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المؤلفون: Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Jochen Autschbach, Jie J. Bao, Sergey I. Bokarev, Nikolay A. Bogdanov, Rebecca K. Carlson, Liviu F. Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G. Delcey, Sijia Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron, Angelo Giussani, Leticia Gonzalez, Gilbert Grell, Meiyuan Guo, Chad E. Hoyer, Marcus Johansson, Sebastian Keller, Stefan knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Åke Malmqvist, Philipp Marquetand, Stefanie A. Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristine Pierloot, Felix Plasser, Markus Reiher, Andrew M. Sand, Igor Schapiro, Prachi Sharma, Christopher J. Stein, Lasse Kragh Sørensen, Donald G. Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Per-Olof Widmark, Sebastian Wouters, J. Patrick Zobel, Roland Lindh
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::24347b68e521c0ae5c787f7a1269ac30
https://doi.org/10.26434/chemrxiv.8234021.v1 -
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المؤلفون: Per-Åke Malmqvist, Laura Gagliardi, Liviu F. Chibotaru, Nikolay A. Bogdanov, Rebecca K. Carlson, Valera Veryazov, Prachi Sharma, Sebastian Keller, Sebastian Wouters, Frédéric Gendron, Sebastian Mai, Alessio Valentini, Markus Reiher, Oskar Weser, Mihkel Ugandi, Stefanie A. Mewes, Erik Källman, Stefan Knecht, Sergey I. Bokarev, Liviu Ungur, Morgane Vacher, Angelo Giussani, Mickaël G. Delcey, Giovanni Li Manni, Kristine Pierloot, Joel Creutzberg, Nikesh S. Dattani, João Pedro Malhado, Goran Kovačević, Meiyuan Guo, Luis Manuel Frutos, Andrew M. Sand, J. Patrick Zobel, Alexander Zech, Tomasz Adam Wesolowski, Ignacio Fdez. Galván, Jie J. Bao, Massimo Olivucci, Jochen Autschbach, Marcus Johansson, Donald G. Truhlar, Leticia González, Per-Olof Widmark, Yingjin Ma, Igor Schapiro, Lasse Kragh Sørensen, Ali Alavi, Marcus Lundberg, Jesper Norell, Felix Plasser, Sijia S. Dong, Celestino Angeli, Christopher J. Stein, Quan Manh Phung, Gilbert Grell, Chad E. Hoyer, Markus Oppel, Leon Freitag, Francesco Aquilante, Philipp Marquetand, Andreas Dreuw, Steven Vancoillie, Roland Lindh
المساهمون: Angström Laboratory, Uppsala University, Department of Chemistry [Imperial College London], Imperial College London, Max Planck Institute for Solid State Research, Max-Planck-Gesellschaft, Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Ferrara (UniFE), Department of Chemistry [Buffalo], University at Buffalo [SUNY] (SUNY Buffalo), State University of New York (SUNY)-State University of New York (SUNY), China Agricultural University (CAU), Leibniz Institute for Solid State and Materials Research (IFW Dresden), Leibniz Association, Institute for Nanoscale Physics and Chemistry (INPAC), Université Catholique de Louvain = Catholic University of Louvain (UCL), Interdisciplinary Center for Scientific Computing (IWR), Universität Heidelberg [Heidelberg], University of Vienna [Vienna], Departamento de Química Física, Universidad de Alcalá - University of Alcalá (UAH), Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota [Twin Cities] (UMN), University of Minnesota System-University of Minnesota System, Instituto de Ciencia Molecular (ICMol), Universitat de València (UV), institut für Theoretische Chemie, Universität Wien, Universität Wien, Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense, Denmark, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) (PASTEUR), Université Pierre et Marie Curie - Paris 6 (UPMC)-Département de Chimie - ENS Paris, École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Division of Theoretical Chemistry, Dipartimento di Chimica, Università degli Studi di Siena = University of Siena (UNISI), Loughborough University, Laboratorium für Physikalische Chemie (ETH-LPC), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich), Bowling Green State University (BGSU), Yerkes National Primate Research Center [Lawrenceville, GA], Emory University [Atlanta, GA], Division of Quantum and Chemistry, Catholic University of Leuven - Katholieke Universiteit Leuven (KU Leuven), Dipartimento di Produzioni Animali, Università della Tuscia, University of Silesia in Katowice, Department of Theoretical Chemistry, Lund University [Lund], Department of Chemistry-Angstrom, the Theoretical Chemistry Programme
المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (11), pp.5925-5964. ⟨10.1021/acs.jctc.9b00532⟩مصطلحات موضوعية: Wave function, Source code, Field (physics), Computer science, media_common.quotation_subject, Interfaces, Semiclassical physics, 010402 general chemistry, 0601 Biochemistry and Cell Biology, 01 natural sciences, Computational science, NO, Chemical calculations, Mathematical methods, chemical calculations, electron correlation, interfaces, mathematical methods, wave function, 0103 physical sciences, 0307 Theoretical and Computational Chemistry, Physical and Theoretical Chemistry, Wave function, Interfaces, Chemical calculations, Mathematical methods, Electron correlation, ComputingMilieux_MISCELLANEOUS, media_common, Chemical Physics, 010304 chemical physics, Basis (linear algebra), business.industry, Density matrix renormalization group, Electron correlation, Software development, 0803 Computer Software, 0104 chemical sciences, Computer Science Applications, Visualization, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, business
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المؤلفون: Akihiro Shimizu, Sebastian Wouters, Thomas Junkers, Michel Waroquier, Dimitri Van Neck, Veronique Van Speybroeck, Saron Catak, Benoît Champagne, Jelena D. Nikolic, Julia Romanova, Dirk Vanderzande
المصدر: Chemistry: A European Journal. 21(52):19176-19185
مصطلحات موضوعية: Chain propagation, Diradical, Chemistry, Radical, Organic Chemistry, Radical polymerization, Poly(p-phenylene vinylene), General Chemistry, Photochemistry, Chain termination, radicals, Catalysis, chemistry.chemical_compound, reaction mechanisms, Monomer, Polymerization, Computational chemistry, polymerization, density functional calculations, diradicals
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المصدر: Journal of Molecular Catalysis A: Chemical. 406:106-113
مصطلحات موضوعية: Ligand, Process Chemistry and Technology, Kinetics, Enantioselective synthesis, chemistry.chemical_element, Manganese, Heterogeneous catalysis, Combinatorial chemistry, Catalysis, chemistry, Organic chemistry, Metal-organic framework, Physical and Theoretical Chemistry, Selectivity
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المؤلفون: Klaas Gunst, Örs Legeza, Sebastian Wouters, Dimitri Van Neck, Frank Verstraete
المصدر: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
مصطلحات موضوعية: MODELS, FOS: Physical sciences, Quantum entanglement, GROUP ALGORITHM, 01 natural sciences, INITIO QUANTUM-CHEMISTRY, Theoretical physics, Condensed Matter - Strongly Correlated Electrons, SYSTEMS, Physics - Chemical Physics, 0103 physical sciences, WAVE-FUNCTIONS, Tensor, FULL CONFIGURATION-INTERACTION, Physical and Theoretical Chemistry, DENSITY-MATRIX RENORMALIZATION, 010306 general physics, Wave function, ENTANGLEMENT, Matrix product state, Ansatz, Physics, CURVE, Chemical Physics (physics.chem-ph), 010304 chemical physics, Strongly Correlated Electrons (cond-mat.str-el), Density matrix renormalization group, Computer Science Applications, Tree (data structure), Physics and Astronomy, Homogeneous space
وصف الملف: application/pdf
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المؤلفون: Nick S. Blunt, Garnet Kin-Lic Chan, George H. Booth, Junzi Liu, Zhendong Li, Timothy C. Berkelbach, James McClain, Sandeep Sharma, Elvira R. Sayfutyarova, Sebastian Wouters, Sheng Guo, Qiming Sun
المصدر: WIREs Computational Molecular Science. 8
مصطلحات موضوعية: Fortran, Computer science, Gaussian, Electronic structure, 010402 general chemistry, 01 natural sciences, Biochemistry, Extensibility, Computational science, symbols.namesake, Software, 0103 physical sciences, Materials Chemistry, Physical and Theoretical Chemistry, computer.programming_language, 010304 chemical physics, business.industry, Python (programming language), PySCF, 0104 chemical sciences, Computer Science Applications, Computational Mathematics, Workflow, symbols, business, computer
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المساهمون: Gordon, Mark S.
المصدر: Fragmentation
مصطلحات موضوعية: Physics, Density matrix, Local density of states, 010304 chemical physics, Quantum entanglement, Contrast (music), 01 natural sciences, Fock space, Atomic orbital, Quantum mechanics, 0103 physical sciences, Embedding, Condensed Matter::Strongly Correlated Electrons, Quantum information, 010306 general physics
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33a97ea9adb5982b537ab6707c5b1baa
https://resolver.caltech.edu/CaltechAUTHORS:20170131-144148159 -
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المؤلفون: Veronique Van Speybroeck, Saron Catak, Sebastian Wouters, Pierre J. De Clercq, Michel Waroquier, Hannelore Goossens, Laura Hermosilla, Johan M. Winne
المصدر: JOURNAL OF ORGANIC CHEMISTRY
مصطلحات موضوعية: Pericyclic reaction, DIELS-ALDER REACTION, Alkenes, Sigmatropic reaction, Ring (chemistry), INITIO QUANTUM-CHEMISTRY, Bridged Bicyclo Compounds, Computational chemistry, MATRIX RENORMALIZATION-GROUP, Singlet state, Alkyl, Diels–Alder reaction, AB-INITIO, chemistry.chemical_classification, Molecular Structure, Ring flip, Bicyclic molecule, Organic Chemistry, ENDIANDRIC ACID CASCADE, PERICYCLIC-REACTIONS, ORGANIC-SYNTHESIS, MOLECULAR-ORBITAL METHODS, Chemistry, chemistry, 2ND-ORDER PERTURBATION-THEORY, Thermodynamics, STEREOCONTROLLED TOTAL-SYNTHESIS
وصف الملف: application/pdf
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المصدر: PHYSICAL REVIEW B
مصطلحات موضوعية: Density matrix, DIMENSIONS, FOS: Physical sciences, 01 natural sciences, LIMIT, Condensed Matter - Strongly Correlated Electrons, QUANTUM RENORMALIZATION-GROUPS, CHEMISTRY, Lattice (order), 0103 physical sciences, Tangent space, Cluster (physics), Embedding theory, Statistical physics, 010306 general physics, HEISENBERG-MODEL, ENTANGLEMENT, ANTIFERROMAGNETS, Ansatz, Physics, 010304 chemical physics, Strongly Correlated Electrons (cond-mat.str-el), Square lattice, LATTICE, Physics and Astronomy, Excited state, GROUND-STATE, Condensed Matter::Strongly Correlated Electrons
وصف الملف: application/pdf
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المؤلفون: Quan Manh Phung, Sebastian Wouters, Kristine Pierloot
المصدر: Journal of chemical theory and computation. 12(9)
مصطلحات موضوعية: 010304 chemical physics, Condensed matter physics, Spin states, Density matrix renormalization group, 010402 general chemistry, 01 natural sciences, Molecular physics, 0104 chemical sciences, Computer Science Applications, chemistry.chemical_compound, chemistry, Transition metal, Excited state, 0103 physical sciences, Order (group theory), Complete active space, Physical and Theoretical Chemistry, Perturbation theory, Chromium hexacarbonyl
وصف الملف: Print-Electronic; application/pdf
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