المؤلفون: Hermann, Jan

مرشدي الرسالة: Bludský, Ota, Fišer, Jiří

مصطلحات موضوعية: dispersion corrections, vdW density functionals, nonlocal correlation

الإتاحة: http://www.nusl.cz/ntk/nusl-321971Test

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: Hermann, Jan

المساهمون: Bludský, Ota, Fišer, Jiří

مصطلحات موضوعية: dispersion corrections, vdW density functionals, nonlocal correlation

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::b84cd61533f9492745f6c6943f0f3bdaTest
http://www.nusl.cz/ntk/nusl-321971Test

المساهمون: Kujawski, E

المصدر: Ann. Phys. (N. Y.) 64: No. 2, 573-98(1 Jun 1971).; Other Information: Orig. Receipt Date: 31-DEC-71

وصف الملف: Medium: X

الوصول الحر: http://www.osti.gov/scitech/biblio/4764401Test

المساهمون: Lemmer, R

المصدر: Lett. Nuovo Cim. 2: No. 14, 715-18(2 Oct 1971).; Other Information: Orig. Receipt Date: 31-DEC-71

وصف الملف: Medium: X

الوصول الحر: http://www.osti.gov/scitech/biblio/4714190Test

المساهمون: Rosen, M

المصدر: Phys. Lett. 39B: No. 5, 615-19(29 May 1972).; Other Information: Orig. Receipt Date: 31-DEC-72

وصف الملف: Medium: X

الوصول الحر: http://www.osti.gov/scitech/biblio/4641456Test

المساهمون: Lin, W

المصدر: Phys. Lett. 39B: No. 4, 447-9(15 May 1972).; Other Information: Orig. Receipt Date: 31-DEC-72

وصف الملف: Medium: X

الوصول الحر: http://www.osti.gov/scitech/biblio/4633617Test

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: Hermann, Jan

المساهمون: Bludský, Ota, Fišer, Jiří, Nachtigall, Petr

مصطلحات موضوعية: vdW density functionals, nonlocal correlation, dispersion corrections

وصف الملف: application/pdf

العلاقة: http://hdl.handle.net/20.500.11956/52661Test; 118279; 001604009; 990016040090106986

الإتاحة: https://doi.org/20.500.11956/52661Test
https://hdl.handle.net/20.500.11956/52661Test