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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
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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: Quan Manh Phung, Steven Vancoillie, Kristine Pierloot
المصدر: Journal of Chemical Theory and Computation. 10:3681-3688
مصطلحات موضوعية: Coupled cluster, Electronic correlation, Chemistry, Binding energy, Analytical chemistry, Physics::Chemical Physics, Physical and Theoretical Chemistry, Spectroscopy, Bond-dissociation energy, Dissociation (chemistry), Computer Science Applications, Ion
وصف الملف: Print
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المؤلفون: Kristine Pierloot, Steven Vancoillie, Manthos G. Papadopoulos, Heribert Reis, Benjamin J. Coe, Aggelos Avramopoulos
المصدر: Chemistry (Weinheim an Der Bergstrasse, Germany)
مصطلحات موضوعية: Ab initio, 02 engineering and technology, 010402 general chemistry, Ligands, 01 natural sciences, Molecular physics, Catalysis, Ruthenium, Computational chemistry, Coordination Complexes, ruthenium complexes, Perturbation theory, molecular switches, Basis set, Chemistry, Organic Chemistry, nonlinear optics, General Chemistry, Full Papers, Models, Theoretical, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Hybrid functional, Dipole, Excited state, Quantum Theory, Density functional theory, Gases, density functional caclulations, 0210 nano-technology, Ground state
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المصدر: Inorganic Chemistry. 52:10653-10663
مصطلحات موضوعية: Proton, Chemistry, Photochemistry, Polarizable continuum model, Spectral line, Inorganic Chemistry, Solvent, chemistry.chemical_compound, Molecule, Physical chemistry, Methanol, Physical and Theoretical Chemistry, Solvent effects, Acetonitrile
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المؤلفون: Per-Åke Malmqvist, Valera Veryazov, Mickaël G. Delcey, Steven Vancoillie, Victor P. Vysotskiy, Roland Lindh
المصدر: Journal of Computational Chemistry. 34:1937-1948
مصطلحات موضوعية: Interconnection, Computer science, InfiniBand, Complex system, Memory bandwidth, General Chemistry, Parallel computing, Supercomputer, Computational Mathematics, Scalability, Organometallic Compounds, Bandwidth (computing), Quantum Theory, Scaling
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المؤلفون: Valera Veryazov, Per-Åke Malmqvist, Steven Vancoillie
المصدر: Journal of chemical theory and computation. 12(4)
مصطلحات موضوعية: 010304 chemical physics, Chemistry, Dimer, Extrapolation, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computer Science Applications, symbols.namesake, chemistry.chemical_compound, Quantum mechanics, 0103 physical sciences, Potential energy surface, symbols, Molecule, Density functional theory, Physics::Atomic Physics, Physical and Theoretical Chemistry, Wave function, Hamiltonian (quantum mechanics), Basis set
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المؤلفون: John Mack, Kristine Pierloot, Marc Hendrickx, Nagao Kobayashi, Steven Vancoillie, Minh Tho Nguyen, Arnout Ceulemans
المصدر: The Journal of Physical Chemistry A. 116:3960-3967
مصطلحات موضوعية: Condensed Matter::Materials Science, Quenching (fluorescence), Magnetic moment, Atomic orbital, X-ray magnetic circular dichroism, Magnetic circular dichroism, Chemistry, Vibrational circular dichroism, Physical and Theoretical Chemistry, HOMO/LUMO, Molecular physics, Acceptor
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المصدر: Journal of Chemical Theory and Computation. 7:3961-3977
مصطلحات موضوعية: chemistry.chemical_compound, Atomic orbital, Spin states, Chemistry, Binding energy, Complete active space, Physical and Theoretical Chemistry, Atomic physics, Ground state, Space (mathematics), Excitation, Computer Science Applications, Porphin
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المؤلفون: Hailiang Zhao, Kristine Pierloot, Steven Vancoillie
المصدر: Inorganic Chemistry. 49:10316-10329
مصطلحات موضوعية: Chemistry, Ab initio, Electronic structure, Molecular physics, Hybrid functional, Inorganic Chemistry, chemistry.chemical_compound, Computational chemistry, Density functional theory, Complete active space, Singlet state, Physical and Theoretical Chemistry, Corrole, Perturbation theory
وصف الملف: Print-Electronic
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المؤلفون: Mariusz Radoń, Kristine Pierloot, Hailiang Zhao, Steven Vancoillie
المصدر: Journal of Chemical Theory and Computation. 6:576-582
مصطلحات موضوعية: Spin states, biology, spin state energetis, Energetics, Active site, kwantumchemie, computational chemistry, Computer Science Applications, chemistry.chemical_compound, Coupled cluster, chemistry, Myoglobin, Computational chemistry, biology.protein, Physical chemistry, Density functional theory, Physical and Theoretical Chemistry, Perturbation theory, multi-configuratiionele perturbatietechnieken, density-functional theory, Heme
وصف الملف: Print
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المؤلفون: Steven Vancoillie, Kristine Pierloot
المصدر: Theoretical Chemistry Accounts. 124:251-259
مصطلحات موضوعية: Ligand field theory, Free electron model, Chemistry, Electronic structure, law.invention, Crystallography, Superexchange, law, Excited state, Enzyme model, Physical and Theoretical Chemistry, Atomic physics, Ground state, Electron paramagnetic resonance
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المؤلفون: Steven Vancoillie, Kristine Pierloot
المصدر: The Journal of Physical Chemistry A. 112:4011-4019
مصطلحات موضوعية: Angular momentum, Binding Sites, Chemistry, chemistry.chemical_element, Electron, Ligands, Copper, Chlorides, Excited state, Quantum Theory, Molecule, Tensor, Physical and Theoretical Chemistry, Atomic physics, Plastocyanin, Wave function
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المؤلفون: Liviu Ungur, Felix Plasser, Artur Nenov, Michael Stenrup, Mickaël G. Delcey, Laura Gagliardi, Giovanni Li Manni, Thomas Bondo Pedersen, Luis Manuel Frutos, Thomas Müller, Felipe Zapata, Donald G. Truhlar, Jochen Autschbach, Luca De Vico, Valera Veryazov, Francesco Aquilante, Liviu F. Chibotaru, Ivan Rivalta, Chad E. Hoyer, Dongxia Ma, Marco Garavelli, Massimo Olivucci, Ben Pritchard, Ignacio Fdez. Galván, Roland Lindh, Victor P. Vysotskiy, Oliver Weingart, Alessio Valentini, Per-Åke Malmqvist, Rebecca K. Carlson, Angelo Giussani, Nicolas Ferré, Igor Schapiro, Javier Segarra-Martí, Markus Reiher, Daoling Peng, Steven Vancoillie, Hans Lischka
المساهمون: Department of Chemistry [Buffalo], University at Buffalo [SUNY] (SUNY Buffalo), State University of New York (SUNY)-State University of New York (SUNY), Universidade Federal de Santa Catarina = Federal University of Santa Catarina [Florianópolis] (UFSC), Institute for Nanoscale Physics and Chemistry (INPAC), Université Catholique de Louvain = Catholic University of Louvain (UCL), Department of Chemistry-Angstrom, the Theoretical Chemistry Programme, Uppsala University, Institut de Chimie Radicalaire (ICR), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota [Twin Cities] (UMN), University of Minnesota System-University of Minnesota System, Production,Landscape,Agroenergy, Università degli Studi di Milano = University of Milan (UNIMI), China Agricultural University (CAU), Institute for theoretical Chemistry, University of Vienna [Vienna], Division of Theoretical Chemistry, Raymond and Beverly Sackler Faculty of Exact Sciences [Tel Aviv] (TAU), Tel Aviv University (TAU), Alma Mater Studiorum Università di Bologna [Bologna] (UNIBO), Dipartimento di Chimica, Università degli Studi di Siena = University of Siena (UNISI), Aalborg University [Denmark] (AAU), Laboratorium für Physikalische Chemie (ETH-LPC), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich), Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), University of Minnesota System, Division of Quantum and Chemistry, Catholic University of Leuven - Katholieke Universiteit Leuven (KU Leuven), Vitrociset S.p.a., University of Milan, Raymond and Beverly Sackler Faculty of Exact Sciences, Tel Aviv University [Tel Aviv], Dipartimento di Chimica, 'G.Ciamician' Università di Bologna, Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Aquilante, Francesco, Autschbach, Jochen, Carlson, Rebecca K., Chibotaru, Liviu F., Delcey, Mickaël G., De Vico, Luca, Ignacio, Fdez. Galván, Ferré, Nicola, Frutos, Luis Manuel, Gagliardi, Laura, Garavelli, Marco, Giussani, Angelo, Hoyer, Chad E., Li Manni, Giovanni, Lischka, Han, Ma, Dongxia, Malmqvist, Per Åke, Müller, Thoma, Nenov, Artur, Olivucci, Massimo, Pedersen, Thomas Bondo, Peng, Daoling, Plasser, Felix, Pritchard, Ben, Reiher, Marku, Rivalta, Ivan, Schapiro, Igor, Segarra-Martí, Javier, Stenrup, Michael, Truhlar, Donald G., Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Vysotskiy, Victor P., Weingart, Oliver, Zapata, Felipe, Lindh, Roland
المصدر: Journal of Computational Chemistry
Journal of Computational Chemistry, 2016, 37 (5), pp.506-541. ⟨10.1002/jcc.24221⟩
Journal of computational chemistry
Journal of Computational Chemistry, Wiley, 2016, 37 (5), pp.506-541. ⟨10.1002/jcc.24221⟩
ResearcherIDمصطلحات موضوعية: gradients, Macrocyclic Compounds, Computation, Surface hopping, Electrons, Molecular Dynamics Simulation, electron correlation, 010402 general chemistry, 01 natural sciences, Atomic orbital, parallelization, 0103 physical sciences, Teoretisk kemi, Linear scale, Statistical physics, Complete active space, Wave function, Theoretical Chemistry, Physics, 010304 chemical physics, molecular dynamic, Chemistry (all), Multireference configuration interaction, General Chemistry, molecular dynamics, 0104 chemical sciences, Computational physics, gradient, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Computational Mathematics, relativistic, Quantum Theory, Thermodynamics, Density functional theory, Algorithms, Software, Thymidine
وصف الملف: application/pdf; STAMPA
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المؤلفون: Per-Åke Malmqvist, Steven Vancoillie, Kristine Pierloot
المصدر: ChemPhysChem. 8:1803-1815
مصطلحات موضوعية: Coupling constant, Zeeman effect, Chemistry, Triatomic molecule, Electronic structure, Atomic and Molecular Physics, and Optics, symbols.namesake, Computational chemistry, Ab initio quantum chemistry methods, Theoretical chemistry, symbols, Physical chemistry, Density functional theory, Physical and Theoretical Chemistry, Perturbation theory
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المؤلفون: Kristine Pierloot, Quan Manh Phung, Ulf Ryde, Steven Vancoillie, Roland Lindh, Mickaël G. Delcey
المصدر: Physical Chemistry Chemical Physics; 16(17), pp 7927-7938 (2014)
مصطلحات موضوعية: Models, Molecular, Chemistry, General Physics and Astronomy, Electrons, Bond length, Atomic orbital, Hydrogenase, Catalytic Domain, Teoretisk kemi, Quantum Theory, Thermodynamics, Density functional theory, Desulfovibrio, Singlet state, Physical and Theoretical Chemistry, Perturbation theory, Triplet state, Atomic physics, Wave function, Relativistic quantum chemistry, Theoretical Chemistry
وصف الملف: application/pdf; Print
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المؤلفون: Quan Manh Phung, Kristine Pierloot, Steven Vancoillie, Geoffrey Pourtois, Annelies Delabie
المصدر: Theoretical chemistry accounts: theory, computation, and modeling
مصطلحات موضوعية: Inorganic chemistry, chemistry.chemical_element, Heterolysis, Dissociation (chemistry), Ruthenium, Homolysis, Chemistry, chemistry.chemical_compound, chemistry, Cyclopentadienyl complex, Ruthenocene, Molecule, Physical chemistry, Density functional theory, Physical and Theoretical Chemistry
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المؤلفون: Abdul Rehaman Moughal Shahi, Laura Gagliardi, Vicenta Sauri, Kristine Pierloot, Steven Vancoillie, Luis Serrano-Andrés
المصدر: Journal of Chemical Theory and Computation, Vol. 7, No 1 (2011) pp. 153-168
مصطلحات موضوعية: Valence (chemistry), Quantum chemistry, Computer Science Applications, chemistry.chemical_compound, symbols.namesake, chemistry, Excited state, ddc:540, Rydberg formula, symbols, Molecule, Complete active space, Physical and Theoretical Chemistry, Atomic physics, Physics::Chemical Physics, Excitation, Porphin
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المؤلفون: Ulf Ryde, Lubomír Rulíšek, Edward I. Solomon, Steven Vancoillie, Jakub Chalupský, Frank Neese, Kristine Pierloot
المصدر: The Journal of Physical Chemistry Part B; 114(22), pp 7692-7702 (2010)
مصطلحات موضوعية: Models, Molecular, Spins, Chemistry, Electron Spin Resonance Spectroscopy, Configuration interaction, Article, Surfaces, Coatings and Films, law.invention, Models, Chemical, law, Ab initio quantum chemistry methods, Chemical physics, Computational chemistry, Yield (chemistry), Excited state, Materials Chemistry, Theoretical chemistry, Cluster Analysis, Quantum Theory, Physical and Theoretical Chemistry, Oxidoreductases, Electron paramagnetic resonance, Ground state, Theoretical Chemistry, Copper
وصف الملف: application/pdf
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المؤلفون: Frank Neese, Lubomír Rulíšek, Kristine Pierloot, Steven Vancoillie
المصدر: The journal of physical chemistry. A. 113(21)
مصطلحات موضوعية: Coupling constant, Magnetic moment, Condensed matter physics, Ab initio quantum chemistry methods, Chemistry, Exchange interaction, Electronic structure, Complete active space, Physical and Theoretical Chemistry, Wave function, Spin (physics), Molecular physics