Search - Université Toulouse III

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	hal-02475667v1 Journal articles Jacques Vigué. Some comments on the historical paper by H. Schmidt-Böcking “The Stern-Gerlach experiment re-examined by an experimenter” (EPN 50/3 pp. 15-19) Europhysics News, EDP Sciences, 2019, 50 (5-6), pp.22 - 23. ⟨10.1051/epn/2019501⟩
	hal-02024315v1 Journal articles Anton Vladyka, Mickael Perrin, Jan Overbeck, Ruben Ferradás, Víctor García-Suárez et al. In-situ formation of one-dimensional coordination polymers in molecular junctions Nature Communications, Nature Publishing Group, 2019, 10 (1), pp.262. ⟨10.1038/s41467-018-08025-9⟩
	hal-00871241v1 Journal articles Wissam Helal, Stefano Evangelisti, Thierry Leininger, Daniel Maynau. Ab-initio multireference study of an organic mixed-valence Spiro molecular system. Journal of Computational Chemistry, Wiley, 2009, 30 (1), pp.83-92. ⟨10.1002/jcc.20982⟩
	hal-00984437v1 Journal articles Aurélie Chenel, Etienne Mangaud, Irene Burghardt, Christoph Meier, Michèle Desouter-Lecomte. Exciton dissociation at donor-acceptor heterojunctions: Dynamics using the collective effective mode representation of the spin-boson model Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.044104. ⟨10.1063/1.4861853⟩
	hal-01071980v1 Journal articles Dayán Hernández, Hélène Bolvin. Magnetic properties of a fourfold degenerate state: Np4+ ion diluted in Cs2ZrCl6 crystal Journal of Electron Spectroscopy and Related Phenomena, Elsevier, 2014, 194, pp.74-80. ⟨10.1016/j.elspec.2014.03.002⟩
	hal-00933155v1 Journal articles Alberto Hernando, Alberto Beswick, Nadine Halberstadt. Communication: Angular momentum alignment and fluorescence polarization of alkali atoms photodetached from helium nanodroplets Journal of Chemical Physics, American Institute of Physics, 2013, 139 (22), pp.221102. ⟨10.1063/1.4843235⟩
	hal-00843526v1 Journal articles Aude Simon, Fernand Spiegelman. Water clusters adsorbed on polycyclic aromatic hydrocarbons: Energetics and conformational dynamics Journal of Chemical Physics, American Institute of Physics, 2013, 138 (19), pp.194309-194323. ⟨10.1063/1.4805015⟩
	hal-00840951v1 Journal articles Ivan Janecek, Silvie Cintavá, Daniel Hrivnák, René Kalus, Michal Fárník et al. Postionization fragmentation of rare-gas trimers revisited with new theoretical approaches. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (11), pp.114306-114315. ⟨10.1063/1.3224855⟩
	hal-01071976v1 Journal articles Georges Trinquier, Vijay Gopal Chilkuri, Jean-Paul Malrieu. When a single hole aligns several spins: Double exchange in organic systems Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.204113. ⟨10.1063/1.4878498⟩
	hal-01684116v1 Journal articles I. Panfilova, Nathalie Guihéry, Nicolas Ferré. What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds? Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (12), pp.6253-6265. ⟨10.1021/acs.jctc.7b00976⟩
	hal-01684087v1 Journal articles Francesco Talotta, Jean-Louis Heully, Fabienne Alary, Isabelle Dixon, Leticia González et al. Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (12), pp.6120-6130. ⟨10.1021/acs.jctc.7b00982⟩
	hal-01121580v1 Journal articles Michel Caffarel, Emmanuel Giner, Anthony Scemama, Alejandro Ramírez-Solís. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (12), pp.5286-5296. ⟨10.1021/ct5004252⟩
	hal-00868882v1 Journal articles Antonio Gamboa, Mathias Rapacioli, Fernand Spiegelman. Automatic Differentiation of the Energy within Self-consistent Tight-Binding Methods Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (9), pp.3900-3907. ⟨10.1021/ct400214b⟩
	hal-00995337v1 Journal articles Avijit Shee, Sangita Sen, Debashis Mukherjee. Exploration of Various Aspects of UGA-SUMRCC: Size Extensivity, Possible Use of Sufficiency Conditions, and an Extension for Direct Determination of Energy Differences Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (6), pp.2573-2590. ⟨10.1021/ct3011024⟩
	hal-00864783v1 Journal articles Nicolas Suaud, Renaud Ruamps, Nathalie Guihéry, Jean-Paul Malrieu. A Strategy to Determine Appropriate Active Orbitals and Accurate Magnetic Couplings in Organic Magnetic Systems Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8 (11), pp.4127-4137. ⟨10.1021/ct300577y⟩
	hal-00996827v1 Journal articles Shubhrodeep Pathak, Radovan Bast, Kenneth Ruud. Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (5), pp.2189-2198. ⟨10.1021/ct3011198⟩
	hal-00844617v1 Journal articles Mathias Rapacioli, Fernand Spiegelman, Anthony Scemama, André Mirtschink. Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction Journal of Chemical Theory and Computation, American Chemical Society, 2011, 7 (1), pp.44-55. ⟨10.1021/ct100412f⟩
	hal-02308310v1 Journal articles Monika Dash, Jonas Feldt, Saverio Moroni, Anthony Scemama, Claudia Filippi. Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (9), pp.4896-4906. ⟨10.1021/acs.jctc.9b00476⟩
	hal-01272736v1 Journal articles Jérôme Cuny, Yu Xie, Chris Pickard, Ali Hassanali. Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (2), pp.765-773. ⟨10.1021/acs.jctc.5b01006⟩
	hal-01873356v1 Journal articles Monika Dash, Saverio Moroni, Anthony Scemama, Claudia Filippi. Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (8), pp.4176-4182. ⟨10.1021/acs.jctc.8b00393⟩
	hal-00864924v1 Journal articles Esther Coulaud, Jean-Paul Malrieu, Nathalie Guihéry, Nicolas Ferré. Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (8), pp.3429-3436. ⟨10.1021/ct400305h⟩
	hal-01618720v1 Journal articles Andrew Atkins, Francesco Talotta, Leon Freitag, Martial Boggio-Pasqua, Leticia González. Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (9), pp.4123-4145. ⟨10.1021/acs.jctc.7b00379⟩
	hal-01149508v1 Journal articles Nicolas Suaud, Xavier López, Nadia Ben Amor, Nuno A. G. Bandeira, Coen de Graaf et al. Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (2), pp.550-559. ⟨10.1021/ct5010005⟩
	hal-00864773v1 Journal articles Zahra Tabookht, Xavier López, Coen de Graaf, Nathalie Guihéry, Nicolas Suaud et al. Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations. Journal of Computational Chemistry, Wiley, 2012, 33 (21), pp.1748-61. ⟨10.1002/jcc.23009⟩
	hal-02129595v1 Journal articles Bastien Belzunces, Sophie Hoyau, Fabienne Bessac. Interaction of Metamitron and Fenhexamid with Ca2+‐ Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study Journal of Computational Chemistry, Wiley, 2019, 40 (14), pp.1449-1462. ⟨10.1002/jcc.25799⟩
	hal-00975832v1 Journal articles Jean-Paul Malrieu, Nathalie Guihéry, Carmen J Calzado, Celestino Angeli. Bond electron pair: Its relevance and analysis from the quantum chemistry point of view Journal of Computational Chemistry, Wiley, 2007, 28 (1), pp.35-50. ⟨10.1002/jcc.20546⟩
	hal-02140286v1 Journal articles Nadia Ben Amor, Marie-Catherine Heitz. RASPT2 study of the valence excited states of an iron–porphyrin–carbonyl model complex Journal of Computational Chemistry, Wiley, 2019, 40 (17), pp.1614-1621. ⟨10.1002/jcc.25819⟩
	hal-00873642v1 Journal articles Carmen Calzado, Antonio Monari, Stefano Evangelisti. Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work Journal of Computational Chemistry, Wiley, 2011, 32 (2), pp.315-324. ⟨10.1002/jcc.21623⟩
	hal-01358981v1 Journal articles Anthony Scemama, Thomas Applencourt, Emmanuel Giner, Michel Caffarel. Quantum Monte Carlo with very large multideterminant wavefunctions Journal of Computational Chemistry, Wiley, 2016, 37 (20), pp.1866-1875. ⟨10.1002/jcc.24382⟩
	hal-00870759v1 Journal articles Nadia Ben Amor, Fabienne Bessac, Sophie Hoyau, Daniel Maynau. Direct selected multireference configuration interaction calculations for large systems using localized orbitals Journal of Chemical Physics, American Institute of Physics, 2011, 135, pp.014101/1-014101/14. ⟨10.1063/1.3600351⟩
	1 2 3 4 5 6 7 8 9 10 Suivant Dernière	Relevance Author A→Z Author Z→A Title A→Z Title Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante 30 results per page 50 results per page 100 results per page o Export XML-TEI BibTeX EndNote CSV PDF RTF Advanced export... Syndicated feeds RSS ATOM

hal-02475667v1 Journal articles
Jacques Vigué. Some comments on the historical paper by H. Schmidt-Böcking “The Stern-Gerlach experiment re-examined by an experimenter” (EPN 50/3 pp. 15-19)
Europhysics News, EDP Sciences, 2019, 50 (5-6), pp.22 - 23. ⟨10.1051/epn/2019501⟩

hal-02024315v1 Journal articles
Anton Vladyka, Mickael Perrin, Jan Overbeck, Ruben Ferradás, Víctor García-Suárez et al. In-situ formation of one-dimensional coordination polymers in molecular junctions
Nature Communications, Nature Publishing Group, 2019, 10 (1), pp.262. ⟨10.1038/s41467-018-08025-9⟩

hal-00871241v1 Journal articles
Wissam Helal, Stefano Evangelisti, Thierry Leininger, Daniel Maynau. Ab-initio multireference study of an organic mixed-valence Spiro molecular system.
Journal of Computational Chemistry, Wiley, 2009, 30 (1), pp.83-92. ⟨10.1002/jcc.20982⟩

hal-00984437v1 Journal articles
Aurélie Chenel, Etienne Mangaud, Irene Burghardt, Christoph Meier, Michèle Desouter-Lecomte. Exciton dissociation at donor-acceptor heterojunctions: Dynamics using the collective effective mode representation of the spin-boson model
Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.044104. ⟨10.1063/1.4861853⟩

hal-01071980v1 Journal articles
Dayán Hernández, Hélène Bolvin. Magnetic properties of a fourfold degenerate state: Np4+ ion diluted in Cs2ZrCl6 crystal
Journal of Electron Spectroscopy and Related Phenomena, Elsevier, 2014, 194, pp.74-80. ⟨10.1016/j.elspec.2014.03.002⟩

hal-00933155v1 Journal articles
Alberto Hernando, Alberto Beswick, Nadine Halberstadt. Communication: Angular momentum alignment and fluorescence polarization of alkali atoms photodetached from helium nanodroplets
Journal of Chemical Physics, American Institute of Physics, 2013, 139 (22), pp.221102. ⟨10.1063/1.4843235⟩

hal-00843526v1 Journal articles
Aude Simon, Fernand Spiegelman. Water clusters adsorbed on polycyclic aromatic hydrocarbons: Energetics and conformational dynamics
Journal of Chemical Physics, American Institute of Physics, 2013, 138 (19), pp.194309-194323. ⟨10.1063/1.4805015⟩

hal-00840951v1 Journal articles
Ivan Janecek, Silvie Cintavá, Daniel Hrivnák, René Kalus, Michal Fárník et al. Postionization fragmentation of rare-gas trimers revisited with new theoretical approaches.
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (11), pp.114306-114315. ⟨10.1063/1.3224855⟩

hal-01071976v1 Journal articles
Georges Trinquier, Vijay Gopal Chilkuri, Jean-Paul Malrieu. When a single hole aligns several spins: Double exchange in organic systems
Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.204113. ⟨10.1063/1.4878498⟩

hal-01684116v1 Journal articles
I. Panfilova, Nathalie Guihéry, Nicolas Ferré. What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds?
Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (12), pp.6253-6265. ⟨10.1021/acs.jctc.7b00976⟩

hal-01684087v1 Journal articles
Francesco Talotta, Jean-Louis Heully, Fabienne Alary, Isabelle Dixon, Leticia González et al. Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study
Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (12), pp.6120-6130. ⟨10.1021/acs.jctc.7b00982⟩

hal-01121580v1 Journal articles
Michel Caffarel, Emmanuel Giner, Anthony Scemama, Alejandro Ramírez-Solís. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule
Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (12), pp.5286-5296. ⟨10.1021/ct5004252⟩

hal-00868882v1 Journal articles
Antonio Gamboa, Mathias Rapacioli, Fernand Spiegelman. Automatic Differentiation of the Energy within Self-consistent Tight-Binding Methods
Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (9), pp.3900-3907. ⟨10.1021/ct400214b⟩

hal-00995337v1 Journal articles
Avijit Shee, Sangita Sen, Debashis Mukherjee. Exploration of Various Aspects of UGA-SUMRCC: Size Extensivity, Possible Use of Sufficiency Conditions, and an Extension for Direct Determination of Energy Differences
Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (6), pp.2573-2590. ⟨10.1021/ct3011024⟩

hal-00864783v1 Journal articles
Nicolas Suaud, Renaud Ruamps, Nathalie Guihéry, Jean-Paul Malrieu. A Strategy to Determine Appropriate Active Orbitals and Accurate Magnetic Couplings in Organic Magnetic Systems
Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8 (11), pp.4127-4137. ⟨10.1021/ct300577y⟩

hal-00996827v1 Journal articles
Shubhrodeep Pathak, Radovan Bast, Kenneth Ruud. Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals
Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (5), pp.2189-2198. ⟨10.1021/ct3011198⟩

hal-00844617v1 Journal articles
Mathias Rapacioli, Fernand Spiegelman, Anthony Scemama, André Mirtschink. Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
Journal of Chemical Theory and Computation, American Chemical Society, 2011, 7 (1), pp.44-55. ⟨10.1021/ct100412f⟩

hal-02308310v1 Journal articles
Monika Dash, Jonas Feldt, Saverio Moroni, Anthony Scemama, Claudia Filippi. Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (9), pp.4896-4906. ⟨10.1021/acs.jctc.9b00476⟩

hal-01272736v1 Journal articles
Jérôme Cuny, Yu Xie, Chris Pickard, Ali Hassanali. Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation
Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (2), pp.765-773. ⟨10.1021/acs.jctc.5b01006⟩

hal-01873356v1 Journal articles
Monika Dash, Saverio Moroni, Anthony Scemama, Claudia Filippi. Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo
Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (8), pp.4176-4182. ⟨10.1021/acs.jctc.8b00393⟩

hal-00864924v1 Journal articles
Esther Coulaud, Jean-Paul Malrieu, Nathalie Guihéry, Nicolas Ferré. Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations
Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (8), pp.3429-3436. ⟨10.1021/ct400305h⟩

hal-01618720v1 Journal articles
Andrew Atkins, Francesco Talotta, Leon Freitag, Martial Boggio-Pasqua, Leticia González. Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes
Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (9), pp.4123-4145. ⟨10.1021/acs.jctc.7b00379⟩

hal-01149508v1 Journal articles
Nicolas Suaud, Xavier López, Nadia Ben Amor, Nuno A. G. Bandeira, Coen de Graaf et al. Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates
Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (2), pp.550-559. ⟨10.1021/ct5010005⟩

hal-00864773v1 Journal articles
Zahra Tabookht, Xavier López, Coen de Graaf, Nathalie Guihéry, Nicolas Suaud et al. Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations.
Journal of Computational Chemistry, Wiley, 2012, 33 (21), pp.1748-61. ⟨10.1002/jcc.23009⟩

hal-02129595v1 Journal articles
Bastien Belzunces, Sophie Hoyau, Fabienne Bessac. Interaction of Metamitron and Fenhexamid with Ca2+‐ Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study
Journal of Computational Chemistry, Wiley, 2019, 40 (14), pp.1449-1462. ⟨10.1002/jcc.25799⟩

hal-00975832v1 Journal articles
Jean-Paul Malrieu, Nathalie Guihéry, Carmen J Calzado, Celestino Angeli. Bond electron pair: Its relevance and analysis from the quantum chemistry point of view
Journal of Computational Chemistry, Wiley, 2007, 28 (1), pp.35-50. ⟨10.1002/jcc.20546⟩

hal-02140286v1 Journal articles
Nadia Ben Amor, Marie-Catherine Heitz. RASPT2 study of the valence excited states of an iron–porphyrin–carbonyl model complex
Journal of Computational Chemistry, Wiley, 2019, 40 (17), pp.1614-1621. ⟨10.1002/jcc.25819⟩

hal-00873642v1 Journal articles
Carmen Calzado, Antonio Monari, Stefano Evangelisti. Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work
Journal of Computational Chemistry, Wiley, 2011, 32 (2), pp.315-324. ⟨10.1002/jcc.21623⟩

hal-01358981v1 Journal articles
Anthony Scemama, Thomas Applencourt, Emmanuel Giner, Michel Caffarel. Quantum Monte Carlo with very large multideterminant wavefunctions
Journal of Computational Chemistry, Wiley, 2016, 37 (20), pp.1866-1875. ⟨10.1002/jcc.24382⟩

hal-00870759v1 Journal articles
Nadia Ben Amor, Fabienne Bessac, Sophie Hoyau, Daniel Maynau. Direct selected multireference configuration interaction calculations for large systems using localized orbitals
Journal of Chemical Physics, American Institute of Physics, 2011, 135, pp.014101/1-014101/14. ⟨10.1063/1.3600351⟩

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