المؤلفون: Nisha Mehta (9940064), Thomas Fellowes (4562986), JONATHAN WHITE (1167242), Lars Goerigk (6752504)

مصطلحات موضوعية: Theory - Computational, density functional theory, Benchmarking Data Sets, Noncovalent Interactions, density-driven errors, Dispersion Corrections, chalcogen bond, chalcogen interactions, high-level calculations

العلاقة: https://figshare.com/articles/preprint/The_CHAL336_Benchmark_Set_How_Well_Do_Quantum-Chemical_Methods_Describe_Chalcogen-Bonding_Interactions_/13521377Test

الإتاحة: https://doi.org/10.26434/chemrxiv.13521377.v2Test

المؤلفون: Mairesse, François, Champagne, Benoît

المصدر: Mairesse , F & Champagne , B 2023 , ' Simple scaling of the empirical London dispersion corrections in DFT geometry optimizations of prototypical nonlinear optical crystals ' , Int. J. Quantum Chem. , vol. 124 , no. 1 , e27275 . https://doi.org/10.1002/qua.27275Test

مصطلحات موضوعية: crystal geometry optimizations, density functional theory, empirical London dispersion corrections, organic crystals and metal–organic frameworks

العلاقة: https://researchportal.unamur.be/en/publications/a5c455a8-0eca-44b0-8035-15b042c1c52fTest

الإتاحة: https://doi.org/10.1002/qua.27275Test
https://researchportal.unamur.be/en/publications/a5c455a8-0eca-44b0-8035-15b042c1c52fTest
http://www.scopus.com/inward/record.url?scp=85176115379&partnerID=8YFLogxKTest

المؤلفون: Terentjev, Aleksandr, V, Cortona, Pietro, Constantin, Lucian, A, M.Pitarke, José, M, Sala, Fabio, Della, Fabiano, Eduardo

المساهمون: Donostia International Physics Center - DIPC (SPAIN), Donostia International Physics Center (DIPC), University of the Basque Country = Euskal Herriko Unibertsitatea (UPV / EHU)-University of the Basque Country = Euskal Herriko Unibertsitatea (UPV / EHU), CICNanoGUNE, Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), Institut de Chimie - CNRS Chimie (INC-CNRS)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS), Center for Biomolecular Nanotechnologie, Instituto Italiano di Tecnologia, Istituto per la Microelettronica e Microsistemi Catania (IMM), National Research Council of Italy

المصدر: ISSN: 2079-3197 ; Computation ; https://hal.science/hal-01769550Test ; Computation, 2018, 6, ⟨10.3390/computation6010007⟩.

مصطلحات موضوعية: exchange-correlation, density functional theory, dispersion corrections, semiclassical atom, non-covalent interactions, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [PHYS]Physics [physics], [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat]

العلاقة: hal-01769550; https://hal.science/hal-01769550Test; https://hal.science/hal-01769550/documentTest; https://hal.science/hal-01769550/file/2018%20computation-06-00007-v2.pdfTest

الإتاحة: https://doi.org/10.3390/computation6010007Test
https://hal.science/hal-01769550Test
https://hal.science/hal-01769550/documentTest
https://hal.science/hal-01769550/file/2018%20computation-06-00007-v2.pdfTest

المؤلفون: Aleksandr Terentjev, Pietro Cortona, Lucian Constantin, José Pitarke, Fabio Della Sala, Eduardo Fabiano

المصدر: Computation; Volume 6; Issue 1; Pages: 7

مصطلحات موضوعية: density functional theory, exchange-correlation, dispersion corrections, non-covalent interactions, semiclassical atom

وصف الملف: application/pdf

العلاقة: Computational Chemistry; https://dx.doi.org/10.3390/computation6010007Test

الإتاحة: https://doi.org/10.3390/computation6010007Test

المؤلفون: Berland, Kristian, 1983, Jiao, Yang, 1985, Lee, J. H., Rangel, T., Neaton, J. B., Hyldgaard, Per, 1964

المصدر: Journal of Chemical Physics. 146(23)

مصطلحات موضوعية: Pseudopotentials, Dispersion Corrections, Exact Exchange, Thermochemistry, Solids, Database, Electron-Gas, Correlation-Energy, Model

وصف الملف: electronic

الوصول الحر: https://research.chalmers.se/publication/250799Test
http://publications.lib.chalmers.se/records/fulltext/250799/local_250799.pdfTest

المؤلفون: Sancho-Garcia, Juan-Carlos, Brémond, Éric, Savarese, Marika, Pérez-Jiménez, Ángel J., Adamo, Carlo

المساهمون: Universidad de Alicante. Departamento de Química Física, Química Cuántica

مصطلحات موضوعية: Double-hybrid density functionals, Dispersion corrections, Química Física

العلاقة: http://dx.doi.org/10.1039/C7CP00709DTest; info:eu-repo/grantAgreement/MINECO//CTQ2014-55073-P; Physical Chemistry Chemical Physics. 2017, 19: 13481-13487. doi:10.1039/C7CP00709D; 1463-9076 (Print); 1463-9084 (Online); http://hdl.handle.net/10045/66574Test

الإتاحة: https://doi.org/10.1039/C7CP00709DTest
http://hdl.handle.net/10045/66574Test

المؤلفون: Ning, Jinliang, Kothakonda, Manish, Furness, James W., Kaplan, Aaron D., Ehlert, Sebastian, Brandenburg, Jan Gerit, Perdew, John P., Sun, Jianwei

مصطلحات موضوعية: Density functional theory, Dispersion corrections, r2SCAN, rVV10, Layered materials, PPTA, S22, L28, van der Waals

العلاقة: arxiv:arXiv:2204.11717; https://zenodo.org/record/6871949Test; https://doi.org/10.5281/zenodo.6871949Test; oai:zenodo.org:6871949

الإتاحة: https://doi.org/10.5281/zenodo.6871949Test
https://doi.org/10.5281/zenodo.6871948Test
https://zenodo.org/record/6871949Test

المؤلفون: Bousquet, Diane, Brémond, Éric, Sancho-Garcia, Juan-Carlos, Ciofini, Ilaria, Adamo, Carlo

المساهمون: Universidad de Alicante. Departamento de Química Física, Química Cuántica

مصطلحات موضوعية: DFT, Double hybrids, Empirical dispersion corrections, Química Física

العلاقة: http://dx.doi.org/10.1007/s00214-014-1602-6Test; Theoretical Chemistry Accounts. 2015, 134: 1602. doi:10.1007/s00214-014-1602-6; 1432-881X (Print); 1432-2234 (Online); http://hdl.handle.net/10045/58089Test

الإتاحة: https://doi.org/10.1007/s00214-014-1602-6Test
http://hdl.handle.net/10045/58089Test

المؤلفون: Hernández-Marín,Elizabeth, Lemus-Santana,Ana Adela

المصدر: Journal of the Mexican Chemical Society v.59 n.1 2015

مصطلحات موضوعية: CO2 scrubbers, DFT, Dispersion Corrections, Imidazole Derivatives, Pyrazine

وصف الملف: text/html

الإتاحة: http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2015000100007Test

المؤلفون: Marıon, Antoıne, Monard, Gerald, Ruiz-Lopez, Manuel F., Ingrosso, Francesca

مصطلحات موضوعية: Am1, Complexes, Parameters, Hydrogen-Bonds, Bonding correction, Nddo approximations, Interaction energies, Dispersion corrections, Ab-initio, Density-functional theory

العلاقة: Marion A., Monard G., Ruiz-Lopez M. F. , Ingrosso F., "Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods", JOURNAL OF CHEMICAL PHYSICS, cilt.141, 2014; 84904645115; https://hdl.handle.net/11511/47007Test; 141; WOS:000340711300007

الإتاحة: https://doi.org/10.1063/1.4886655Test
https://hdl.handle.net/11511/47007Test