المؤلفون: Cuellar-Zuquin J., Pepino A. J., Fdez. Galvan I., Rivalta I., Aquilante F., Garavelli M., Lindh R., Segarra-Marti J.

المساهمون: Cuellar-Zuquin J., Pepino A.J., Fdez. Galvan I., Rivalta I., Aquilante F., Garavelli M., Lindh R., Segarra-Marti J.

مصطلحات موضوعية: Conical Intersection, Excited state, DNA/RNA nucleobase, Multiconfigurational Wave Function Methods

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/pmid/37882796; info:eu-repo/semantics/altIdentifier/wos/WOS:001110588400001; volume:19; issue:22; firstpage:8258; lastpage:8272; numberofpages:15; journal:JOURNAL OF CHEMICAL THEORY AND COMPUTATION; https://hdl.handle.net/11585/952731; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85177861208

الاتاحة: https://hdl.handle.net/11585/952731
https://doi.org/10.1021/acs.jctc.3c00577
https://pubs.acs.org/doi/10.1021/acs.jctc.3c00577

المؤلفون: López Ríos, Pablo

المساهمون: Littlewood, Peter B., Needs, Richard J.

مصطلحات موضوعية: 530, electronic structure, computational physics, continuum quantum monte carlo, diffusion monte carlo, wave function methods, quantum chemistry, total energy methods, monte carlo methods, schroedinger equation

URL الوصول: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.612886

المؤلفون: Bryan T. G. Lau (10016844), Gerald Knizia (1659025), Timothy C. Berkelbach (1772785)

مصطلحات موضوعية: Biophysics, Medicine, Sociology, Physical Sciences not elsewhere classified, ab initio wave function methods, adsorption energies, CCSD, graphene substrates show, translational symmetry, Regional Embedding Enables High-Lev., modeling adsorbates, Surface Science, focal-point corrections, wave function methods, lithium hydride, target fragment, fragment sizes, boron nitride, embedding approach, overlap criterion, wave function treatments, density functionals

Relation: https://figshare.com/articles/journal_contribution/Regional_Embedding_Enables_High-Level_Quantum_Chemistry_for_Surface_Science/13622490

الاتاحة: https://doi.org/10.1021/acs.jpclett.0c03274.s001

المؤلفون: Rudraditya Sarkar (2744677), Martial Boggio-Pasqua (43937), Pierre-François Loos (2370100), Denis Jacquemin (836347)

مصطلحات موضوعية: Biophysics, Medicine, Physiology, Sociology, Space Science, Physical Sciences not elsewhere classified, ω B 97X, impact, M 06-2X CAM-B 3LYP, wave function approaches, CCSDT, Wave Function Methods, single-reference wave function methods, time-dependent density-functional t., dipole, Excited-State Dipole Moments, excited-state, PBE, oscillator strengths, higher-order wave function methods, CCSD, CC, ADC, formalism, configuration interaction quality, accuracy, moment, TD-DFT

Relation: https://figshare.com/articles/journal_contribution/Benchmarking_TD-DFT_and_Wave_Function_Methods_for_Oscillator_Strengths_and_Excited-State_Dipole_Moments/13640695

الاتاحة: https://doi.org/10.1021/acs.jctc.0c01228.s001

المؤلفون: Daniel S. King (10660108), Laura Gagliardi (1279068)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Cancer, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, high-throughput computation, 1120 multireference calculations, approach, High-Throughput Multireference Comp., multireference wave function methods, APC, space selection schemes

Relation: https://figshare.com/articles/journal_contribution/A_Ranked-Orbital_Approach_to_Select_Active_Spaces_for_High-Throughput_Multireference_Computation/14437444

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00037.s001

المؤلفون: Dakota L. Folmsbee (10196038), David R. Koes (3168207), Geoffrey R. Hutchison (1291485)

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Molecular Biology, Neuroscience, Physiology, Biotechnology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, quantum chemical energies, optimized equilibrium single-point ., ML methods, ω B 97X, minima, offer thermochemical accuracy, ANI -2x FCHL, Thermochemical Machine Learning, Potential Energy Curves, wave function methods, CNN

Relation: https://figshare.com/articles/journal_contribution/Evaluation_of_Thermochemical_Machine_Learning_for_Potential_Energy_Curves_and_Geometry_Optimization/14115763

الاتاحة: https://doi.org/10.1021/acs.jpca.0c10147.s001

المؤلفون: Ewa Broclawik, Paweł Kozyra, Mariusz Mitoraj, Mariusz Radoń, Paweł Rejmak

المصدر: Molecules; Volume 26; Issue 6; Pages: 1511

مصطلحات موضوعية: molecular modeling, zeolite, transition metal sites, Brønsted and Lewis acid sites, multiple bond activation, DFT, wave function methods, electron density distribution

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Applied Chemistry; https://dx.doi.org/10.3390/molecules26061511

الاتاحة: https://doi.org/10.3390/molecules26061511

المؤلفون: Dávid Mester, Mihály Kállay

مصطلحات موضوعية: Biophysics, Genetics, Biotechnology, Sociology, Plant Biology, Computational Biology, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, thermochemical properties even, mp2 ), coupled, wave function methods, based correction together, set incompleteness error, basis set limit, set correction approaches, set correction, cabs correction, methods competitive, based scheme, based basis, )] methods, ccsd ), ζ basis, thorough comparison, still makes, standard approaches

Relation: https://figshare.com/articles/dataset/Basis_Set_Limit_of_CCSD_T_Energies_Explicit_Correlation_Versus_Density-Based_Basis-Set_Correction/24547568

الاتاحة: https://doi.org/10.1021/acs.jctc.3c00979.s001
https://figshare.com/articles/dataset/Basis_Set_Limit_of_CCSD_T_Energies_Explicit_Correlation_Versus_Density-Based_Basis-Set_Correction/24547568

المؤلفون: Traore, Diata

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Sorbonne Université, Julien Toulouse, Emmanuel Giner

المصدر: https://theses.hal.science/tel-04199146 ; Chimie-Physique [physics.chem-ph]. Sorbonne Université, 2023. Français. ⟨NNT : 2023SORUS207⟩.

مصطلحات موضوعية: Electron correlation, Density-Functional theory, Wave-Function methods, Corrélation électronique, Théorie de la fonctionnelle de la densité, Méthodes de fonctions d'onde, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph]

Relation: NNT: 2023SORUS207; tel-04199146; https://theses.hal.science/tel-04199146; https://theses.hal.science/tel-04199146/document; https://theses.hal.science/tel-04199146/file/TRAORE_Diata_these_2023.pdf

الاتاحة: https://theses.hal.science/tel-04199146
https://theses.hal.science/tel-04199146/document
https://theses.hal.science/tel-04199146/file/TRAORE_Diata_these_2023.pdf

المؤلفون: Veril, Mickaël

المساهمون: Laboratoire de Chimie et Physique Quantiques Laboratoire (LCPQ), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Université Paul Sabatier - Toulouse III, Pierre-François Loos

المصدر: Theoretical and/or physical chemistry. Université Paul Sabatier-Toulouse III, 2021. English. ⟨NNT : 2021TOU30254⟩

مصطلحات موضوعية: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Wave function methods, Electronic transitions, Excited states, Méthodes de fonction d'onde, Chimie quantique, Digital tools, Outils numériques, Quantum chemistry, Transitions électroniques, États excités

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od______4074::c09afd9f5e92dc8ee5b7179db5d301aa
https://theses.hal.science/tel-03699990

المؤلفون: Valentina Parravicini, Thomas-C. Jagau

المصدر: Molecular Physics

مصطلحات موضوعية: equation-of-motion coupled-cluster theory, Biophysics, FOS: Physical sciences, OPEN-SHELL, Physics, Atomic, Molecular & Chemical, 010402 general chemistry, 01 natural sciences, Projection (linear algebra), ENERGY, DENSITY-FUNCTIONAL-THEORY, RYDBERG STATES, Ionization, Physics - Chemical Physics, 0103 physical sciences, electronic resonances, Physical and Theoretical Chemistry, Physics::Chemical Physics, WAVE-FUNCTION METHODS, Molecular Biology, Quantum, excited states, BASIS-SETS, Physics, AB-INITIO, Chemical Physics (physics.chem-ph), Science & Technology, 010304 chemical physics, Chemistry, Physical, RANGE, QUANTUM-CHEMISTRY, Equations of motion, Condensed Matter Physics, 0104 chemical sciences, Chemistry, Coupled cluster, EXCITED-STATES, Excited state, Physical Sciences, Embedding, coupled-cluster theory, Atomic physics, Quantum embedding, Excitation

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4346981cd8cdf7b49606a456e3f2e573

المؤلفون: Pascal Van Der Voort, Michel Waroquier, Veronique Van Speybroeck, Jonas Everaert, Liesbeth De Bruecker, Christian V. Stevens

المصدر: Chemphyschem
CHEMPHYSCHEM
ChemPhysChem

مصطلحات موضوعية: ORGANIC FRAMEWORKS, time-dependent functional theory, Materials science, Technology and Engineering, DENSITY FUNCTIONALS, Electronic structure, 02 engineering and technology, Dihedral angle, 010402 general chemistry, 01 natural sciences, Article, polypyridyl ligand, chemistry.chemical_compound, Molecular dynamics, Ultraviolet visible spectroscopy, Computational chemistry, Atomic and Molecular Physics, CRYSTAL-STRUCTURE, Physical and Theoretical Chemistry, WAVE-FUNCTION METHODS, Triazine, Rational design, Optics, Articles, 021001 nanoscience & nanotechnology, UV-Vis spectroscopy, Atomic and Molecular Physics, and Optics, PYRIDINE, 0104 chemical sciences, 3. Good health, COVALENT TRIAZINE FRAMEWORKS, NITROGEN, covalent triazine framework, Chemistry, chemistry, Physics and Astronomy, EXCITED-STATES, Excited state, Density functional theory, COMPLEXES, ELECTRONIC-ABSORPTION-SPECTRA, 0210 nano-technology, photocatalysis

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::edd748450c11753acccfa7b253c394f5
https://pubmed.ncbi.nlm.nih.gov/32914533

المؤلفون: Johann V. Pototschnig, Kenneth G. Dyall, Lucas Visscher, Andre S. P. Gomes

مصطلحات موضوعية: YbF, relativistic wave function methods, coupled cluster

Relation: https://doi.org/10.5281/zenodo.5121371; https://doi.org/10.5281/zenodo.5121372; oai:zenodo.org:5121372

الاتاحة: https://doi.org/10.5281/zenodo.5121372

المؤلفون: Veril, Mickaël

المساهمون: Laboratoire de Chimie et Physique Quantiques (LCPQ), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Groupe THEO (LCPQ) (GMO), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Paul Sabatier - Toulouse III, Pierre-François Loos

المصدر: https://theses.hal.science/tel-03699990 ; Theoretical and/or physical chemistry. Université Paul Sabatier - Toulouse III, 2021. English. ⟨NNT : 2021TOU30254⟩.

مصطلحات موضوعية: Electronic transitions, Digital tools, Quantum chemistry, Excited states, Wave function methods, Transitions électroniques, Outils numériques, Chimie quantique, États excités, Méthodes de fonction d'onde, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: NNT: 2021TOU30254

الاتاحة: https://theses.hal.science/tel-03699990
https://theses.hal.science/tel-03699990v1/document
https://theses.hal.science/tel-03699990v1/file/2021TOU30254a.pdf

المؤلفون: Maximilien A. Ambroise (10701336), Andreas Dreuw (1282872), Frank Jensen (1287894)

مصطلحات موضوعية: Biophysics, Cancer, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, basis sets, core excitations, response methods, core polarization functions, p-type basis functions, core excitation process, Core Excitation Spectra, n Z series, Correlated Wave Function Methods, n Z, n Z basis sets

Relation: https://figshare.com/articles/dataset/Probing_Basis_Set_Requirements_for_Calculating_Core_Ionization_and_Core_Excitation_Spectra_Using_Correlated_Wave_Function_Methods/14485344

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00042.s001

المؤلفون: De Bruecker, Liesbeth, Everaert, Jonas, Van Der Voort, Pascal, Stevens, Christian, Waroquier, Michel, Van Speybroeck, Veronique

المصدر: CHEMPHYSCHEM ; ISSN: 1439-4235 ; ISSN: 1439-7641

مصطلحات موضوعية: Chemistry, Technology and Engineering, Physics and Astronomy, Physical and Theoretical Chemistry, Atomic and Molecular Physics, Optics, covalent triazine framework, photocatalysis, polypyridyl ligand, time-dependent functional theory, UV-Vis spectroscopy, COVALENT TRIAZINE FRAMEWORKS, ELECTRONIC-ABSORPTION-SPECTRA, WAVE-FUNCTION METHODS, EXCITED-STATES, DENSITY FUNCTIONALS, ORGANIC FRAMEWORKS, CRYSTAL-STRUCTURE, COMPLEXES, NITROGEN, PYRIDINE

وصف الملف: application/pdf

Relation: https://biblio.ugent.be/publication/8680015; http://doi.org/10.1002/cphc.202000592; https://biblio.ugent.be/publication/8680015/file/8680018

الاتاحة: https://biblio.ugent.be/publication/8680015
http://hdl.handle.net/1854/LU-8680015
https://doi.org/10.1002/cphc.202000592
https://biblio.ugent.be/publication/8680015/file/8680018

المؤلفون: Gagliardi, Laura, Orlandi, Giorgio, Bernardi, Fernando, Cembran, Alessandro, Garavelli, Marco

المصدر: ISSN: 1432-2234 ; Theoretical Chemistry accounts, vol. 111, no. 2-6 (2004) p. 363-372.

مصطلحات موضوعية: info:eu-repo/classification/ddc/540, Azobenzene, Excited electronic states, Photoisomerization, Multiconfigurational wave function methods

Relation: https://archive-ouverte.unige.ch/unige:3319; unige:3319

الاتاحة: https://archive-ouverte.unige.ch/unige:3319

المؤلفون: Lopez Rios, Pablo

مصطلحات موضوعية: quantum chemistry, wave function methods, total energy methods, diffusion monte carlo, computational physics, schroedinger equation, continuum quantum monte carlo, electronic structure, monte carlo methods

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::9785c9ce72595940efe697b0688745a5

المؤلفون: Lousada, Claudio M., Korzhavyi, Pavel A., 1966

المصدر: Computational and Theoretical Chemistry. 1180

مصطلحات موضوعية: Ab initio molecular dynamics (MD), DFT methods, Hydrogen bonds, Lennard-Jones potential, Morse potential, Wave-function methods

وصف الملف: print

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-276341

المؤلفون: CONTI, IRENE, GARAVELLI, MARCO, ORLANDI, GIORGIO

المساهمون: I. Conti, M. Garavelli, G. Orlandi

مصطلحات موضوعية: EXCITED ELECTRONIC STATES, AZOBENZENE, PHOTOISOMERIZATION, MULTICONFIGURATIONAL WAVE FUNCTION METHODS

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000254933000046; volume:130; firstpage:5216; lastpage:5230; numberofpages:14; journal:JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; http://hdl.handle.net/11585/62998; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-42149163354

الاتاحة: http://hdl.handle.net/11585/62998
https://doi.org/10.1021/ja710275e