugent.be/publication/859207/file/4133556Test

المؤلفون: Kim, J Kim, Jaehoon, Jung, YS Jung, You-Sung

مصطلحات موضوعية: EXCHANGE-CORRELATION ENERGY, THERMOCHEMICAL KINETICS, PERTURBATION-THEORY, DISPERSION CORRECTIONS, METALLIC SURFACE, SPIN, 2ND-ORDER, DFT, PARAMETERS, ACCURACY

الإتاحة: https://doi.org/10.1021/ct500660kTest
http://hdl.handle.net/10203/195560Test

المؤلفون: Toda, Jordi, Fischer, Michael, Jorge, Miguel, Gomes, Jose R. B.

مصطلحات موضوعية: METAL-ORGANIC FRAMEWORKS, GENERALIZED GRADIENT APPROXIMATION, HYBRID DENSITY FUNCTIONALS, NONCOVALENT INTERACTIONS, THERMOCHEMICAL KINETICS, DISPERSION CORRECTIONS, CORRELATION-ENERGY, EXCHANGE, CU-3(BTC)(2), SITES

العلاقة: info:eu-repo/grantAgreement/FCT/COMPETE/132936/PT; http://hdl.handle.net/10773/20414Test

الإتاحة: https://doi.org/10.1016/j.cplett.2013.09.049Test
http://hdl.handle.net/10773/20414Test

المؤلفون: Michael Fischer, Miguel Jorge, José R. B. Gomes, Jordi Toda

المصدر: Repositório Científico de Acesso Aberto de Portugal
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAP

مصطلحات موضوعية: HYBRID DENSITY FUNCTIONALS, General Physics and Astronomy, Thermodynamics, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, METAL-ORGANIC FRAMEWORKS, Adsorption, Computational chemistry, Cluster (physics), Molecule, Limit (mathematics), THERMOCHEMICAL KINETICS, Physical and Theoretical Chemistry, EXCHANGE, TP155, Basis set, SITES, Basis (linear algebra), Chemistry, CORRELATION-ENERGY, 021001 nanoscience & nanotechnology, DISPERSION CORRECTIONS, GENERALIZED GRADIENT APPROXIMATION, 0104 chemical sciences, CU-3(BTC)(2), Metal-organic framework, Density functional theory, 0210 nano-technology, NONCOVALENT INTERACTIONS

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::590f0fe1a2b14e5139043ea2c0beaa7aTest

المؤلفون: Raju, R K, Hillier, I H, Burton, N A, Vincent, M A, Doudou, S, Bryce, R A

المصدر: Raju , R K , Hillier , I H , Burton , N A , Vincent , M A , Doudou , S & Bryce , R A 2010 , ' The effects of perfluorination on carbohydrate-pi interactions: computational studies of the interaction of benzene and hexafluorobenzene with fucose and cyclodextrin ' , Physical Chemistry Chemical Physics , vol. 12 , no. 28 , pp. 7959-7967 . https://doi.org/DoiTest 10.1039/C002058c

مصطلحات موضوعية: density-functional theory, galactose-specific proteins, der-waals interactions, molecular recognition, aromatic interactions, noncovalent interactions, thermochemical kinetics, dispersion corrections, crystal-structures, analog complexes

الإتاحة: https://doi.org/10.1039/C002058cTest
https://research.manchester.ac.uk/en/publications/d7856347-db40-4bcb-8cf8-2c97def978dcTest

المؤلفون: Raju, Rajesh K., Burton, Neil A., Hillier, Ian H.

المصدر: Raju , R K , Burton , N A & Hillier , I H 2010 , ' Modelling the binding of HIV-reverse transcriptase and nevirapine: An assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on binding ' , Physical Chemistry Chemical Physics , vol. 12 , no. 26 , pp. 7117-7125 . https://doi.org/10.1039/c001384fTest

مصطلحات موضوعية: nonnucleoside inhibitors, noncovalent interactions, drug-resistance, thermochemical kinetics, density functionals, molecular-mechanics, dispersion corrections, free-energies, liquid water, oniom method

الإتاحة: https://doi.org/10.1039/c001384fTest
https://doi.org/10.1039/C001384FTest
https://research.manchester.ac.uk/en/publications/ebaf7329-d395-4248-82db-7c339ff290d2Test

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