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Tytuł :
Unravelling the mechanism of pH-regulation in dinoflagellate luciferase.
Autorzy :
Kamerlin N; Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, SE-751 05 Uppsala, Sweden. Electronic address: .
Delcey MG; Department of Chemistry - Ångström Laboratory, Uppsala University, SE-751 02 Uppsala, Sweden.
Lindh R; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-751 23 Uppsala, Sweden.
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Źródło :
International journal of biological macromolecules [Int J Biol Macromol] 2020 Dec 01; Vol. 164, pp. 2671-2680. Date of Electronic Publication: 2020 Aug 19.
Typ publikacji :
Journal Article
MeSH Terms :
Dinoflagellida/*enzymology
Luciferases/*chemistry
Luciferases/*metabolism
Dinoflagellida/chemistry ; Dinoflagellida/genetics ; Hydrogen-Ion Concentration ; Luciferases/genetics ; Models, Molecular ; Molecular Dynamics Simulation ; Mutation ; Protein Conformation ; Protein Domains ; Protozoan Proteins/chemistry ; Protozoan Proteins/metabolism
Czasopismo naukowe
Tytuł :
Toward a Computational Ecotoxicity Assay.
Autorzy :
Kamerlin N; Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Box 596, SE-751 24 Uppsala, Sweden.
Delcey MG; Department of Chemistry-Ångström Laboratory, Uppsala University, SE-75120 Uppsala, Sweden.
Manzetti S; Institute for Science and Technology, Fjordforsk A.S., Midtun, 6894 Vangsnes, Norway.
van der Spoel D; Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Box 596, SE-751 24 Uppsala, Sweden.
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Źródło :
Journal of chemical information and modeling [J Chem Inf Model] 2020 Aug 24; Vol. 60 (8), pp. 3792-3803. Date of Electronic Publication: 2020 Jul 21.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Czasopismo naukowe
Tytuł :
Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects.
Autorzy :
Delcey MG; Department of Chemistry-Ångström Laboratory, Uppsala University, S-75120 Uppsala, Sweden.
Couto RC; Department of Chemistry-Ångström Laboratory, Uppsala University, S-75120 Uppsala, Sweden.
Sørensen LK; Department of Theoretical Chemistry and Biology, School of Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-10691 Stockholm, Sweden.
Fdez Galván I; Department of Chemistry-BMC, Organic Chemistry, Uppsala University, SE-75123 Uppsala, Sweden.
Guo M; Department of Chemistry-Ångström Laboratory, Uppsala University, S-75120 Uppsala, Sweden.
Lindh R; Department of Chemistry-BMC, Organic Chemistry, Uppsala University, SE-75123 Uppsala, Sweden.
Lundberg M; Department of Chemistry-Ångström Laboratory, Uppsala University, S-75120 Uppsala, Sweden.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2020 Jul 14; Vol. 153 (2), pp. 024114.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics.
Autorzy :
Vacher M
Kunnus K
Delcey MG; Department of Chemistry-Ångström Laboratory, Uppsala University, SE-751 20 Uppsala, Sweden.
Gaffney KJ; PULSE Institute, SLAC National Accelerator Laboratory, Stanford University, Menlo Park, California 94025, USA.
Lundberg M; Department of Chemistry-Ångström Laboratory, Uppsala University, SE-751 20 Uppsala, Sweden.
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Źródło :
Structural dynamics (Melville, N.Y.) [Struct Dyn] 2020 Jul 06; Vol. 7 (4), pp. 044102. Date of Electronic Publication: 2020 Jul 06 (Print Publication: 2020).
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Simulations of valence excited states in coordination complexes reached through hard X-ray scattering.
Autorzy :
Källman E; Department of Chemistry - Ångström Laboratory, Uppsala University, S-75120 Uppsala, Sweden. .
Guo M; Department of Chemistry - Ångström Laboratory, Uppsala University, S-75120 Uppsala, Sweden. .
Delcey MG; Department of Chemistry - Ångström Laboratory, Uppsala University, S-75120 Uppsala, Sweden. .
Meyer DA; Department of Chemistry, Case Western Reserve University, Cleveland, OH 44106, USA.
Gaffney KJ; PULSE Institute, SLAC National Accelerator Laboratory, Stanford University, Menlo Park, CA 94025, USA.
Lindh R; Department of Chemistry - BMC, Organic Chemistry, Uppsala University, S-75105 Uppsala, Sweden and Uppsala Center for Computational Chemistry (UC3), Uppsala University, P.O. Box 596, SE-751 24 Uppsala, Sweden.
Lundberg M; Department of Chemistry - Ångström Laboratory, Uppsala University, S-75120 Uppsala, Sweden. .
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Apr 29; Vol. 22 (16), pp. 8325-8335.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
OpenMolcas: From Source Code to Insight.
Autorzy :
Fdez Galván I; Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.; Department of Chemistry - BMC , Uppsala University , P.O. Box 576, SE-751 23 Uppsala , Sweden.
Vacher M; Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
Alavi A; Max Planck Institut für Festkörperforschung , Heisenbergstraße 1 , 70569 Stuttgart , Germany.
Angeli C; Dipartimento di Scienze Chimiche e Farmaceutiche , Università di Ferrara , Via Luigi Borsari 46 , 44121 Ferrara , Italy.
Aquilante F; Département de Chimie Physique , Université de Genève , 30 quai Ernest-Ansermet , CH-1211 Genève 4 , Switzerland.
Autschbach J; Department of Chemistry , University at Buffalo, State University of New York , Buffalo , New York 14260-3000 , United States.
Bao JJ; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
Bokarev SI; Institut für Physik , Universität Rostock , Albert-Einstein-Straße 23-24 , 18059 Rostock , Germany.
Bogdanov NA; Max Planck Institut für Festkörperforschung , Heisenbergstraße 1 , 70569 Stuttgart , Germany.
Carlson RK; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
Chibotaru LF; Theory of Nanomaterials Group , University of Leuven , Celestijnenlaan 200F , Leuven 3001 , Belgium.
Creutzberg J; Department of Physics, AlbaNova University Center , Stockholm University , SE-106 91 Stockholm , Sweden.; Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
Dattani N; Harvard Smithsonian Center for Astrophysics , Cambridge , Massachusetts 02138 , United States.
Delcey MG; Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
Dong SS; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
Dreuw A; Interdisciplinary Center for Scientific Computing , Heidelberg University , Im Neuenheimer Feld 205 A , 69120 Heidelberg , Germany.
Freitag L; Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
Frutos LM; Departamento de Química Analítica, Química Física e Ingeniería Química, and Instituto de Investigación Química 'Andrés M. del Río' , Universidad de Alcalá , E-28871 Alcalá de Henares, Madrid , Spain.
Gagliardi L; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
Gendron F; Department of Chemistry , University at Buffalo, State University of New York , Buffalo , New York 14260-3000 , United States.
Giussani A; Department of Chemistry , University College London , 20 Gordon Street , London WC1H 0AJ , United Kingdom.; Instituto de Ciencia Molecular , Universitat de València , Apartado 22085, ES-46071 Valencia , Spain.
González L; Institute of Theoretical Chemistry, Faculty of Chemistry , University of Vienna , Währinger Straße 17 , 1090 Vienna , Austria.
Grell G; Institut für Physik , Universität Rostock , Albert-Einstein-Straße 23-24 , 18059 Rostock , Germany.
Guo M; Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
Hoyer CE; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
Johansson M; Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
Keller S; Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
Knecht S; Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
Kovačević G; Division of Materials Physics , Ruđer Bošković Institute , P.O.B. 180, Bijenička 54 , HR-10002 Zagreb , Croatia.
Källman E; Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
Li Manni G; Max Planck Institut für Festkörperforschung , Heisenbergstraße 1 , 70569 Stuttgart , Germany.
Lundberg M; Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
Ma Y; Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
Mai S; Institute of Theoretical Chemistry, Faculty of Chemistry , University of Vienna , Währinger Straße 17 , 1090 Vienna , Austria.
Malhado JP; Department of Chemistry , Imperial College London , London SW7 2AZ , United Kingdom.
Malmqvist PÅ; Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
Marquetand P; Institute of Theoretical Chemistry, Faculty of Chemistry , University of Vienna , Währinger Straße 17 , 1090 Vienna , Austria.
Mewes SA; Interdisciplinary Center for Scientific Computing , Heidelberg University , Im Neuenheimer Feld 205 A , 69120 Heidelberg , Germany.; Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study (NZIAS) , Massey University Albany , Private Bag 102904, Auckland 0632 , New Zealand.
Norell J; Department of Physics, AlbaNova University Center , Stockholm University , SE-106 91 Stockholm , Sweden.
Olivucci M; Department of Biotechnology, Chemistry and Pharmacy , University of Siena , via A. Moro 2 , 53100 Siena , Italy.; Department of Chemistry , Bowling Green State University , Bowling Green , Ohio 43403 , United States.; USIAS and Institut de Physique et Chimie des Matériaux de Strasbourg , Université de Strasbourg-CNRS , 67034 Strasbourg , France.
Oppel M; Institute of Theoretical Chemistry, Faculty of Chemistry , University of Vienna , Währinger Straße 17 , 1090 Vienna , Austria.
Phung QM; Department of Chemistry , KU Leuven , Celestijnenlaan 200F , Leuven 3001 , Belgium.
Pierloot K; Department of Chemistry , KU Leuven , Celestijnenlaan 200F , Leuven 3001 , Belgium.
Plasser F; Department of Chemistry , Loughborough University , Loughborough LE11 3TU , United Kingdom.
Reiher M; Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
Sand AM; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
Schapiro I; Institute of Chemistry , The Hebrew University of Jerusalem , Jerusalem , Israel.
Sharma P; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
Stein CJ; Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
Sørensen LK; Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
Truhlar DG; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
Ugandi M; Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
Ungur L; Department of Chemistry , National University of Singapore , 117543 Singapore.
Valentini A; Theoretical Physical Chemistry , Research Unit MolSys , Allée du 6 Août, 11 , 4000 Liège , Belgium.
Vancoillie S; Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
Veryazov V; Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
Weser O; Max Planck Institut für Festkörperforschung , Heisenbergstraße 1 , 70569 Stuttgart , Germany.
Wesołowski TA; Département de Chimie Physique , Université de Genève , 30 quai Ernest-Ansermet , CH-1211 Genève 4 , Switzerland.
Widmark PO; Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
Wouters S; Brantsandpatents , Pauline van Pottelsberghelaan 24 , 9051 Sint-Denijs-Westrem , Belgium.
Zech A; Département de Chimie Physique , Université de Genève , 30 quai Ernest-Ansermet , CH-1211 Genève 4 , Switzerland.
Zobel JP; Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
Lindh R; Department of Chemistry - BMC , Uppsala University , P.O. Box 576, SE-751 23 Uppsala , Sweden.; Uppsala Center for Computational Chemistry (UC3) , Uppsala University , P.O. Box 596, SE-751 24 Uppsala , Sweden.
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2019 Nov 12; Vol. 15 (11), pp. 5925-5964. Date of Electronic Publication: 2019 Oct 01.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Core-level nonlinear spectroscopy triggered by stochastic X-ray pulses.
Autorzy :
Kayser Y; Physikalisch-Technische Bundesanstalt, Abbestr. 2-12, 10587, Berlin, Germany. .; Paul Scherrer Institut, 5232, Villigen PSI, Switzerland. .
Milne C; Paul Scherrer Institut, 5232, Villigen PSI, Switzerland.
Juranić P; Paul Scherrer Institut, 5232, Villigen PSI, Switzerland.
Sala L; Paul Scherrer Institut, 5232, Villigen PSI, Switzerland.
Czapla-Masztafiak J; Institute of Nuclear Physics Polish Academy of Sciences, 31-342, Krakow, Poland.
Follath R; Paul Scherrer Institut, 5232, Villigen PSI, Switzerland.
Kavčič M; Institut Jožef Stefan, Jamova 39, 1000, Ljubljana, Slovenia.
Knopp G; Paul Scherrer Institut, 5232, Villigen PSI, Switzerland.
Rehanek J; Paul Scherrer Institut, 5232, Villigen PSI, Switzerland.; Advanced Accelerator Technologies AG, 5234, Villigen PSI, Switzerland.
Błachucki W; Institute of Physical Chemistry, Polish Academy of Sciences, 01-224, Warsaw, Poland.
Delcey MG; Department of Chemistry- Ångström, Uppsala University, 751 20, Uppsala, Sweden.
Lundberg M; Department of Chemistry- Ångström, Uppsala University, 751 20, Uppsala, Sweden.
Tyrała K; Institute of Nuclear Physics Polish Academy of Sciences, 31-342, Krakow, Poland.
Zhu D; Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, CA, 94025, USA.
Alonso-Mori R; Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, CA, 94025, USA.
Abela R; Paul Scherrer Institut, 5232, Villigen PSI, Switzerland.
Sá J; Institute of Physical Chemistry, Polish Academy of Sciences, 01-224, Warsaw, Poland. .; Department of Chemistry- Ångström, Uppsala University, 751 20, Uppsala, Sweden. .
Szlachetko J; Institute of Nuclear Physics Polish Academy of Sciences, 31-342, Krakow, Poland. .
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Źródło :
Nature communications [Nat Commun] 2019 Oct 18; Vol. 10 (1), pp. 4761. Date of Electronic Publication: 2019 Oct 18.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Czasopismo naukowe
Tytuł :
Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions.
Autorzy :
Delcey MG; Department of Chemistry - Ångström Laboratory, Uppsala University, S-751 21, Uppsala, Sweden.
Sørensen LK; Department of Chemistry - Ångström Laboratory, Uppsala University, S-751 21, Uppsala, Sweden.
Vacher M; Department of Chemistry - Ångström Laboratory, Uppsala University, S-751 21, Uppsala, Sweden.
Couto RC; Department of Chemistry - Ångström Laboratory, Uppsala University, S-751 21, Uppsala, Sweden.
Lundberg M; Department of Chemistry - Ångström Laboratory, Uppsala University, S-751 21, Uppsala, Sweden.
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Źródło :
Journal of computational chemistry [J Comput Chem] 2019 Jul 15; Vol. 40 (19), pp. 1789-1799. Date of Electronic Publication: 2019 Apr 02.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Tracing the 267 nm-Induced Radical Formation in Dimethyl Disulfide Using Time-Resolved X-ray Absorption Spectroscopy.
Autorzy :
Schnorr K; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Bhattacherjee A; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Oosterbaan KJ; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Delcey MG; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Yang Z; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Xue T; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Attar AR; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Chatterley AS; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Head-Gordon M; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Leone SR; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.; Department of Physics , University of California , Berkeley , California 94720 , United States.
Gessner O; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
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Źródło :
The journal of physical chemistry letters [J Phys Chem Lett] 2019 Mar 21; Vol. 10 (6), pp. 1382-1387. Date of Electronic Publication: 2019 Mar 11.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections.
Autorzy :
Fdez Galván I
Delcey MG; Chemical Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California , Berkeley, California 94720, United States.
Pedersen TB; Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo , P.O. Box 1033 Blindern, 0315 Oslo, Norway.
Aquilante F; Dipartimento di Chimica 'G. Ciamician', Università di Bologna , Via F. Selmi 2, IT-40126 Bologna, Italy.
Lindh R
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2016 Aug 09; Vol. 12 (8), pp. 3636-53. Date of Electronic Publication: 2016 Jul 07.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Molecular Orbital Simulations of Metal 1s2p Resonant Inelastic X-ray Scattering.
Autorzy :
Guo M; Department of Chemistry-Ångström Laboratory, Uppsala University , Box 538, SE-751 21 Uppsala, Sweden.
Källman E; Department of Chemistry-Ångström Laboratory, Uppsala University , Box 538, SE-751 21 Uppsala, Sweden.
Sørensen LK; Department of Chemistry-Ångström Laboratory, Uppsala University , Box 538, SE-751 21 Uppsala, Sweden.
Delcey MG; Department of Chemistry-Ångström Laboratory, Uppsala University , Box 538, SE-751 21 Uppsala, Sweden.
Pinjari RV; Department of Chemistry-Ångström Laboratory, Uppsala University , Box 538, SE-751 21 Uppsala, Sweden.
Lundberg M; Department of Chemistry-Ångström Laboratory, Uppsala University , Box 538, SE-751 21 Uppsala, Sweden.
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Źródło :
The journal of physical chemistry. A [J Phys Chem A] 2016 Jul 28; Vol. 120 (29), pp. 5848-55. Date of Electronic Publication: 2016 Jul 19.
Typ publikacji :
Journal Article
MeSH Terms :
Quantum Theory*
Iron/*chemistry
Scattering, Radiation ; X-Rays
Czasopismo naukowe
Tytuł :
Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives.
Autorzy :
Kunnus K; Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH , Albert-Einstein-Strasse 15, 12489 Berlin, Germany.; Institut für Physik und Astronomie, Universität Potsdam , Karl-Liebknecht-Strasse 24/25, 14476 Potsdam, Germany.
Zhang W; PULSE Institute, SLAC National Accelerator Laboratory , Menlo Park, California 94025, United States.
Delcey MG; Department of Chemistry, Ångström Laboratory, Uppsala University , 75120 Uppsala, Sweden.
Pinjari RV; Department of Chemistry, Ångström Laboratory, Uppsala University , 75120 Uppsala, Sweden.
Miedema PS; Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH , Albert-Einstein-Strasse 15, 12489 Berlin, Germany.
Schreck S; Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH , Albert-Einstein-Strasse 15, 12489 Berlin, Germany.; Institut für Physik und Astronomie, Universität Potsdam , Karl-Liebknecht-Strasse 24/25, 14476 Potsdam, Germany.
Quevedo W; Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH , Albert-Einstein-Strasse 15, 12489 Berlin, Germany.
Schröder H; Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH , Albert-Einstein-Strasse 15, 12489 Berlin, Germany.; Institut für Physik und Astronomie, Universität Potsdam , Karl-Liebknecht-Strasse 24/25, 14476 Potsdam, Germany.
Föhlisch A; Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH , Albert-Einstein-Strasse 15, 12489 Berlin, Germany.; Institut für Physik und Astronomie, Universität Potsdam , Karl-Liebknecht-Strasse 24/25, 14476 Potsdam, Germany.
Gaffney KJ; PULSE Institute, SLAC National Accelerator Laboratory , Menlo Park, California 94025, United States.
Lundberg M; Department of Chemistry, Ångström Laboratory, Uppsala University , 75120 Uppsala, Sweden.
Odelius M; Department of Physics, Stockholm University, AlbaNova University Centre , 10691 Stockholm, Sweden.
Wernet P; Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH , Albert-Einstein-Strasse 15, 12489 Berlin, Germany.
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Źródło :
The journal of physical chemistry. B [J Phys Chem B] 2016 Jul 28; Vol. 120 (29), pp. 7182-94. Date of Electronic Publication: 2016 Jul 14.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
Czasopismo naukowe
Tytuł :
Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics.
Autorzy :
Marazzi M; Théorie-Modélisation-Simulation, Université de Lorraine - Nancy, SRSMC , Boulevard des Aiguillettes, 54000 Vandoeuvre-lès-Nancy, Nancy, France.; Théorie-Modélisation-Simulation, CNRS, SRSMC , Boulevard des Aiguillettes, Vandoeuvre-lès-Nancy, Nancy, France.
Mai S; Institute of Theoretical Chemistry, University of Vienna , Währinger Straße 17, A-1090 Vienna, Austria.
Roca-Sanjuán D; Instituto de Ciencia Molecular, Universitat de València , P.O. Box 22085, ES-46071 València, Spain.
Delcey MG
Lindh R
González L; Institute of Theoretical Chemistry, University of Vienna , Währinger Straße 17, A-1090 Vienna, Austria.
Monari A; Théorie-Modélisation-Simulation, Université de Lorraine - Nancy, SRSMC , Boulevard des Aiguillettes, 54000 Vandoeuvre-lès-Nancy, Nancy, France.; Théorie-Modélisation-Simulation, CNRS, SRSMC , Boulevard des Aiguillettes, Vandoeuvre-lès-Nancy, Nancy, France.
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Źródło :
The journal of physical chemistry letters [J Phys Chem Lett] 2016 Feb 18; Vol. 7 (4), pp. 622-6. Date of Electronic Publication: 2016 Jan 29.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Czasopismo naukowe
Tytuł :
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Autorzy :
Aquilante F; Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.; Dipartimento di Chimica 'G. Ciamician', Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
Autschbach J; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York, 14260-3000, USA.
Carlson RK; Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
Chibotaru LF; Division of Quantum and Physical Chemistry, and INPAC, Institute for Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven Celestijnenlaan, 200F, 3001, Belgium.
Delcey MG; Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
De Vico L; Department of Chemistry, Copenhagen University, Universitetsparken 5, Copenhagen Ø, 2100, Denmark.
Fdez Galván I; Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.; Uppsala Center for Computational Chemistry - UC3, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
Ferré N; Université d'Aix-Marseille, CNRS, Institut de Chimie Radicalaire, Campus Étoile/Saint-Jérôme Case 521, Avenue Esc. Normandie Niemen, Marseille Cedex 20, 13397, France.
Frutos LM; Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain.
Gagliardi L; Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
Garavelli M; Dipartimento di Chimica 'G. Ciamician', Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.; Université de Lyon, CNRS, École Normale Supérieure de Lyon, 46 Allée d'Italie, Lyon Cedex 07, F-69364, France.
Giussani A; Dipartimento di Chimica 'G. Ciamician', Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
Hoyer CE; Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
Li Manni G; Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.; Max Planck Institut für Festkörperforschung, Heisenbergstraße 1, Stuttgart, 70569, Germany.
Lischka H; Department of Chemistry and Biochemistry, Texas Tech University, Memorial Circle and Boston, Lubbock, Texas, 79409-1061, USA.; Institute for Theoretical Chemistry, University of Vienna, Währingerstraße 17, Vienna, A-1090, Austria.
Ma D; Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.; Max Planck Institut für Festkörperforschung, Heisenbergstraße 1, Stuttgart, 70569, Germany.
Malmqvist PÅ; Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
Müller T; Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, Institute for Advanced Simulation (IAS), Wilhelm-Johnen-Straße, Jülich, 52425, Germany.
Nenov A; Dipartimento di Chimica 'G. Ciamician', Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
Olivucci M; Department of Biotechnology, Chemistry and Pharmacy, University of Siena, via Aldo Moro 2, Siena, 53100, Italy.; Chemistry Department, Bowling Green State University, 141 Overman Hall, Bowling Green, Ohio, 43403, USA.; Institut de Physique et Chimie des Matériaux de Strasbourg & Labex NIE, Université de Strasbourg, CNRS UMR 7504, 23 Rue du Loess, Strasbourg, 67034, France.
Pedersen TB; Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, Oslo, 0315, Norway.
Peng D; College of Chemistry and Environment, South China Normal University, Guangzhou, 510006, China.
Plasser F; Institute for Theoretical Chemistry, University of Vienna, Währingerstraße 17, Vienna, A-1090, Austria.
Pritchard B; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York, 14260-3000, USA.
Reiher M; ETH Zurich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, Zurich, CH-8093, Switzerland.
Rivalta I; Université de Lyon, CNRS, École Normale Supérieure de Lyon, 46 Allée d'Italie, Lyon Cedex 07, F-69364, France.
Schapiro I; Institut de Physique et Chimie des Matériaux de Strasbourg & Labex NIE, Université de Strasbourg, CNRS UMR 7504, 23 Rue du Loess, Strasbourg, 67034, France.; Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, 91904, Israel.
Segarra-Martí J; Dipartimento di Chimica 'G. Ciamician', Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
Stenrup M; Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.; Uppsala Center for Computational Chemistry - UC3, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
Truhlar DG; Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
Ungur L; Division of Quantum and Physical Chemistry, and INPAC, Institute for Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven Celestijnenlaan, 200F, 3001, Belgium.
Valentini A; Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain.; Department of Biotechnology, Chemistry and Pharmacy, University of Siena, via Aldo Moro 2, Siena, 53100, Italy.
Vancoillie S; Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
Veryazov V; Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
Vysotskiy VP; Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
Weingart O; Institut für Theoretische Chemie und Computerchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, Düsseldorf, 40225, Germany.
Zapata F; Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain.
Lindh R; Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.; Uppsala Center for Computational Chemistry - UC3, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
Pokaż więcej
Źródło :
Journal of computational chemistry [J Comput Chem] 2016 Feb 15; Vol. 37 (5), pp. 506-41. Date of Electronic Publication: 2015 Nov 12.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Algorithms*
Electrons*
Macrocyclic Compounds/*chemistry
Thymidine/*chemistry
Molecular Dynamics Simulation ; Quantum Theory ; Software ; Thermodynamics
Czasopismo naukowe
Tytuł :
Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.
Autorzy :
Pinjari RV; Department of Chemistry - Ångström laboratory, Uppsala University, SE-75120, Uppsala, Sweden.
Delcey MG; Department of Chemistry - Ångström laboratory, Uppsala University, SE-75120, Uppsala, Sweden.
Guo M; Department of Chemistry - Ångström laboratory, Uppsala University, SE-75120, Uppsala, Sweden.
Odelius M; Department of Physics, AlbaNova University Center, Stockholm University, SE-106 91, Stockholm, Sweden.
Lundberg M; Department of Chemistry - Ångström laboratory, Uppsala University, SE-75120, Uppsala, Sweden.
Pokaż więcej
Źródło :
Journal of computational chemistry [J Comput Chem] 2016 Feb 15; Vol. 37 (5), pp. 477-86. Date of Electronic Publication: 2015 Oct 27.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method.
Autorzy :
Guo M; Department of Chemistry-Ångström Laboratory, Uppsala University, SE-751 20 Uppsala, Sweden. .
Sørensen LK; Department of Chemistry-Ångström Laboratory, Uppsala University, SE-751 20 Uppsala, Sweden. .
Delcey MG; Department of Chemistry-Ångström Laboratory, Uppsala University, SE-751 20 Uppsala, Sweden. .
Pinjari RV; Department of Chemistry-Ångström Laboratory, Uppsala University, SE-751 20 Uppsala, Sweden. .
Lundberg M; Department of Chemistry-Ångström Laboratory, Uppsala University, SE-751 20 Uppsala, Sweden. .
Pokaż więcej
Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2016 Jan 28; Vol. 18 (4), pp. 3250-9.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Czasopismo naukowe
Tytuł :
Analytical gradients of the state-average complete active space self-consistent field method with density fitting.
Autorzy :
Delcey MG; Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, P.O. Box 518, 751 20 Uppsala, Sweden.
Pedersen TB; Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo, Norway.
Aquilante F; Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, P.O. Box 518, 751 20 Uppsala, Sweden.
Lindh R; Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, P.O. Box 518, 751 20 Uppsala, Sweden.
Pokaż więcej
Źródło :
The Journal of chemical physics [J Chem Phys] 2015 Jul 28; Vol. 143 (4), pp. 044110.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.
Autorzy :
Freitag L; Institut für theoretische Chemie, Universität Wien, Währinger Str. 17, 1090 Vienna, Austria. .
Knecht S
Keller SF
Delcey MG
Aquilante F
Pedersen TB
Lindh R
Reiher M
González L
Pokaż więcej
Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2015 Jun 14; Vol. 17 (22), pp. 14383-92. Date of Electronic Publication: 2015 Mar 13.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Algorithms*
Models, Chemical*
Molecular Docking Simulation*
Indazoles/*chemistry
Nitric Oxide/*chemistry
Organometallic Compounds/*chemistry
Ruthenium/*chemistry
Binding Sites ; Cations ; Computer Simulation ; Numerical Analysis, Computer-Assisted ; Quantum Theory ; Ruthenium Compounds
Czasopismo naukowe
Tytuł :
Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.
Autorzy :
Freitag L; Institut für theoretische Chemie, Universität Wien, Währinger Str. 17, 1090 Vienna, Austria. .
Knecht S
Keller SF
Delcey MG
Aquilante F
Pedersen TB
Lindh R
Reiher M
Gonzalez L
Pokaż więcej
Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2015 May 28; Vol. 17 (20), pp. 13769.
Typ publikacji :
Published Erratum

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