2015
- titre
- Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2−
- auteur
- Frédéric Gendron, Benjamin Pritchard, Hélène Bolvin, Jochen Autschbach
- article
- Dalton Transactions, 2015, 44, pp.19886-19900. ⟨10.1039/C5DT02858B⟩
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- titre
- Correction: Assessing the exchange coupling in binuclear lanthanide( iii ) complexes and the slow relaxation of the magnetization in the antiferromagnetically coupled Dy 2 derivative
- auteur
- Chun Y Chow, Hélène Bolvin, Victoria E Campbell, Régis Guillot, Jeff W Kampf, Wolfgang Wernsdorfer, Frédéric Gendron, Jochen Autschbach, Vincent L Pecoraro, Talal Mallah
- article
- Chemical Science, 2015, 6 (8), pp.5087-5087. ⟨10.1039/c5sc90037a⟩
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- titre
- Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions
- auteur
- Emmanuel Giner, Anthony Scemama, Michel Caffarel
- article
- The Journal of Chemical Physics, 2015, 142 (4), pp.044115. ⟨10.1063/1.4905528⟩
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- titre
- Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor
- auteur
- Muammar El Khatib, Oriana Brea, Edoardo Fertitta, Gian Luigi Bendazzoli, Stefano Evangelisti, Thierry Leininger, Beate Paulus
- article
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2015, 134, pp.29. ⟨10.1007/s00214-015-1625-7⟩
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- titre
- Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
- auteur
- Nanna Holmgaard List, Joanna Kauczor, Trond Saue, Hans Jørgen Aagaard Jensen, Patrick Norman
- article
- The Journal of Chemical Physics, 2015, 142 (24), pp.244111. ⟨10.1063/1.4922697⟩
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- titre
- Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons
- auteur
- Luiz F. L. Oliveira, Jérôme Cuny, Maxime Morinière, Léo Dontot, Aude Simon, Fernand Spiegelman, Mathias Rapacioli
- article
- Physical Chemistry Chemical Physics, 2015, 17 (26), pp.17079-17089. ⟨10.1039/C5CP02099A⟩
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- titre
- Tuning the Ising-type anisotropy in trigonal bipyramidal Co(II) complexes
- auteur
- Feng Shao, Benjamin Cahier, Nathalie Guihéry, Eric Riviere, Regis Guillot, Anne-Laure Barra, Yanhua Lan, Wolfgang Wernsdorfer, Victoria E. Campbell, Talal Mallah
- article
- Chemical Communications, 2015, 51 (92), pp.16475-16478. ⟨10.1039/C5CC07741A⟩
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- titre
- Theoretical study on ThF+, a prospective system in search of time-reversal violation
- auteur
- Malika Denis, Morten S Nørby, Hans Jørgen Aa Jensen, Andre Severo Pereira Gomes, Malaya K Nayak, Stefan Knecht, Timo Fleig
- article
- New Journal of Physics, 2015, 17 (4), pp.043005. ⟨10.1088/1367-2630/17/4/043005⟩
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- titre
- In Search of a Rational Dressing of Intermediate Effective Hamiltonians
- auteur
- Barthélémy Pradines, Nicolas Suaud, Jean-Paul Malrieu
- article
- Journal of Physical Chemistry A, 2015, 119 (21), pp.5207-5217. ⟨10.1021/jp509893r⟩
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- titre
- Ab initio calculation of the electronic structure of the strontium hydride ion (SrH+)
- auteur
- Héla Habli, Leila Mejrissi, Noureddine Issaoui, Saud Jamil Yaghmour, Brahim Oujia, Florent X. Gadéa
- article
- International Journal of Quantum Chemistry, 2015, 115 (3), pp.172-186. ⟨10.1002/qua.24813⟩
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- titre
- Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H2X (X = O, S, Se, Te, Po)
- auteur
- Roberto Di Remigio, Radovan Bast, Luca Frediani, Trond Saue
- article
- Journal of Physical Chemistry A, 2015, 119 (21), pp.5061-5077. ⟨10.1021/jp507279y⟩
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- titre
- The total position-spread tensor: Spin partition
- auteur
- Muammar El Khatib, Oriana Brea, Edoardo Fertitta, Gian Luigi Bendazzoli, Stefano Evangelisti, Thierry Leininger
- article
- The Journal of Chemical Physics, 2015, 142 (9), pp.094113. ⟨10.1063/1.4913734⟩
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- titre
- Rationalization and Design of Enhanced Photoinduced Cycloreversion in Photochromic Dimethyldihydropyrenes by Theoretical Calculations
- auteur
- Martial Boggio-Pasqua, Marco Garavelli
- article
- Journal of Physical Chemistry A, 2015, 119 (23), pp.6024-6032. ⟨10.1021/jp5118773⟩
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- titre
- Assessing the exchange coupling in binuclear lanthanide(III) complexes and the slow relaxation of the magnetization in the antiferromagnetically coupled Dy2 derivative
- auteur
- Chun Y. Chow, Hélène Bolvin, Victoria E. Campbell, Régis Guillot, Jeff W. Kampf, Wolfgang Wernsdorfer, Frédéric Gendron, Jochen Autschbach, Vincent L. Pecoraro, Talal Mallah
- article
- Chemical Science, 2015, 6 (7), pp.4148-4159. ⟨10.1039/c5sc01029b⟩
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- titre
- A Multi-Addressable Switch Based on the Dimethyldihydropyrene Photochrome with Remarkable Proton-Triggered Photo-opening Efficiency
- auteur
- Diego Roldan, Saioa Cobo, Frédéric Lafolet, Neus Vilà, Constance Bochot, Christophe Bucher, Eric Saint-Aman, Martial Boggio-Pasqua, Marco Garavelli, Guy Royal
- article
- Chemistry - A European Journal, 2015, 21 (1), pp.455-467. ⟨10.1002/chem.201404858⟩
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- titre
- Electrically switchable magnetic molecules: inducing a magnetic coupling by means of an external electric field in a mixed-valence polyoxovanadate cluster.
- auteur
- Salvador Cardona-Serra, Juan M Clemente-Juan, Eugenio Coronado, Alejandro Gaita-Ariño, Nicolas Suaud, Ondrej Svoboda, Roland Bastardis, Nathalie Guihéry, Juan J Palacios
- article
- Chemistry - A European Journal, 2015, 21 (2), pp.763-9. ⟨10.1002/chem.201404055⟩
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- titre
- Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4]2+ by DFT and TDDFT
- auteur
- Juan Sanz Garcia, Fabienne Alary, Martial Boggio-Pasqua, Isabelle M. Dixon, Isabelle Malfant, Jean-Louis Heully
- article
- Inorganic Chemistry, 2015, 54 (17), pp.8310-8318. ⟨10.1021/acs.inorgchem.5b00998⟩
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- titre
- Six questions on topology in theoretical chemistry
- auteur
- Paul L. Ayers, Russell J Boyd, Patrick Bultinck, Michel Caffarel, Ramon Carbó-Dorca, Mauro Causá, Jerzy Cioslowski, Julia Contreras-Garcia, David L Cooper, Philip Coppens, Carlo Gatti, Simon Grabowsky, Paolo Lazzeretti, Piero Macchi, Ángel Martín Pendás, Paul La Popelier, Klaus Ruedenberg, Henry Rzepa, Andreas Savin, Alexander Sax, Wh Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Vladimir Tsirelson
- article
- Computational and Theoretical Chemistry, 2015, 1053, pp.2-16. ⟨10.1016/j.comptc.2014.09.028⟩
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- titre
- Synergy and destructive interferences between local magnetic anisotropies in binuclear complexes
- auteur
- Nathalie Guihéry, Renaud Ruamps, Rémi Maurice, Coen de Graaf
- article
- AIP Conference Proceedings, 2015, 1702, pp.090015. ⟨10.1063/1.4938823⟩
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- titre
- Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates
- auteur
- Nicolas Suaud, Xavier López, Nadia Ben Amor, Nuno A. G. Bandeira, Coen de Graaf, Josep M. Poblet
- article
- Journal of Chemical Theory and Computation, 2015, 11 (2), pp.550-559. ⟨10.1021/ct5010005⟩
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- titre
- Water Clusters in an Argon Matrix: Infrared Spectra from Molecular Dynamics Simulations with a Self-Consistent Charge Density Functional-Based Tight Binding/Force-Field Potential
- auteur
- Aude Simon, Christophe Iftner, Joëlle Mascetti, Fernand Spiegelman
- article
- Journal of Physical Chemistry A, 2015, 119 (11), pp.2449-2467. ⟨10.1021/jp508533k⟩
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- titre
- Kekulé versus Lewis: When Aromaticity Prevents Electron Pairing and Imposes Polyradical Character
- auteur
- Georges Trinquier, Jean-Paul Malrieu
- article
- Chemistry - A European Journal, 2015, 21 (2), pp.814-828. ⟨10.1002/chem.201403952⟩
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- titre
- Reduced density-matrix functional theory: Correlation and spectroscopy
- auteur
- Stefano Di Sabatino, Arjan Berger, Lucia Reining, Pina Romaniello
- article
- The Journal of Chemical Physics, 2015, 143 (2), pp.024108. ⟨10.1063/1.4926327⟩
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- titre
- Cationic Methylene–Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies
- auteur
- Mathias Rapacioli, Aude Simon, Charlotte C.M. Marshall, Jérôme Cuny, Damian Kokkin, Fernand Spiegelman, Christine Joblin
- article
- Journal of Physical Chemistry A, 2015, 119 (51), pp.12845-12854. ⟨10.1021/acs.jpca.5b09494⟩
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- titre
- A Quantum Monte Carlo Study of the Reactions of CH with Acrolein
- auteur
- Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester
- article
- Journal of Physical Chemistry A, 2015, 119 (18), pp.4214-4223. ⟨10.1021/acs.jpca.5b00919⟩
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- titre
- Combined theoretical and time-resolved photoluminescence investigations of [Mo6Bri8Bra6]2− metal cluster units: evidence of dual emission
- auteur
- K. Costuas, A. Garreau, Alain Bulou, B. Fontaine, Jérôme Cuny, R. Gautier, M. Mortier, Y. Molard, J.-L. Duvail, E. Faulques, Stéphane Cordier
- article
- Physical Chemistry Chemical Physics, 2015, 17 (43), pp.28574-28585. ⟨10.1039/C5CP03960F⟩
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- titre
- Evaluation of 95Mo Nuclear Shielding and Chemical Shift of [Mo6X14]2- Clusters in the Liquid Phase
- auteur
- Thi Thuong Nguyen, Julie Jung, Xavier Trivelli, Julien Trébosc, Stéphane Cordier, Yann Molard, Laurent Le Polles, Chris J. Pickard, Jérôme Cuny, Régis Gautier
- article
- Inorganic Chemistry, 2015, 54 (16), pp.7673--7683. ⟨10.1021/acs.inorgchem.5b00396⟩
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- titre
- A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers
- auteur
- Avijit Shee, Stefan Knecht, Trond Saue
- article
- Physical Chemistry Chemical Physics, 2015, 17 (16), pp.10978-10986. ⟨10.1039/c5cp01094b⟩
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- titre
- Reversing the relative 3MLCT–3MC order in Fe(II) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe(II) complexes
- auteur
- Isabelle M. Dixon, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully
- article
- Dalton Transactions, 2015, 44 (30), pp.13498-13503. ⟨10.1039/C5DT01214G⟩
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- titre
- The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation
- auteur
- Vijay Gopal Chilkuri, Stefano Evangelisti, Thierry Leininger, Antonio Monari
- article
- Advances in Condensed Matter Physics, 2015, pp.475890. ⟨10.1155/2015/475890⟩
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- titre
- Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review
- auteur
- Laure Mamy, Dominique Patureau, Enrique Barriuso, Carole Bedos, Fabienne Bessac, Xavier Louchart, Fabrice Martin-Laurent, Cecile Miege, Pierre Benoit
- article
- Critical Reviews in Environmental Science and Technology, 2015, 45 (12), pp.277-1377. ⟨10.1080/10643389.2014.955627⟩
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- titre
- Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations
- auteur
- Nicolas Ferré, Nathalie Guihéry, Jean-Paul Malrieu
- article
- Physical Chemistry Chemical Physics, 2015, 17 (22), pp.14375-14382. ⟨10.1039/C4CP05531D⟩
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- titre
- Gauge-Invariant Calculation of Static and Dynamical Magnetic Properties from the Current Density
- auteur
- Nathaniel Raimbault, Paul L. de Boeij, Pina Romaniello, Arjan Berger
- article
- Physical Review Letters, 2015, 114, pp.066404. ⟨10.1103/PhysRevLett.114.066404⟩
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- titre
- Electronic Spectroscopy of [FePAH]+ Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6]+
- auteur
- Mathieu Lanza, Aude Simon, Nadia Ben Amor
- article
- Journal of Physical Chemistry A, 2015, 119 (23), pp.6123-6130. ⟨10.1021/acs.jpca.5b00438⟩
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- titre
- Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional
- auteur
- Arjan Berger
- article
- Physical Review Letters, 2015, 115 (13), pp.137402. ⟨10.1103/PhysRevLett.115.137402⟩
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- titre
- Unphysical and physical solutions in many-body theories: from weak to strong correlation
- auteur
- Adrian Stan, Pina Romaniello, Santiago Rigamonti, Lucia Reining, Arjan Berger
- article
- New Journal of Physics, 2015, 17 (9), pp.093045. ⟨10.1088/1367-2630/17/9/093045⟩
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