Publications HAL de la collection LCPQ;LPQ

2015

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, Royal Society of Chemistry, 2015, 17 (22), pp.14375-14382. ⟨10.1039/C4CP05531D⟩
Accès au bibtex
BibTex
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 GarcÍa, Fabienne Alary, Martial Boggio-Pasqua, Isabelle Dixon, Isabelle Malfant, Jean-Louis Heully
article
Inorganic Chemistry, American Chemical Society, 2015, 54 (17), pp.8310-8318. ⟨10.1021/acs.inorgchem.5b00998⟩
Accès au bibtex
BibTex
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, Elsevier, 2015, 1053, pp.2-16. ⟨10.1016/j.comptc.2014.09.028⟩
Accès au texte intégral et bibtex
https://hal.sorbonne-universite.fr/hal-01103884/file/Ayers_2015_Six_questions_on.pdf BibTex
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, American Chemical Society, 2015, 119 (11), pp.2449-2467. ⟨10.1021/jp508533k⟩
Accès au bibtex
BibTex
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, American Chemical Society, 2015, 119 (21), pp.5061-5077. ⟨10.1021/jp507279y⟩
Accès au bibtex
BibTex
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, American Chemical Society, 2015, 119 (21), pp.5207-5217. ⟨10.1021/jp509893r⟩
Accès au bibtex
BibTex
titre
A Quantum Monte Carlo Study of the Reactions of CH with Acrolein
auteur
Srimanta Pakhira, Benjamin Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester
article
Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (18), pp.4214-4223. ⟨10.1021/acs.jpca.5b00919⟩
Accès au bibtex
BibTex
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, American Chemical Society, 2015, 119 (23), pp.6123-6130. ⟨10.1021/acs.jpca.5b00438⟩
Accès au bibtex
BibTex
titre
Kekulé versus Lewis: When Aromaticity Prevents Electron Pairing and Imposes Polyradical Character
auteur
Georges Trinquier, Jean-Paul Malrieu
article
Chemistry - A European Journal, Wiley-VCH Verlag, 2015, 21 (2), pp.814-828. ⟨10.1002/chem.201403952⟩
Accès au bibtex
BibTex
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, Wiley-VCH Verlag, 2015, 21 (2), pp.763-9. ⟨10.1002/chem.201404055⟩
Accès au bibtex
BibTex
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, HINDAWI PUBLISHING CORPORATION, 2015, pp.475890. ⟨10.1155/2015/475890⟩
Accès au bibtex
BibTex
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, Royal Society of Chemistry, 2015, 17 (16), pp.10978-10986. ⟨10.1039/c5cp01094b⟩
Accès au bibtex
BibTex
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, American Physical Society, 2015, 115 (13), pp.137402. ⟨10.1103/PhysRevLett.115.137402⟩
Accès au bibtex
https://arxiv.org/pdf/1503.00333 BibTex
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, American Chemical Society, 2015, 11 (2), pp.550-559. ⟨10.1021/ct5010005⟩
Accès au bibtex
BibTex
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, Royal Society of Chemistry, 2015, 44, pp.19886-19900. ⟨10.1039/C5DT02858B⟩
Accès au bibtex
BibTex
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
Journal of Chemical Physics, American Institute of Physics, 2015, 142 (24), pp.244111. ⟨10.1063/1.4922697⟩
Accès au bibtex
BibTex
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 Dixon, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully
article
Dalton Transactions, Royal Society of Chemistry, 2015, 44 (30), pp.13498-13503. ⟨10.1039/C5DT01214G⟩
Accès au bibtex
BibTex
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
Journal of Chemical Physics, American Institute of Physics, 2015, 142 (4), pp.044115. ⟨10.1063/1.4905528⟩
Accès au texte intégral et bibtex
https://hal.archives-ouvertes.fr/hal-01136398/file/1.4905528%281%29.pdf BibTex
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, Springer Verlag, 2015, 134, pp.29. ⟨10.1007/s00214-015-1625-7⟩
Accès au bibtex
BibTex
titre
The total position-spread tensor: Spin partition
auteur
Muammar El Khatib, Oriana Brea, Edoardo Fertitta, Gian Luigi Bendazzoli, Stefano Evangelisti, Thierry Leininger
article
Journal of Chemical Physics, American Institute of Physics, 2015, 142 (9), pp.094113. ⟨10.1063/1.4913734⟩
Accès au bibtex
BibTex
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, American Chemical Society, 2015, 119 (23), pp.6024-6032. ⟨10.1021/jp5118773⟩
Accès au bibtex
BibTex
titre
Cationic Methylene–Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies
auteur
Mathias Rapacioli, Aude Simon, Charlotte Marshall, Jérôme Cuny, Damian Kokkin, Fernand Spiegelman, Christine Joblin
article
Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (51), pp.12845-12854. ⟨10.1021/acs.jpca.5b09494⟩
Accès au bibtex
BibTex
titre
Reduced density-matrix functional theory: Correlation and spectroscopy
auteur
Stefano Di Sabatino, Arjan Berger, Lucia Reining, Pina Romaniello
article
Journal of Chemical Physics, American Institute of Physics, 2015, 143 (2), pp.024108. ⟨10.1063/1.4926327⟩
Accès au bibtex
https://arxiv.org/pdf/1409.1008 BibTex
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, American Physical Society, 2015, 114, pp.066404. ⟨10.1103/PhysRevLett.114.066404⟩
Accès au bibtex
BibTex
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, Institute of Physics: Open Access Journals, 2015, 17 (9), pp.093045. ⟨10.1088/1367-2630/17/9/093045⟩
Accès au texte intégral et bibtex
https://hal.archives-ouvertes.fr/hal-01222216/file/document.pdf BibTex
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, American Institute of Physics, 2015, 1702, pp.090015. ⟨10.1063/1.4938823⟩
Accès au bibtex
BibTex
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, Taylor & Francis, 2015, 45 (12), pp.277-1377. ⟨10.1080/10643389.2014.955627⟩
Accès au bibtex
BibTex
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, American Chemical Society, 2015, 54 (16), pp.7673--7683. ⟨10.1021/acs.inorgchem.5b00396⟩
Accès au bibtex
BibTex
titre
Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons
auteur
Luiz Oliveira, Jérôme Cuny, Maxime Morinière, Léo Dontot, Aude Simon, Fernand Spiegelman, Mathias Rapacioli
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (26), pp.17079-17089. ⟨10.1039/C5CP02099A⟩
Accès au bibtex
BibTex
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 Gadéa
article
International Journal of Quantum Chemistry, Wiley, 2015, 115 (3), pp.172-186. ⟨10.1002/qua.24813⟩
Accès au bibtex
BibTex
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, Institute of Physics: Open Access Journals, 2015, 17 (4), pp.043005. ⟨10.1088/1367-2630/17/4/043005⟩
Accès au bibtex
BibTex
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 , The Royal Society of Chemistry, 2015, 6 (7), pp.4148-4159. ⟨10.1039/c5sc01029b⟩
Accès au bibtex
BibTex
titre
Combined theoretical and time-resolved photoluminescence investigations of [Mo6Bri8Bra6]2− metal cluster units: evidence of dual emission
auteur
K. Costuas, A. Garreau, A. Bulou, B. Fontaine, Jérôme Cuny, R. Gautier, M. Mortier, Y. Molard, J.-L. Duvail, E. Faulques, Stéphane Cordier
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (43), pp.28574-28585. ⟨10.1039/C5CP03960F⟩
Accès au bibtex
BibTex
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 Campbell, Talal Mallah
article
Chemical Communications, Royal Society of Chemistry, 2015, 51 (92), pp.16475-16478. ⟨10.1039/C5CC07741A⟩
Accès au bibtex
BibTex
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, Wiley-VCH Verlag, 2015, 21 (1), pp.455-467. ⟨10.1002/chem.201404858⟩
Accès au bibtex
BibTex