المؤلفون: David, Grégoire, Wibowo-Teale, Andrew M., Rogers, David M.

مصطلحات موضوعية: Quantum chemistry, Electronic structure methods, Excited states, Magnetic field sensors, Rubidium

Relation: https://nottingham-repository.worktribe.com/output/36865254; Journal of Chemical Physics; Volume 161; Issue 1; https://nottingham-repository.worktribe.com/file/36865254/1/Modeling%20interactions

الاتاحة: https://doi.org/10.1063/5.0201903
https://nottingham-repository.worktribe.com/file/36865254/1/Modeling%20interactions
https://nottingham-repository.worktribe.com/output/36865254

المؤلفون: Mortensen, Jens Jørgen, Larsen, Ask Hjorth, Kuisma, Mikael, Ivanov, Aleksei V., Taghizadeh, Alireza, Peterson, Andrew, Haldar, Anubhab, Dohn, Asmus Ougaard, Schäfer, Christian, Jónsson, Elvar Örn, Hermes, Eric D., Nilsson, Fredrik Andreas, Kastlunger, Georg, Levi, Gianluca, Jónsson, Hannes, Häkkinen, Hannu, Fojt, Jakub, Kangsabanik, Jiban, Sødequist, Joachim, Lehtomäki, Jouko, Heske, Julian, Enkovaara, Jussi, Winther, Kirsten Trøstrup, Dulak, Marcin, Melander, Marko M., Ovesen, Martin, Louhivuori, Martti, Walter, Michael, Gjerding, Morten, Lopez-Acevedo, Olga, Erhart, Paul, Warmbier, Robert, Würdemann, Rolf, Kaappa, Sami, Latini, Simone, Boland, Tara Maria, Bligaard, Thomas, Skovhus, Thorbjørn, Susi, Toma, Maxson, Tristan, Rossi, Tuomas, Chen, Xi, Schmerwitz, Yorick Leonard A., Schiøtz, Jakob, Olsen, Thomas, Jacobsen, Karsten Wedel, Thygesen, Kristian Sommer

مصطلحات موضوعية: density functional theory, electronic structure methods, electronic band structure, projector augmented wave method, Kohn-Sham equation, programming languages, optical properties, Bethe-Salpeter equation, sähkökemia, optiset ominaisuudet, magnetismi, avoin lähdekoodi, nanohiukkaset, Python, laskennallinen kemia, tiheysfunktionaaliteoria, simulointi

وصف الملف: application/pdf; fulltext

Relation: Journal of Chemical Physics; 160; 338228; https://gitlab.com/jensj/gpaw-paper-2023; Research Council of Finland; Suomen Akatemia; Mortensen, J. J., Larsen, A. H., Kuisma, M., Ivanov, A. V., Taghizadeh, A., Peterson, A., Haldar, A., Dohn, A. O., Schäfer, C., Jónsson, E. Ö., Hermes, E. D., Nilsson, F. A., Kastlunger, G., Levi, G., Jónsson, H., Häkkinen, H., Fojt, J., Kangsabanik, J., Sødequist, J., . . . Thygesen, K. S. (2024). GPAW : An open Python package for electronic structure calculations. Journal of Chemical Physics , 160 (9), Article 092503. https://doi.org/10.1063/5.0182685; CONVID_207532283

الاتاحة: http://urn.fi/URN:NBN:fi:jyu-202403192485

المؤلفون: Vilão RC, Marinopoulos AG, Santos DG, Alberto HV, Gil JM, Mengyan PW, Kauk-Kuusik M, Lord JS, Weidinger A

مصطلحات موضوعية: potential energy surfaces, exotic atoms, density functional theory, ab-initio methods, semiconductor crystals, hydrogen, solar cells, hyperfine structure, muon spin spectroscopy, electronic structure methods

Relation: urn:ISSN:0021-8979; J Appl Phys; http://purl.org/net/epubs/series/1534; Science and Technology Facilities Council (2007- ); ISIS (1984- ); ISIS - EMU; http://purl.org/net/epubs/work/58699160

الاتاحة: http://purl.org/net/epubs/work/58699160

المؤلفون: Jha, Gautam, Heine, Thomas

مصطلحات موضوعية: Density-functional tight-binding, Density functional theory, Electronic structure methods, Relativistic corrections, Spin-orbit interactions, Crystalline solids, Superatom, Absorption spectroscopy, Enzymes, Heme group, info:eu-repo/classification/ddc/540, ddc:540, info:eu-repo/classification/ddc/530, ddc:530

Relation: 044120

الاتاحة: https://tud.qucosa.de/id/qucosa%3A95219
https://tud.qucosa.de/api/qucosa%3A95219/attachment/ATT-0/

المؤلفون: Feighan, Oliver J H, Manby, Frederick R, Bourne-Worster, Susannah L

المصدر: Feighan , O J H , Manby , F R & Bourne-Worster , S L 2023 , ' An efficient protocol for excited states of large biochromophores ' , The Journal of Chemical Physics , vol. 158 , no. 2 , 024107 , pp. 024107 . https://doi.org/10.1063/5.0132417

مصطلحات موضوعية: Light harvesting complexes, Transition moment, Excited state energies, Semi-empirical quantum chemical method, Open quantum systems, Electronic structure methods, Chlorophyll, Excitation energy transfer, Excitons, Multiscale methods

الاتاحة: https://hdl.handle.net/1983/05bf2a16-9886-421c-a3f0-8b11264587dc
https://research-information.bris.ac.uk/en/publications/05bf2a16-9886-421c-a3f0-8b11264587dc
https://doi.org/10.1063/5.0132417
https://aip.scitation.org/doi/full/10.1063/5.0132417

المؤلفون: Csizi, Katja-Sophia, Reiher, Markus, id_orcid:0 000-0002-9508-1565

المصدر: Wiley Interdisciplinary Reviews. Computational Molecular Science, 13 (4)

مصطلحات موضوعية: electronic structure methods, force fields, QM, MM methods, uncertainty quantification

وصف الملف: application/application/pdf

Relation: info:eu-repo/semantics/altIdentifier/wos/000922506200001; info:eu-repo/grantAgreement/SNF/Projekte MINT/182400; http://hdl.handle.net/20.500.11850/599314

الاتاحة: https://hdl.handle.net/20.500.11850/599314
https://doi.org/10.3929/ethz-b-000599314

المؤلفون: Sergey D. Prosnyak, Daniel E. Maison, Leonid V. Skripnikov

المصدر: Symmetry, Vol 15, Iss 5, p 1043 (2023)

مصطلحات موضوعية: relativistic molecular electronic structure methods, axion-like particle, \({\mathcal{T}}\),\({\mathcal{P}}\)-violating effects in molecules, electron electric dipole moment, molecular ions, Mathematics, QA1-939

Relation: https://www.mdpi.com/2073-8994/15/5/1043; https://doaj.org/toc/2073-8994; https://doaj.org/article/6c03efd879574cd3a448b91e311c0b51

الاتاحة: https://doi.org/10.3390/sym15051043
https://doaj.org/article/6c03efd879574cd3a448b91e311c0b51

المؤلفون: Xiang Xu, Luis Soriano-Agueda, Xabier López, Eloy Ramos-Cordoba, Eduard Matito

مصطلحات موضوعية: Biochemistry, Medicine, Microbiology, Cell Biology, Genetics, Pharmacology, Ecology, Plant Biology, Computational Biology, universally applicable across, numerical validation revealed, electronic structure methods, configuration interaction expansion, ccsd numerical thresholds, max , 2 , 0 , >< sub, establishing thresholds, c <, readily incorporated, purpose measure, multireference diagnostics, leading term, ind ̅, establishing mp2, electron correlation, effectively substitute, correlation measures, correlation diagnostics

Relation: https://figshare.com/articles/journal_contribution/All-Purpose_Measure_of_Electron_Correlation_for_Multireference_Diagnostics/24919694

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01073.s001
https://figshare.com/articles/journal_contribution/All-Purpose_Measure_of_Electron_Correlation_for_Multireference_Diagnostics/24919694

المؤلفون: Shi, Benjamin X, Kapil, Venkat, Zen, Andrea, Chen, Ji, Alavi, Ali, Michaelides, Angelos

المصدر: The Journal of Chemical Physics , 156 (12) , Article 124704. (2022)

مصطلحات موضوعية: Coupled-cluster methods, Density functional theory, Electronic structure methods, Exchange correlation functionals, Generalized gradient approximations, Metal oxides, Crystallographic defects, Adsorption, Fuel cells, Catalysts and Catalysis

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10187825/1/124704_1_online.pdf; https://discovery.ucl.ac.uk/id/eprint/10187825/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10187825/1/124704_1_online.pdf
https://discovery.ucl.ac.uk/id/eprint/10187825/

المؤلفون: Yinan Shu (1475488), Linyao Zhang (3697813), Xiye Chen (12030346), Shaozeng Sun (4166227), Yudong Huang (1948639), Donald G. Truhlar (1266384)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Computational Biology, Mathematical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, matrix elements coupling, greater ensemble averaging, electronic structure theory, driven coherent switching, direct simulation comes, coupling matrix elements, electronic structure methods, classical nonadiabatic methods, successive time steps, nonadiabatic dynamics algorithms, every time step, previous mixed quantum, electronic wave functions, wave functions, mixed quantum, new methods, time derivatives, dynamics capability, computation time, κtsh ), still expensive, potential energies

Relation: https://figshare.com/articles/journal_contribution/Nonadiabatic_Dynamics_Algorithms_with_Only_Potential_Energies_and_Gradients_Curvature-Driven_Coherent_Switching_with_Decay_of_Mixing_and_Curvature-Driven_Trajectory_Surface_Hopping/19104913

الاتاحة: https://doi.org/10.1021/acs.jctc.1c01080.s001

المساهمون: Crowley, Michael [National Renewable Energy Lab. (NREL), Golden, CO (United States)] (ORCID:0000000151639398)

المصدر: Journal of Chemical Physics; 143; 22; Other Information: Journal of Chemical Physics

وصف الملف: Medium: ED; Size: Article No. 225102

URL الوصول: http://www.osti.gov/scitech/servlets/purl/1235671

المساهمون: Cava, Robert [Princeton Univ., NJ (United States)]

المصدر: APL Materials; 3; 8

وصف الملف: Medium: ED; Size: Article No. 083602

URL الوصول: http://www.osti.gov/scitech/servlets/purl/1225057

المؤلفون: Rehn, D. R., Rinkevicius, Zilvinas, Herbst, M. F., Li, X., Scheurer, M., Brand, Manuel, Dempwolff, A. L., Brumboiu, Iulia E., 1987, Fransson, T., Dreuw, A., Norman, Patrick

المصدر: WIREs Computational Molecular Science. 11(6)

مصطلحات موضوعية: computational spectroscopy, electronic structure theory, propagator theory, response theory, Algebra, Calculations, Cluster computing, Computation theory, Computer software, Electronic structure, High level languages, Perturbation techniques, Quantum chemistry, Wave functions, Ab initio electronic structure methods, Algebraic diagrammatic constructions, Correlated wave functions, High-performance computing clusters, Molecular properties, Object-oriented program, Object oriented programming

وصف الملف: print

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-307209
https://doi.org/10.1002/wcms.1528

المؤلفون: Imamura, Kosuke, Yokogawa, Daisuke, Sato, Hirofumi

المساهمون: 今村, 洸輔, 佐藤, 啓文

مصطلحات موضوعية: Quantum chemistry, Electron correlation calculations, Electronic structure methods, Self consistent field methods, Molecular liquids, Integral equations, Calculus of variations, Spectroscopy, Solvent effect, Reference interaction site model

Relation: http://hdl.handle.net/2433/287373; The Journal of Chemical Physics; 160; 050901

الاتاحة: http://hdl.handle.net/2433/287373

المؤلفون: Miriam Winkelmann, Edoardo Di Napoli, Daniel Wortmann, Stefan Blügel

المصدر: Frontiers in Physics, Vol 8 (2021)

مصطلحات موضوعية: partial differential equations, density functional theory, electronic structure methods, Green functions technique, materials science, electrostatics, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fphy.2020.618142/full; https://doaj.org/toc/2296-424X

URL الوصول: https://doaj.org/article/448e31e476be4e1281292ab6f4117043

المساهمون: Zhang, Shiwei

وصف الملف: Medium: ED; Size: 94 KB

URL الوصول: http://www.osti.gov/scitech/servlets/purl/1063633

المؤلفون: Netzer, Falko P., author, Noguera, Claudine, author

المصدر: Oxide Thin Films and Nanostructures, 2021, ill.

الاتاحة: https://doi.org/10.1093/oso/9780198834618.003.0003

المؤلفون: Leonard R. Maurer (11462929), Markus Bursch (3846760), Stefan Grimme (1321575), Andreas Hansen (1512838)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Developmental Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, three london dispersion, systematic improvement possibilities, several available sets, provides valuable orientation, practically relevant area, density functional theory, density functional approximations, clearly improving almost, chemically relevant molecules, 9 kcal mol, 8 kcal mol, 6 kcal mol, 3 kcal mol, mean reaction energy, electronic structure methods, based composite methods, g ., cluster reference values, designed benchmark sets

Time: 2

Relation: https://figshare.com/articles/journal_contribution/Assessing_Density_Functional_Theory_for_Chemically_Relevant_Open-Shell_Transition_Metal_Reactions/16654711

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00659.s001

المؤلفون: Mauricio Rodríguez-Mayorga (6919046), Ion Mitxelena (11734974), Fabien Bruneval (2354038), Mario Piris (2054899)

مصطلحات موضوعية: Biophysics, Physiology, Biotechnology, Ecology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, results obtained using, numerical tests reveal, multiplet spin states, electronic structure methods, cluster singles doubles, canonicalization procedure applied, body perturbation theory, nondynamic correlation effects, based correction reduces, based correction improves, mp2 ), random, mp2 correction, electron correlation, mp2 case, corrections based, rpa ), phase approximation, new family, natural orbitals, gain access, computational cost, >< sub

Relation: https://figshare.com/articles/journal_contribution/Coupling_Natural_Orbital_Functional_Theory_and_Many-Body_Perturbation_Theory_by_Using_Nondynamically_Correlated_Canonical_Orbitals/17057769

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00858.s001

المؤلفون: Pašti Igor A.

المصدر: Journal of the Serbian Chemical Society, Vol 84, Iss 4, Pp 417-421 (2019)

مصطلحات موضوعية: electrocatalysis, materials design, electronic structure methods, activity descriptor, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/0352-5139; https://doaj.org/toc/1820-7421

URL الوصول: https://doaj.org/article/b28b9d7aa76b4090a83eb66f7572962b