المؤلفون: Alessandro Cossard, Silvia Casassa, Carlo Gatti, Jacques K. Desmarais, Alessandro Erba

المصدر: Molecules, Vol 26, Iss 14, p 4227 (2021)

مصطلحات موضوعية: chemical bonding, actinides, Topond program, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/26/14/4227; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/89d8eb8aad8c460591e015db02c3a893

المؤلفون: Alessandro Erba (5199497), Jacques K. Desmarais (6841559), Silvia Casassa (1735063), Bartolomeo Civalleri (1594207), Lorenzo Donà (7973792), Ian J. Bush (7877792), Barry Searle (14244203), Lorenzo Maschio (1371075), Loredana Edith-Daga (14244206), Alessandro Cossard (10136921), Chiara Ribaldone (10720854), Eleonora Ascrizzi (14244209), Naiara L. Marana (5865812), Jean-Pierre Flament (2338423), Bernard Kirtman (2006059)

مصطلحات موضوعية: Biophysics, Medicine, Biotechnology, Ecology, Statistics, Computational Biology, Space Science, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, solid state physics, solid state chemists, noteworthy applications reviewed, main developments made, density functional theory, last five years, e ., since, molecular quantum chemistry, many years, rich variety, previous release, peculiarity stems, many properties, linear combination, etc .), corresponding efficiency, correlation potential, broad community, better description, atomic orbitals

Relation: https://figshare.com/articles/journal_contribution/CRYSTAL23_A_Program_for_Computational_Solid_State_Physics_and_Chemistry/21707696

الاتاحة: https://doi.org/10.1021/acs.jctc.2c00958.s001

المؤلفون: Jacques K. Desmarais, Alberto Boccuni, Jean-Pierre Flament, Bernard Kirtman, Alessandro Erba

المصدر: Journal of Chemical Theory and Computation. 19:1853-1863

مصطلحات موضوعية: Physical and Theoretical Chemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::814ca763a8872143bd92ee2f0835f715
https://doi.org/10.1021/acs.jctc.3c00088

المؤلفون: Jacques K. Desmarais (6841559), Alessandro Erba (5199497), Jean-Pierre Flament (2338423), Bernard Kirtman (2006059)

مصطلحات موضوعية: Biophysics, Molecular Biology, Neuroscience, Physiology, Pharmacology, Biotechnology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, KS-DFT, spin-current, perturbation theory approach, density variables, HF, expression, 7 p elements, DFT, calculation, SOC, scalar-relativistic, Perturbation Theory Treatment, II, Kohn

Relation: https://figshare.com/articles/journal_contribution/Perturbation_Theory_Treatment_of_Spin_Orbit_Coupling_II_A_Coupled_Perturbed_Kohn_Sham_Method/15028748

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00460.s001

المؤلفون: Jacques K. Desmarais (6841559), Alessandro Erba (5199497), Jean-Pierre Flament (2338423), Bernard Kirtman (2006059)

مصطلحات موضوعية: Biophysics, Neuroscience, Physiology, Pharmacology, Ecology, Immunology, Hematology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, calculation, Double Perturbation Theory, electron fluctuation, SOC, perturbation theory approach, perturbation expansion, Perturbation Theory Treatment, UHF, term, SR, many-body Dirac equation, quasi-degenerate perturbation theory

Relation: https://figshare.com/articles/journal_contribution/Perturbation_Theory_Treatment_of_Spin_Orbit_Coupling_Part_I_Double_Perturbation_Theory_Based_on_a_Single-Reference_Initial_Approximation/15031803

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00343.s001

المؤلفون: Alessandro Erba, Jacques K. Desmarais, Silvia Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J. Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara L. Marana, Jean-Pierre Flament, Bernard Kirtman

المساهمون: Dipartimento di Chimica, Università degli studi di Torino = University of Turin (UNITO), STFC Rutherford Appleton Laboratory (RAL), Science and Technology Facilities Council (STFC), Dipartimento di Chimica IFM and NIS, Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry and Biochemistry [Santa Barbara], University of California [Santa Barbara] (UC Santa Barbara), University of California (UC)-University of California (UC)

المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00958⟩

مصطلحات موضوعية: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::549f37fb18cf1695fada89b69495406e
https://hal.science/hal-03902668

المؤلفون: William P. Comaskey, Filippo Bodo, Alessandro Erba, Jose L. Mendoza-Cortes, Jacques K. Desmarais

المساهمون: William P. Comaskey, Filippo Bodo, Alessandro Erba, Jose L. Mendoza-Corte, Jacques K. Desmarais

Relation: volume:106; issue:20; firstpage:1; lastpage:1000; numberofpages:1000; journal:PHYSICAL REVIEW. B; https://hdl.handle.net/2318/1888520

الاتاحة: https://hdl.handle.net/2318/1888520
https://doi.org/10.1103/PhysRevB.106.L201109

المؤلفون: Alessandro Erba, Jacques K. Desmarais, Silvia Casassa, Carlo Gatti, Alessandro Cossard

المصدر: The Journal of Physical Chemistry Letters
The journal of physical chemistry letters 12 (2021): 1862–1868. doi:10.1021/acs.jpclett.1c00100
info:cnr-pdr/source/autori:Cossard A.; Desmarais J.K.; Casassa S.; Gatti C.; Erba A./titolo:Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals/doi:10.1021%2Facs.jpclett.1c00100/rivista:The journal of physical chemistry letters/anno:2021/pagina_da:1862/pagina_a:1868/intervallo_pagine:1862–1868/volume:12

مصطلحات موضوعية: Periodic systems, Letter, Materials science, Atoms in molecules, Charge density, 02 engineering and technology, Actinide, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Cocrystal, Electric charge, Charge density analysis, 0104 chemical sciences, Crystal, Actinide compounds, QTAIM, Chemical bond, Quantum mechanics, General Materials Science, Physical and Theoretical Chemistry, 0210 nano-technology, Topology (chemistry)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d0d8f840d3cedb38098a1ed18c44dbc
https://doi.org/10.1021/acs.jpclett.1c00100

المؤلفون: Filippo Bodo, Jacques K. Desmarais, Alessandro Erba

المصدر: Physical Review B. 105

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53292f73a472b15ee5e6a0d91e6cba78
https://doi.org/10.1103/physrevb.105.125108

المؤلفون: Jacques K. Desmarais, Alessandro De Frenza, Alessandro Erba

المصدر: The Journal of Chemical Physics. 158:154103

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::62ee3e7863e85eea4523eeb3c428df0c
https://doi.org/10.1063/5.0144841

المؤلفون: Jacques K. Desmarais, Alessandro Erba, Yuanming Pan, Bartolomeo Civalleri, John S. Tse

المساهمون: Jacques K. Desmarai, Alessandro Erba, Yuanming Pan, Bartolomeo Civalleri, John S. Tse

Relation: info:eu-repo/semantics/altIdentifier/pmid/35302818; info:eu-repo/semantics/altIdentifier/wos/WOS:000786418300006; volume:128; issue:9; firstpage:099702; lastpage:099710; numberofpages:9; journal:PHYSICAL REVIEW LETTERS; https://hdl.handle.net/2318/1888523

الاتاحة: https://hdl.handle.net/2318/1888523
https://doi.org/10.1103/PhysRevLett.128.099702

المؤلفون: Jacques K. Desmarais

المصدر: GEOPHYSICS. 84:E189-E198

مصطلحات موضوعية: Resistive touchscreen, Electromagnetics, 010504 meteorology & atmospheric sciences, time domain, Metamorphic rock, conductivity, electromagnetics, frequency domain, modeling, Geometry, 010502 geochemistry & geophysics, Geologic map, 01 natural sciences, Physics::Geophysics, Mineral exploration, Igneous rock, Geophysics, Geochemistry and Petrology, Frequency domain, Time domain, Geology, 0105 earth and related environmental sciences

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::027a10132503436bb2b5c773b6110da2
https://doi.org/10.1190/geo2017-0498.1

المؤلفون: Jacques K. Desmarais, Alessandro Erba, John S. Tse, Yuanming Pan, Bartolomeo Civalleri

المصدر: Physical review letters. 126(19)

مصطلحات موضوعية: Physics, Phase transition, Valence (chemistry), Condensed matter physics, General Physics and Astronomy, 01 natural sciences, Atomic orbital, 0103 physical sciences, Density of states, Condensed Matter::Strongly Correlated Electrons, Density functional theory, Strongly correlated material, Isostructural, 010306 general physics, Electronic band structure

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ddd469f0cbe3b64bd815ad683eb174c0
https://pubmed.ncbi.nlm.nih.gov/34047588

المؤلفون: Alessandro Erba, Carlo Gatti, Silvia Casassa, Alessandro Cossard, Jacques K. Desmarais

المصدر: Molecules
Volume 26
Issue 14
Molecules, Vol 26, Iss 4227, p 4227 (2021)

مصطلحات موضوعية: Electron density, Topond<%2Fspan>+program%22">Topond program, Pharmaceutical Science, Organic chemistry, Basis function, 02 engineering and technology, Electron, 010402 general chemistry, Topology, 01 natural sciences, Analytical Chemistry, Actinides, QD241-441, Drug Discovery, Physical and Theoretical Chemistry, Wave function, Chemical bonding, TOPOND program, Topology (chemistry), Atoms in molecules, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Chemical bond, Chemistry (miscellaneous), Linear combination of atomic orbitals, Molecular Medicine, 0210 nano-technology

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9354cced5a8f1c758636208f49df61b6
http://hdl.handle.net/2318/1829709

المؤلفون: Jacques K. Desmarais, Stanislav Komorovsky, Jean-Pierre Flament, Alessandro Erba

المساهمون: Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux (IPREM), Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Università degli Studi di Torino, Dipartimento di Chimica, Torino

المصدر: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 154 (20), pp.204110. ⟨10.1063/5.0051447⟩

مصطلحات موضوعية: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.POLY]Chemical Sciences/Polymers, 010304 chemical physics, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, 0103 physical sciences, General Physics and Astronomy, [CHIM.MATE]Chemical Sciences/Material chemistry, Physical and Theoretical Chemistry, 010306 general physics, 01 natural sciences

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53d253c88a4070ae48157d0a118c8376
http://hdl.handle.net/2318/1829707

المؤلفون: Alessandro Erba, Jacques K. Desmarais, Jean-Pierre Flament, Bernard Kirtman

المساهمون: Università degli Studi di Torino, Dipartimento di Chimica, Torino, Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux (IPREM), Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry and Biochemistry [Santa Barbara], University of California [Santa Barbara] (UCSB), University of California-University of California, Università degli studi di Torino = University of Turin (UNITO), University of California [Santa Barbara] (UC Santa Barbara), University of California (UC)-University of California (UC)

المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (8), pp.4712-4732. ⟨10.1021/acs.jctc.1c00460⟩
Journal of Chemical Theory and Computation, 2021, 17 (8), pp.4712-4732. ⟨10.1021/acs.jctc.1c00460⟩

مصطلحات موضوعية: Physics, Spinor, 010304 chemical physics, Field (physics), Kohn–Sham equations, Spin–orbit interaction, 01 natural sciences, Diatomic molecule, Homonuclear molecule, Computer Science Applications, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Quantum mechanics, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Density functional theory, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Perturbation theory, 010306 general physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::730909c175f3ca58766d6e3872b979b0
http://hdl.handle.net/2318/1829711

المؤلفون: Jacques K. Desmarais, Raymond J. Spiteri

المصدر: Computers & Geosciences. 109:268-280

مصطلحات موضوعية: Resistive touchscreen, Speedup, 010504 meteorology & atmospheric sciences, Computer science, Data interpretation, Particle swarm optimization, 010502 geochemistry & geophysics, 01 natural sciences, Interpretation (model theory), Systems architecture, Computers in Earth Sciences, Multi-swarm optimization, Algorithm, Order of magnitude, Simulation, 0105 earth and related environmental sciences, Information Systems

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ddcb838286fc18416c5bb3a2a3911e6
https://doi.org/10.1016/j.cageo.2017.09.007

المؤلفون: Jacques K. Desmarais, Mahmoud A. A. Ibrahim, Khaled E. El-Kelany, Sara M. Elgengehi, Sabry El-Taher

مصطلحات موضوعية: Materials science, Oxide, General Physics and Astronomy, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Heavy metal adsorption, Nanomaterials, law.invention, Crystal, Density functional theory, Dispersion, Graphene, Graphene oxide nanomaterials, Water purification, chemistry.chemical_compound, Adsorption, law, Cadmium, Surfaces and Interfaces, General Chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, Surfaces, Coatings and Films, Chemical engineering, chemistry, Covalent bond, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ad600c979104b60f32fe7222e2a9ed1
https://hdl.handle.net/2318/1888525

المؤلفون: Alessandro Erba, Jacques K. Desmarais, Jean-Pierre Flament

المساهمون: Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux (IPREM), Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Università degli Studi di Torino, Dipartimento di Chimica, Torino, Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS), Università degli studi di Torino = University of Turin (UNITO)

المصدر: Physical Review B
Physical Review B, American Physical Society, 2020, 102 (23), ⟨10.1103/PhysRevB.102.235118⟩
Physical Review B, 2020, 102 (23), ⟨10.1103/PhysRevB.102.235118⟩

مصطلحات موضوعية: Density matrix, 02 engineering and technology, Magnetization, Matrix algebra, 01 natural sciences, Fock space, Current density, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, 0103 physical sciences, Connection (algebraic framework), 010306 general physics, Mathematical physics, Spin-½, Physics, Spin orbit coupling, Spinor, [CHIM.MATE]Chemical Sciences/Material chemistry, 021001 nanoscience & nanotechnology, Coupling (probability), [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.POLY]Chemical Sciences/Polymers, Quantum theory, Density functional theory, Magnetic field effects, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::80d93e04f93f46a46285ca638e8321a6
http://hdl.handle.net/2318/1800743

المؤلفون: Jean-Pierre Flament, Alessandro Erba, Jacques K. Desmarais

المساهمون: Dipartimento di Chimica IFM and NIS, Università degli studi di Torino (UNITO), Department of Geological Sciences, University of Saskatchewan [Saskatoon] (U of S), Department of Physics and Engineering Physics [Saskatoon], Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Università degli studi di Torino = University of Turin (UNITO)

المصدر: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2019, 10, pp.3580-3585. ⟨10.1021/acs.jpclett.9b01401⟩
Journal of Physical Chemistry Letters, 2019, 10, pp.3580-3585. ⟨10.1021/acs.jpclett.9b01401⟩

مصطلحات موضوعية: Physics, Density matrix, Spinor, Operator (physics), Diagonal, 02 engineering and technology, 021001 nanoscience & nanotechnology, Coupling (probability), 01 natural sciences, Fock space, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Theoretical physics, Magnetization, 0103 physical sciences, General Materials Science, Density functional theory, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, 010306 general physics, 0210 nano-technology, ComputingMilieux_MISCELLANEOUS

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d833753bc5a08c7b4cf6ca2411729b5
https://hal.archives-ouvertes.fr/hal-02163004