المؤلفون: Arnab Patla, Jagannath Pal, Kanika Guleria, Ranga Subramanian

مصطلحات موضوعية: Microbiology, Cell Biology, Molecular Biology, Biotechnology, Evolutionary Biology, Immunology, Marine Biology, Cancer, Mental Health, Infectious Diseases, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, Cooperativity, covalent bond, electron density, interaction energy, symmetry-adapted perturbation theory

Relation: https://figshare.com/articles/journal_contribution/Theoretical_investigation_of_the_nature_of_hydrogen_bonds_and_cooperativity_effect_in_methanol-water_and_ethanol-water_clusters/25334794

الاتاحة: https://doi.org/10.6084/m9.figshare.25334794.v1
https://figshare.com/articles/journal_contribution/Theoretical_investigation_of_the_nature_of_hydrogen_bonds_and_cooperativity_effect_in_methanol-water_and_ethanol-water_clusters/25334794

المؤلفون: Zhen-Xuan Fan, Sheng D. Chao

المصدر: Bioengineering, Vol 11, Iss 1, p 51 (2024)

مصطلحات موضوعية: noncovalent interactions, machine learning force fields, symmetry-adapted perturbation theory, ab initio energy datasets, artificial intelligence, Technology, Biology (General), QH301-705.5

Relation: https://www.mdpi.com/2306-5354/11/1/51; https://doaj.org/toc/2306-5354; https://doaj.org/article/00de13b1587e4363ab5a2d7c44abbffb

الاتاحة: https://doi.org/10.3390/bioengineering11010051
https://doaj.org/article/00de13b1587e4363ab5a2d7c44abbffb

المؤلفون: Mahmoud A. A. Ibrahim, Mohammed N. I. Shehata, Hassan A. A. Abuelliel, Nayra A. M. Moussa, Shaban R. M. Sayed, Muhammad Naeem Ahmed, Mohamed K. Abd El-Rahman, Eslam Dabbish, Tamer Shoeib

المصدر: Royal Society Open Science, Vol 10, Iss 12 (2023)

مصطلحات موضوعية: σ-hole interactions, lone-pair-hole interactions, symmetry-adapted perturbation theory analysis, point-of-charge analysis, aerogen oxides, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2054-5703

URL الوصول: https://doaj.org/article/63c048c208014badbd698e092f6aaba3

المؤلفون: Jia-An Chen, Sheng D. Chao

المصدر: Molecules, Vol 28, Iss 23, p 7900 (2023)

مصطلحات موضوعية: non-bonded interactions, machine learning potentials, symmetry adapted perturbation theory, quantum chemistry datasets, artificial intelligence, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/28/23/7900; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/6eb659c0854b43c588e091fc7a65b7e9

المؤلفون: Jishnunil Chakraborty

المصدر: Heliyon, Vol 8, Iss 11, Pp e11408- (2022)

مصطلحات موضوعية: Pd(II) and Pt(II) complexes, DFT study, Symmetry-adapted perturbation theory (SAPT), Noncovalent interaction (NCI), Quantum theory of atoms-in-molecules (QTAIM), Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405844022026962; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/113bba5e3e114711af7e0c5a6389e8bf

المؤلفون: Korona, Tatiana, Masoumifeshani, Emran

مصطلحات موضوعية: Electron-correlated methods, Intermolecular interactions, Molecular fragmentation, Symmetry-adapted perturbation theory

Relation: Computational and Theoretical Chemistry; 113303; https://repozytorium.uw.edu.pl//handle/item/121241

الاتاحة: https://repozytorium.uw.edu.pl//handle/item/121241
https://doi.org/10.1016/J.COMPTC.2021.113303

المؤلفون: Sehr Naseem-Khan (3925541), Nohad Gresh (248140), Alston J. Misquitta (1708696), Jean-Philip Piquemal (838675)

مصطلحات موضوعية: Chemical Sciences not elsewhere classified, results show, ω B 97X, RVS, ALMO, reference quantum chemical approach, water complexes, polFF developments, supermolecular EDA approaches, polarizable force fields, CSOV, ., SAPT, H 2 O, structure methods, Symmetry-Adapted Perturbation Theory, interaction energy, infinite-order strategy, Supermolecular Energy Decomposition., energy components, induction energy

Relation: https://figshare.com/articles/journal_contribution/Assessment_of_SAPT_and_Supermolecular_EDA_Approaches_for_the_Development_of_Separable_and_Polarizable_Force_Fields/14454744

الاتاحة: https://doi.org/10.1021/acs.jctc.0c01337.s001

المؤلفون: Monika Kodrycka (7457237), Konrad Patkowski (1268661)

مصطلحات موضوعية: Biotechnology, Evolutionary Biology, Cancer, Plant Biology, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, disp, 5Z, symmetry-adapted perturbation theory, two-electron integrals, F 12, basis, Exchange Dispersion Energies, Efficient Density-Fitted Explicitly., F 12 treatment, convergence, incompleteness errors thanks, exch, F 12 numbers, F 12 values exhibit, F 12 terms, SAPT interaction energy

Relation: https://figshare.com/articles/journal_contribution/Efficient_Density-Fitted_Explicitly_Correlated_Dispersion_and_Exchange_Dispersion_Energies/14062066

الاتاحة: https://doi.org/10.1021/acs.jctc.0c01158.s001

المؤلفون: Wiktoria Jedwabny (10183265), Edyta Dyguda-Kazimierowicz (1366128), Katarzyna Pernal (1268652), Krzysztof Szalewicz (1268655), Konrad Patkowski (1268661)

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, intermonomer distances, binding strength predictions, novel drugs, Halogen Bonds, ligand affinity, test cases, halogen atoms, acid side-chain conformations, ab initio dispersion energies, Rational Design, symmetry-adapted perturbation theory, MED model, extension, dispersion function D

Relation: https://figshare.com/articles/journal_contribution/Extension_of_an_Atom_Atom_Dispersion_Function_to_Halogen_Bonds_and_Its_Use_for_Rational_Design_of_Drugs_and_Biocatalysts/14096801

الاتاحة: https://doi.org/10.1021/acs.jpca.0c11347.s001

المؤلفون: John M. Herbert, Suranjan K. Paul

المصدر: Molecules; Volume 26; Issue 21; Pages: 6719

مصطلحات موضوعية: air–water interface, Hofmeister series, hydrogen bonding, charge transfer, symmetry-adapted perturbation theory, noncovalent interactions

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Inorganic Chemistry; https://dx.doi.org/10.3390/molecules26216719

الاتاحة: https://doi.org/10.3390/molecules26216719

المؤلفون: Pernal, Katarzyna, Hapka, Michal

المساهمون: Krzeminska-Kowalska, Agnieszka

مصطلحات موضوعية: symmetry-adapted perturbation theory, excited states, anisole

Relation: https://doi.org/10.1021/acs.jctc.2c00221; https://doi.org/10.1021/acs.jpclett.3c01568; https://doi.org/10.1021/acs.jctc.1c00344; https://doi.org/10.5281/zenodo.12799513; https://doi.org/10.5281/zenodo.12799514; oai:zenodo.org:12799514

الاتاحة: https://doi.org/10.5281/zenodo.12799514

المؤلفون: Pernal, Katarzyna, Casula, Michele, Hapka, Michal

مصطلحات موضوعية: machine learning potential, quantum monte carlo, symmetry adapted perturbation theory

Relation: https://zenodo.org/communities/eu; https://doi.org/10.5281/zenodo.10547299; https://doi.org/10.5281/zenodo.10547300; oai:zenodo.org:10547300

الاتاحة: https://doi.org/10.5281/zenodo.10547300

المؤلفون: Hapka, Michał, Chałasiński, Grzegorz, Modrzejewski, Marcin, Szczęśniak, Małgorzata M.

مصطلحات موضوعية: DFT-SAPT, Dispersion energy, Electrostatic energy, Exchange repulsion, Intermolecular interactions, Meta-GGA, SAPT(DFT), Symmetry-adapted perturbation theory

Relation: Journal of Molecular Modeling; 102; https://repozytorium.uw.edu.pl//handle/item/101219

الاتاحة: https://repozytorium.uw.edu.pl//handle/item/101219
https://doi.org/10.1007/S00894-020-4340-9

المؤلفون: Michelle Ernst (10534382), Ganna Gryn'ova (10229027)

مصطلحات موضوعية: Nanostructured Materials - Materials, Computational Chemistry and Modeling, metal-organic frameworks (MOFs), non-covalent interactions, interaction energy analysis, QTAIM calculations, non-covalent interaction (NCI) index, Density Function Theory, symmetry-adapted perturbation theory computations, Density Overlap Regions Indicator

Relation: https://figshare.com/articles/preprint/Strength_and_Nature_of_Host-Guest_Interactions_in_Metal-Organic_Frameworks_from_a_Quantum-Chemical_Perspective/14363024

الاتاحة: https://doi.org/10.26434/chemrxiv.14363024.v1

المؤلفون: Armaković, Skuban, Đurđić, Jankov, Cvejić

المصدر: Proceedings; Volume 15; Issue 1; Pages: 28

مصطلحات موضوعية: Sumanene, adsorption, CO2, density functional theory (DFT), symmetry-adapted perturbation theory (SAPT), binding energies, noncovalent interactions

وصف الملف: application/pdf

Relation: https://dx.doi.org/10.3390/proceedings2019015028

الاتاحة: https://doi.org/10.3390/proceedings2019015028

المؤلفون: Michał Hapka, Agnieszka Krzemińska, Marcin Modrzejewski, Michał Przybytek, Katarzyna Pernal

مصطلحات موضوعية: symmetry-adapted perturbation theory, excited states, dispersion energy

Relation: https://zenodo.org/communities/eu; https://doi.org/10.5281/zenodo.8131534; https://doi.org/10.5281/zenodo.8131535; oai:zenodo.org:8131535

الاتاحة: https://doi.org/10.5281/zenodo.8131535

المؤلفون: Maksym Matviienko, Michał Hapka

مصطلحات موضوعية: intermolecular interactions, symmetry-adapted perturbation theory, reduced density matrix functional theory, electrostatic energy, exchange energy

Relation: https://doi.org/10.5281/zenodo.8221618; https://doi.org/10.5281/zenodo.8221619; oai:zenodo.org:8221619

الاتاحة: https://doi.org/10.5281/zenodo.8221619

المؤلفون: Cristian L. Cortes, Matthias Loipersberger, Robert M. Parrish, Sam Morley-Short, William Pol, Sukin Sim, Christofer S. Tautermann, Matthias Degroote, Nikolaj Moll, Raffaele Santagati, Michael Streif

مصطلحات موضوعية: quantum computing, quantum simulation, symmetry adapted perturbation theory

Relation: https://doi.org/10.5281/zenodo.7899976; https://doi.org/10.5281/zenodo.7899977; oai:zenodo.org:7899977

الاتاحة: https://doi.org/10.5281/zenodo.7899977

المؤلفون: Misquitta, AJ, Stone, AJ

مصطلحات موضوعية: Intermolecular interactions, van der Waals, Dispersion models, Symmetry-adapted perturbation theory, Distribution algorithms, Distributed polarizabilities, Atoms in a molecule

Relation: THEORETICAL CHEMISTRY ACCOUNTS; ARTN 153; http://qmro.qmul.ac.uk/xmlui/handle/123456789/49549

الاتاحة: http://qmro.qmul.ac.uk/xmlui/handle/123456789/49549
https://doi.org/10.1007/s00214-018-2371-4

المؤلفون: Michał Hapka, Katarzyna Pernal

مصطلحات موضوعية: symmetry-adapted perturbation theory, noncovalent interactions, excited states

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84fe2a95ac82be16e8035c046eed3778