Publications HAL de la collection LCPQ;LPQ
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Criteria : Publication year >= "2003" to "2022", Publication type : "Journal articles", Collection(s) : "LCPQ;LPQ"
Number of occurrences founded : 893.

titre
Collisional effects in the blue wing of the Balmer-alpha line
auteur
N. F Allard, Fernand Spiegelman, J. F Kielkopf, S. Bourdreux
article
Astronomy and Astrophysics - A&A, 2022, 657, pp.A121. ⟨10.1051/0004-6361/202141461⟩
titre
New study of the line profiles of sodium perturbed by H 2
auteur
Nicole F. Allard, Fernand Spiegelman, Thierry Leininger, P. Molliere
article
Astronomy and Astrophysics - A&A, 2019, 628 (A120), pp.8. ⟨10.1051/0004-6361/201935593⟩
titre
Theoretical design of high-spin polycyclic hydrocarbons.
auteur
Georges Trinquier, Nicolas Suaud, Jean-Paul Malrieu
article
Chemistry - A European Journal, 2010, 16 (29), pp.8762-72. ⟨10.1002/chem.201000044⟩
titre
Interplay between Local Anisotropies in Binuclear Complexes
auteur
Renaud Ruamps, Rémi Maurice, Coen de Graaf, Nathalie Guihéry
article
Inorganic Chemistry, 2014, 53, pp.4508-4516. ⟨10.1021/ic500180k⟩
titre
A non-linear dissipative model of magnetism
auteur
Philippe Durand, Ivana Paidarová
article
EPL - Europhysics Letters, 2010, 89 (6), 67004_p1-67004_p5. ⟨10.1209/0295-5075/89/67004⟩
titre
Electronic description using both localized and delocalized orbitals: application to a transition metal system
auteur
Nicolas Suaud, Gustavo Pastor, Stefano Evangelisti, Daniel Maynau
article
Chemical Physics Letters, 2003, 378, pp.503-508. ⟨10.1016/J.CPLETT.2003.07.011⟩
titre
Mixed-valence polyoxometalates: spin-coupling and electron distribution in the decawolframate anion reduced by two electrons.
auteur
Juan M. Clemente-Juan, Eugenio Coronado, Alejandro Gaita-Ariño, Nicolas Suaud
article
Journal of Physical Chemistry A, 2007, 111 (39), pp.9969-77. ⟨10.1021/jp073433y⟩
titre
Ab initio study of spectroscopic properties of the calcium hydride molecular ion
auteur
Héla Habli, Houcine Ghalla, Brahim Oujia, Florent X. Gadéa
article
The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2011, 64 (1), pp.5-19. ⟨10.1140/epjd/e2011-10689-y⟩
titre
Analysis of the He(33s)-(23P) line profile obtained in dense helium plasma
auteur
Nicole F. Allard, Benjamin Deguilhem, Florent X. Gadéa, Nelly Bonifaci, André Denat
article
EPL - Europhysics Letters, 2009, 88 (5), pp.53002. ⟨10.1209/0295-5075/88/53002⟩
titre
Photodissociation dynamics of trimethyltin iodide
auteur
Nadia Ben Amor, D. Ambrosek, C. Daniel, R. Marquardt
article
Chemical Physics, 2007, 338 (2-3), pp.81-89. ⟨10.1016/j.chemphys.2007.05.029⟩
titre
Onset of crystalline order in oxygen clusters
auteur
Florent Calvo, G. Torchet
article
Journal of Crystal Growth, 2007, 299 (2), pp.374-385. ⟨10.1016/j.jcrysgro.2006.10.268⟩
titre
FORTRAN interface for code interoperability in quantum chemistry: The Q5Cost library
auteur
Stefano Borini, Antonio Monari, E. Rossi, A. Tajti, Celestino Angeli, Gian L. Bendazzoli, R. Cimiraglia, A. Emerson, Stefano Evangelisti, Daniel Maynau, J. Sanchez-Marin, P. G. Szalay
article
Journal of Chemical Information and Modeling, 2007, 47 (3), pp.1271-1277. ⟨10.1021/ci7000567⟩
titre
Electric dipoles and susceptibilities of alkali clusters/fullerene complexes: Experiments and simulations
auteur
Franck Rabilloud, R. Antoine, M. Broyer, I. Compagnon, Philippe Dugourd, D. Rayane, Florent Calvo, Fernand Spiegelman
article
Journal of Physical Chemistry C, 2007, 111 (48), pp.17795-17803. ⟨10.1021/jp071126m⟩
titre
Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture
auteur
Nathalie Guihéry, Vincent Robert, Frank Neese
article
Journal of Physical Chemistry A, 2008, 112 (50), pp.12975-12979. ⟨10.1021/jp803313x⟩
titre
Collisional effects in the blue wing of Lyman-α
auteur
Fernand Spiegelman, N. F. Allard, J. F. Kielkopf
article
Astronomy and Astrophysics - A&A, 2021, 651, pp.A51. ⟨10.1051/0004-6361/202140681⟩
titre
Theoretical Evaluation of the Substrate-Assisted Catalysis Mechanism for the Hydrolysis of Phosphate Monoester Dianions
auteur
Nathalie Tarrat, Manuel Ruiz-Lopez, Jean-Claude Barthelat, Alain Vigroux
article
Chemistry - A European Journal, 2007, 13 (13), pp.3617-3629. ⟨10.1002/chem.200601458⟩
titre
Understanding Sterol-Membrane Interactions, Part II: Complete 1 H and 13 C Assignments by Solid-State NMR Spectroscopy and Determination of the Hydrogen-Bonding Partners of Cholesterol in a Lipid Bilayer
auteur
Olivier Soubias, Franck Jolibois, Valérie Réat, Alain Milon
article
Chemistry - A European Journal, 2004, 10 (23), pp.6005-6014. ⟨10.1002/chem.200400246⟩
titre
Double excitation energies from quantum Monte Carlo using state-specific energy optimization
auteur
Stuart Shepard, Ramón Panadés-Barrueta, Saverio Moroni, Anthony Scemama, Claudia Filippi
article
Journal of Chemical Theory and Computation, 2022, 18 (11), pp.6722-6731. ⟨10.1021/acs.jctc.2c00769⟩
titre
Monitoring enzyme-catalyzed production of glucosamine-6P by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry: a new enzymatic assay for glucosamine-6P synthase
auteur
Ludovic Maillard, Vincent Guérineau, Marie-Ange Badet-Denisot, Bernard Badet, Olivier Laprévote, Philippe Durand
article
Rapid Communications in Mass Spectrometry, 2006, 20 (4), pp.666-672. ⟨10.1002/rcm.2361⟩
titre
Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them
auteur
Antoine Marie, Hugh G A Burton, Pierre-Francois Loos
article
Journal of Physics: Condensed Matter, 2021, 33 (28), pp.283001. ⟨10.1088/1361-648X/abe795⟩
titre
Photoemission Spectra from the Extended Koopman’s Theorem, Revisited
auteur
Stefano Di Sabatino, Jaakko Koskelo, Julien Prodhon, Arjan Berger, Michel Caffarel, Pina Romaniello
article
Frontiers in Chemistry, 2021, 9, pp.746735. ⟨10.3389/fchem.2021.746735⟩
titre
Magnetization Density Distribution of Sr 2 IrO 4 : Deviation from a Local jeff = 1 / 2 Picture
auteur
Jaehong Jeong, Benjamin Lenz, Arsen Gukasov, Xavier Fabrèges, Andrew Sazonov, Vladimir Hutanu, Alex Louat, Dalila Bounoua, Cyril Martins, Silke Biermann, Véronique Brouet, Yvan Sidis, Philippe Bourges
article
Physical Review Letters, 2020, 125 (9), pp.097202. ⟨10.1103/PhysRevLett.125.097202⟩
titre
The role of the synthetic chromophore of GFP in generating polymorphism-dependent on/off photoluminescence
auteur
Chantal Carayon, Christiane André-Barrès, Nadine Leygue, Nathalie Merceron-Saffon, Martial Boggio-Pasqua, Suzanne Fery-Forgues
article
Dyes and Pigments, 2021, 187, pp.109119. ⟨10.1016/j.dyepig.2020.109119⟩
titre
How to create giant Dzyaloshinskii–Moriya interactions? Analytical derivation and ab initio calculations on model dicopper(II) complexes
auteur
Mohammed-Amine Bouammali, Nicolas Suaud, Cyril Martins, Rémi Maurice, Nathalie Guihéry
article
J.Chem.Phys., 2021, 154 (13), pp.134301. ⟨10.1063/5.0045569⟩
titre
Impact of Metals on (Star)Dust Chemistry: A Laboratory Astrophysics Approach
auteur
Rémi Bérard, Kremena Makasheva, Karine Demyk, Aude Simon, Dianailys Nunez-Reyes, Fabrizio Mastrorocco, Hassan Sabbah, Christine Joblin
article
Frontiers in Astronomy and Space Sciences, 2021, 8, pp.654879. ⟨10.3389/fspas.2021.654879⟩
titre
Probing Chirality across the Electromagnetic Spectrum with the Full Semi-classical Light--Matter Interaction
auteur
Martin van Horn, Trond Saue, Nanna List
article
Journal of Chemical Physics, 2022, 156 (5), pp.054113. ⟨10.1063/5.0077502⟩
titre
Excited States of Bromopyrimidines Probed by VUV Photoabsorption Spectroscopy and Theoretical Calculations
auteur
Mónica Mendes, Fábris Kossoski, Ana I. Lozano, João Pereira-Da-Silva, Rodrigo Rodrigues, João Ameixa, Nykola C. Jones, Søren Vrønning Hoffmann, Filipe Ferreira da Silva
article
International Journal of Molecular Sciences, 2021, 22 (12), pp.6460. ⟨10.3390/ijms22126460⟩
titre
Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments
auteur
Rudraditya Sarkar, Martial Boggio-Pasqua, Pierre-Francois Loos, Denis Jacquemin
article
Journal of Chemical Theory and Computation, 2021, 17 (2), pp.1117-1132. ⟨10.1021/acs.jctc.0c01228⟩
titre
Variational coupled cluster for ground and excited states
auteur
Antoine Marie, Fábris Kossoski, Pierre-Francois Loos
article
Journal of Chemical Physics, 2021, 155 (10), pp.104105. ⟨10.1063/5.0060698⟩
titre
Extraction of giant Dzyaloshinskii–Moriya interaction from ab initio calculations: First-order spin–orbit coupling model and methodological study
auteur
Mohammed-Amine Bouammali, Nicolas Suaud, Rémi Maurice, Nathalie Guihéry
article
J.Chem.Phys., 2021, 155 (16), pp.164305. ⟨10.1063/5.0065213⟩
titre
Electronic Resonances and Gap Stabilization of Higher Acenes on a Gold Surface
auteur
Justus Krüger, Frank Eisenhut, Dmitry Skidin, Thomas Lehmann, Dmitry A. Ryndyk, Gianaurelio Cuniberti, Fatima Garcia, José M. Alonso, Enrique Guitián, Dolores Pérez, Diego Peña, Georges Trinquier, Jean-Paul Malrieu, Francesca Moresco, Christian Joachim
article
ACS Nano, 2018, 12 (8), pp.8506-8511. ⟨10.1021/acsnano.8b04046⟩
titre
Multistep Photochemical Reactions of Polypyridine-Based Ruthenium Nitrosyl Complexes in Dimethylsulfoxide
auteur
Nataliia Marchenko, Pascal G. Lacroix, Valerii Bukhanko, Marine Tassé, Carine Guyard-Duhayon, Martial Boggio-Pasqua, Isabelle Malfant
article
Molecules, 2020, 25 (9), pp.2205. ⟨10.3390/molecules25092205⟩
titre
Spherical aromaticity and electron delocalization in C8 and B4N4 cubic systems
auteur
Buse Chaglayan, Ahmad W. Huran, Nadia Ben Amor, Véronique Brumas, Stefano Evangelisti, Thierry Leininger
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2019, 138 (1), pp.5. ⟨10.1007/s00214-018-2387-9⟩
titre
Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism
auteur
Thibaut Térencio, Roland Bastardis, Nicolas Suaud, Daniel Maynau, Jacques Bonvoisin, Jean-Paul Malrieu, C. J. Calzado, Nathalie Guihéry
article
Physical Chemistry Chemical Physics, 2011, 13 (26), pp.12314-12320. ⟨10.1039/c1cp20179d⟩
titre
Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals
auteur
Pierre-Francois Loos, Anthony Scemama, Martial Boggio-Pasqua, Denis Jacquemin
article
Journal of Chemical Theory and Computation, 2020, 16 (6), pp.3720-3736. ⟨10.1021/acs.jctc.0c00227⟩
titre
Exact two-component Hamiltonians for relativistic quantum chemistry
auteur
Stefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen, Trond Saue
article
Journal of Chemical Physics, 2022, 157 (11), pp.114106. ⟨10.1063/5.0095112⟩
titre
Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation
auteur
Aude Simon, J.A. Noble, Guillaume Rouaut, Audrey Moudens, C. Aupetit, Christophe Iftner, Joëlle Mascetti
article
Physical Chemistry Chemical Physics, 2017, 19 (12), pp.8516-8529. ⟨10.1039/C6CP08559H⟩
titre
4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
auteur
Ayaki Sunaga, Maen Salman, Trond Saue
article
Journal of Chemical Physics, 2022, 157 (16), pp.164101. ⟨10.1063/5.0116140⟩
titre
Photoinduced Ligand Exchange Dynamics of a Polypyridyl Ruthenium Complex in Aqueous Solution
auteur
Isabelle M. Dixon, Sylvestre Bonnet, Fabienne Alary, Jérôme Cuny
article
Journal of Physical Chemistry Letters, 2021, 12 (30), pp.7278-7284. ⟨10.1021/acs.jpclett.1c01424⟩
titre
Processus physico-chimiques induits par les rayonnements ionisants dans le milieu interstellaire. L'exemple des molécules carbonées de grande taille.
auteur
Aude Simon, Emmanuel Dartois, Fernand Spiegelman
article
L'Actualité Chimique, 2021, La chimie sous rayonnement, 460-461, pp.34-41
titre
Merging Grubbs second-generation catalyst with photocatalysis enables Z-selective metathesis of olefins: scope, limitations, and mechanism
auteur
Saïf Eddine Chérif, Avisek Ghosh, Saloua Chelli, Isabelle M Dixon, Jamil Kraiem, Sami Lakhdar
article
Chemical Science, 2022, 13, pp.12065 - 12070. ⟨10.1039/d2sc03961c⟩
titre
Qualitative Views on the Polyradical Character of Long Acenes
auteur
Georges Trinquier, Grégoire David, Jean-Paul Malrieu
article
Journal of Physical Chemistry A, 2018, 122 (34), pp.6926-6933. ⟨10.1021/acs.jpca.8b03344⟩
titre
A recipe for geometry optimization of diradicalar singlet states from broken-symmetry calculations.
auteur
Jean-Paul Malrieu, Georges Trinquier
article
Journal of Physical Chemistry A, 2012, 116 (31), pp.8226-37. ⟨10.1021/jp303825x⟩
titre
On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu).
auteur
Marco Verdicchio, Stefano Evangelisti, Thierry Leininger, Antonio Monari
article
Journal of Chemical Physics, 2012, 136 (9), pp.094301-094307. ⟨10.1063/1.3687907⟩
titre
A theoretical study of closed polyacene structures.
auteur
Muammar El Khatib, Stefano Evangelisti, Thierry Leininger, Gian L. Bendazzoli
article
Physical Chemistry Chemical Physics, 2012, 14 (45), pp.15666-76. ⟨10.1039/c2cp42144e⟩
titre
Theoretical Study of BeN Linear Chains: Optimized Geometries and Harmonic Frequencies
auteur
Antonio Monari, Gian Luigi Bendazzoli, Stefano Evangelisti
article
Journal of Chemical Theory and Computation, 2009, 5 (5), pp.1266-1273. ⟨10.1021/ct9001027⟩
titre
The localization tensor for the H2 molecule: Closed formulae for the Heitler-London and related wavefunctions and comparison with full configuration interaction
auteur
Celestino Angeli, Gian Luigi Bendazzoli, Stefano Evangelisti
article
Journal of Chemical Physics, 2013, 138 (5), pp.054314/1-054314/9. ⟨10.1063/1.4789493⟩
titre
Contribution of the density-functional-based tight binding scheme to the description of water clusters: methods, applications and extension to bulk systems
auteur
Aude Simon, Mathias Rapacioli, Eric Michoulier, Linjie Zheng, Kseniia Korchagina, Jérôme Cuny
article
Molecular Simulation, 2019, 45 (4-5), pp.249-268. ⟨10.1080/08927022.2018.1554903⟩
titre
Four-Component Relativistic Coupled Cluster and Configuration Interaction Calculations on the Ground and Excited States of the RbYb Molecule
auteur
Lasse K. Sorensen, Stefan Knecht, Timo Fleig, Christel M. Marian
article
Journal of Physical Chemistry A, 2009, 113 (45), pp.12607-12614. ⟨10.1021/jp904914m⟩
titre
Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets
auteur
Lei Lei, Yuzhong Yao, Jie Zhang, Dale Tronrud, Wei Kong, Chengzhu Zhang, Lan Xue, Léo Dontot, Mathias Rapacioli
article
Journal of Physical Chemistry Letters, 2020, 11 (3), pp.724-729. ⟨10.1021/acs.jpclett.9b03603⟩
titre
Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases
auteur
Mathias Rapacioli, Fernand Spiegelman, Nathalie Tarrat
article
Physical Chemistry Chemical Physics, 2019, 21 (45), pp.24857-24866. ⟨10.1039/C9CP03897C⟩
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⟩
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, 2015, 142 (24), pp.244111. ⟨10.1063/1.4922697⟩
titre
Distributed Gaussian orbitals for the description of electrons in an external potential
auteur
Léa Brooke, Alejandro Diaz-Marquez, Stefano Evangelisti, Thierry Leininger, Pierre-François Loos, Nicolas Suaud, J. Berger
article
Journal of Molecular Modeling, 2018, 24 (8), pp.216. ⟨10.1007/s00894-018-3749-x⟩
titre
Theoretical 0–0 Energies with Chemical Accuracy
auteur
Pierre-Francois Loos, Nicolas Galland, Denis Jacquemin
article
Journal of Physical Chemistry Letters, 2018, 9 (16), pp.4646 - 4651. ⟨10.1021/acs.jpclett.8b02058⟩
titre
Electron correlation within the relativistic no-pair approximation
auteur
Adel Almoukhalalati, Stefan Knecht, Hans Jørgen Aagaard Jensen, Kenneth G. Dyall, Trond Saue
article
Journal of Chemical Physics, 2016, 145 (7), pp.074104. ⟨10.1063/1.4959452⟩
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, 2015, 142 (4), pp.044115. ⟨10.1063/1.4905528⟩
titre
Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids
auteur
Fionn D. Malone, Anouar Benali, Miguel A. Morales, Michel Caffarel, Paul R. C. Kent, Luke Shulenburger
article
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2020, 102 (16), pp.161104. ⟨10.1103/PhysRevB.102.161104⟩
titre
Multiscale Dynamics of Cluster Fragmentation
auteur
Florent Calvo, David Bonhommeau, Pascal Parneix
article
Physical Review Letters, 2007, 99 (8), pp.083401. ⟨10.1103/PhysRevLett.99.083401⟩
titre
Accurate optical spectra of solids from pure time-dependent density-functional theory
auteur
Sarah Cavo, Arjan Berger, Pina Romaniello
article
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2020, 101 (11), pp.115109. ⟨10.1103/PhysRevB.101.115109⟩
titre
Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory
auteur
Nanna Holmgaard List, Timothé R.L. Melin, Martin van Horn, Trond Saue
article
Journal of Chemical Physics, 2020, 152 (18), pp.184110. ⟨10.1063/5.0003103⟩
titre
Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies
auteur
Aude Simon, Mathias Rapacioli, Guillaume Rouaut, Georges Trinquier, Florent X. Gadéa
article
Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences (1934–1990), 2017, 375 (2092), pp.20160195. ⟨10.1098/rsta.2016.0195⟩
titre
Fragmentation of KrN+ clusters after electron impact ionization. Short-time dynamics simulations and approximate multi-scale treatment
auteur
Ivan Janecek, Pavel Naar, Martin Stachoň, Florent X. Gadéa, René Kalus
article
Physical Chemistry Chemical Physics, 2017, 19 (4), pp. 2599 to 3416. ⟨10.1039/C6CP07479K⟩
titre
Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study
auteur
Jérôme Cuny, Kseniia Korchagina, Chemseddine Menakbi, Tzonka Mineva
article
Journal of Molecular Modeling, 2017, 23 (72), ⟨10.1007/s00894-017-3265-4⟩
titre
Unimolecular reaction energies for polycyclic aromatic hydrocarbon ions
auteur
Brandi West, Rodriguez C. Sarah, Alicia Sit, Sabria Mohamad, Bethany Lowe, Christine Joblin, Andras Bodi, Paul M Mayer
article
Physical Chemistry Chemical Physics, 2018, 20 (10), pp.7195-7205. ⟨10.1039/C7CP07369K⟩
titre
Photoemission spectra from reduced density matrices: The band gap in strongly correlated systems
auteur
Stefano Di Sabatino, Arjan Berger, Lucia Reining, Pina Romaniello
article
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2016, 94, pp.155141. ⟨10.1103/PhysRevB.94.155141⟩
titre
Exchange functionals based on finite uniform electron gases
auteur
Pierre-François Loos
article
Journal of Chemical Physics, 2017, 146 (11), pp.114108. ⟨10.1063/1.4978409⟩
titre
Evidence for a non-Rydberg molecular doubly excited state of Ca2
auteur
M.-A. Gaveau, J.-M. Mestdagh, Thomas Bouissou, Gérard Durand, Marie-Catherine Heitz, Fernand Spiegelman
article
Chemical Physics Letters, 2009, 467 (4-6), pp.260-264. ⟨10.1016/j.cplett.2008.11.058⟩
titre
A roaming wavepacket in the dynamics of electronically excited 2-hydroxypyridine.
auteur
L. Poisson, Dhananjay Nandi, Benoît Soep, Majdi Hochlaf, Martial Boggio-Pasqua, Jean-Michel Mestdagh
article
Physical Chemistry Chemical Physics, 2014, 16 (2), pp.581-7. ⟨10.1039/c3cp52923a⟩
titre
Octahedral Hexachloro Environment of Dy3+ with Slow Magnetic Relaxation and Luminescent Properties
auteur
Nesrine Benamara, Mayoro Diop, Cedric Leuvrey, Marc Lenertz, Pierre Gilliot, Mathieu Gallart, Hélène Bolvin, Fatima Setifi, Guillaume Rogez, Pierre Rabu, Émilie Delahaye
article
European Journal of Inorganic Chemistry, 2021, 22, pp.2099-2107. ⟨10.1002/ejic.202100143⟩
titre
Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk
auteur
Luiz F.L. Oliveira, Nathalie Tarrat, Jérôme Cuny, Joseph Morillo, Didier Lemoine, Fernand Spiegelman, Mathias Rapacioli
article
Journal of Physical Chemistry A, 2016, 120 (42), pp.8469-8483. ⟨10.1021/acs.jpca.6b09292⟩
titre
Variations of the Hartree-Fock fractional-spin error for one electron
auteur
Hugh G. A. Burton, Clotilde Marut, Timothy J Daas, Paola Gori-Giorgi, Pierre-Francois Loos
article
Journal of Chemical Physics, 2021, 155 (4), pp.054107. ⟨10.1063/5.0056968⟩
titre
Weight Dependence of Local Exchange-Correlation Functionals in Ensemble Density-Functional Theory: Double Excitations in Two-Electron Systems
auteur
Clotilde Marut, Bruno Senjean, Emmanuel Fromager, Pierre-François Loos
article
Faraday Discussions, 2020, 224, pp.402-423. ⟨10.1039/D0FD00059K⟩
titre
Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations.
auteur
Martial Boggio-Pasqua, Carl F. Burmeister, Michael A. Robb, Gerrit Groenhof
article
Physical Chemistry Chemical Physics, 2012, 14 (22), pp.7912-28. ⟨10.1039/c2cp23628a⟩
titre
What can we do with an effective group potential?
auteur
Yannick Carissan, Fabienne Bessac, Fabienne Alary, Jean-Louis Heully, Romuald Poteau
article
International Journal of Quantum Chemistry, 2006, 106 (3), pp.727 - 733. ⟨10.1002/qua.20837⟩
titre
Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods.
auteur
Jean-Baptiste Rota, Stefan Knecht, Timo Fleig, Dmitry Ganyushin, Trond Saue, Frank Neese, Hélène Bolvin
article
Journal of Chemical Physics, 2011, 135 (11), pp.114106. ⟨10.1063/1.3636084⟩
titre
Full-Configuration-Interaction Calculation on Be_3
auteur
Stefano Evangelisti, J.-M. Junquera-Hernandez, J. Sanchez-Marin, G.L. Bendazzoli
article
Journal of Physical Chemistry A, 2004, 120, pp.8405
titre
Kinetic approach to the cluster liquid-gas transition
auteur
Florent Calvo
article
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Synthesis of a Negative Photochrome with High Switching Quantum Yields and Capable of Singlet‐Oxygen Production and Storage
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Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects
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Potential energy curves determination and relative properties of NaSr+ molecular ion for the ground and several excited states
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Complex adiabatic connection: A hidden non-Hermitian path from ground to excited states
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Unphysical and physical solutions in many-body theories: from weak to strong correlation
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Quantum Monte Carlo with very large multideterminant wavefunctions
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Simulations in Chemistry: The Quantum Monte Carlo Methods
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Michel Caffarel, Anthony Scemama
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HPC Magazine, 2013
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Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
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Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations
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Improved Monte Carlo estimators for the one-body density.
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Self-consistent Dyson equation and self-energy functionals: An analysis and illustration on the example of the Hubbard atom
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Diatomics-in-Molecules Modeling of Many-Body Effects on the Structure and Thermodynamics of Mercury Clusters
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Unphysical Discontinuities in GW Methods
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Charge transfer ionic character illustration for strontium hydride ion through a diabatic investigation
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International Journal of Quantum Chemistry, 2018, 118 (18), pp.e25680. ⟨10.1002/qua.25680⟩
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Theoretical investigation of the electronic properties of alkali atoms interacting with helium rare gas using a pseudopotential approach
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Ab initio transport coefficients of Ar+ ions in Ar for cold plasma jet modeling
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Transport and dissociation of neon dimer cations in neon gas: a joint dynamical and Monte Carlo modeling
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Restoring the size consistency of multireference configuration interactions through class dressings: Applications to ground and excited states
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Cross-sections, transport coefficients and dissociation rate constants for kr2+ molecular ion interacting with Kr
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Calculations of cross-sections, dissociation rate constants and transport coefficients of Xe2+ colliding with Xe
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Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster
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Ab Initio Investigation of Electronic Properties of the Magnesium Hydride Molecular Ion
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Dissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments
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Exchange interactions in [2 × 2] Cu(II) grids: on the reliability of the fitting spin models
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Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional
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Capturing static and dynamic correlation with $\Delta \text{NO}$-MP2 and $\Delta \text{NO}$-CCSD
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Diabatic investigation for the NaRb molecule
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P, T-odd and magnetic hyperfine-interaction constants and excited-state lifetime for HfF+
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Multiscale approach combining nonadiabatic dynamics with long-time radiative and non-radiative decay: dissociative ionization of heavy rare-gas tetramers revisited.
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Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function.
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Revisiting the origin of satellites in core-level photoemission of transparent conducting oxides: The case of n-doped SnO2
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Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries
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Erratum: Radiative association in Li+H revisited: the role of quasi-bound states
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Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge
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Gauge-Invariant Calculation of Static and Dynamical Magnetic Properties from the Current Density
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Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level
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A diagonalization‐free optimization algorithm for solving Kohn–Sham equations of closed‐shell molecules
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Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods
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Spectroscopic and Electric Properties of the TaO$^+$ Molecule Ion for the Search of New Physics: A Platform for Identification and State Control
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Electronic excitation of benzene by low energy electron impact and the role of higher lying Rydberg states
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The Wigner localization of interacting electrons in a one-dimensional harmonic potential
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Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?
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What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds?
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Inelastic Na+H collision data for non-LTE applications in stellar atmospheres
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Quantum modeling of the optical spectra of carbon clusters structural families and relation to the interstellar extinction UV-bump
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Energies, stability and structure properties of radicals derived from organic sulfides containing an acetyl group after the *OH attack: ab initio and DFT calculations vs experiment.
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Estimating the "Steric clash" at cis peptide bonds
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Theoretical Study of Specific Hydrogen-Bonding Effects on the Bridging P−OR Bond Strength of Phosphate Monoester Dianions
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Implementation of renormalized excitonic method at ab initio level.
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Ab Initio Investigation of Spectroscopic Parameters for CrX63-: The Unexpected Role of Bond Length Variation - Size Really Matters
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Is the dynamical polarization a significant part of the contribution of the triples to the correlation energy?
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Further refinements of next-generation force fields -- Nonempirical localization of off-centered points in molecules
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Delocalizing effect of the Hubbard repulsion for electrons on a two-dimensional disordered lattice
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Atoms and molecules in soft confinement potentials
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Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems
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Benchmarking CASPT3 Vertical Excitation Energies
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Journal of Chemical Physics, 2022, 157 (1), pp.014103. ⟨10.1063/5.0095887⟩
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Design and Magnetic Properties of a Mononuclear Co(II) Single Molecule Magnet and Its Antiferromagnetically Coupled Binuclear Derivative
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Excited state tracking during the relaxation of coordination compounds
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Juan Sanz Garcia, Martial Boggio-Pasqua, Ilaria Ciofini, Marco Campetella
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Journal of Computational Chemistry, 2019, 40 (14), pp.1420-1428. ⟨10.1002/jcc.25800⟩
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Theoretical mechanistic study of self-sensitized photo-oxygenation and singlet oxygen thermal release in a dimethyldihydropyrene derivative
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Journal of Photochemistry and Photobiology A: Chemistry, 2017, 333, pp.156 - 164. ⟨10.1016/j.jphotochem.2016.10.020⟩
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Not All 3MC States Are the Same: The Role of 3MCcis States in the Photochemical N∧N Ligand Release from [Ru(bpy)2(N∧N)]2+ Complexes
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Inorganic Chemistry, 2022, 61 (49), pp.19907-19924. ⟨10.1021/acs.inorgchem.2c03146⟩
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Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes
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Alice Cuzzocrea, Saverio Moroni, Claudia Filippi, Anthony Scemama
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Journal of Chemical Theory and Computation, 2022, 18 (2), pp.1089-1095. ⟨10.1021/acs.jctc.1c01162⟩
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Multilayer Graphtriyne Membranes for Separation and Storage of CO2: Molecular Dynamics Simulations of Post-Combustion Model Mixtures
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Yusuf Bramastya Apriliyanto, Noelia Faginas-Lago, Stefano Evangelisti, Massimiliano Bartolomei, Thierry Leininger, Fernando Pirani, Leonardo Pacifici, Andrea Lombardi
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Molecules, 2022, 27 (18), pp.5958. ⟨10.3390/molecules27185958⟩
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The nearby magnetic cool DZ white dwarf PM J08186−3110
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Monthly Notices of the Royal Astronomical Society, 2021, 500 (2), pp.2732-2740. ⟨10.1093/mnras/staa3421⟩
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Anion states of halocamphor molecules: insights into chirally sensitive dissociative electron attachment
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Julio C. Ruivo, Fábris Kossoski, Marcio T Do N. Varella
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Physical Chemistry Chemical Physics, 2021, 23 (32), pp.17616-17624. ⟨10.1039/D1CP02316K⟩
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Spin-Conserved and Spin-Flip Optical Excitations From the Bethe-Salpeter Equation Formalism
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Enzo Monino, Pierre-Francois Loos
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Journal of Chemical Theory and Computation, 2021, 17 (5), pp.2852-2867. ⟨10.1021/acs.jctc.1c00074⟩
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Using Density Functional Theory Based Methods to Investigate the Photophysics of Polycyclic Aromatic Hydrocarbon Radical Cations: A Benchmark Study on Naphthalene, Pyrene and Perylene Cations
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Martial Boggio-Pasqua, Michael J. Bearpark
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ChemPhotoChem, 2019, 3 (9), pp.763-769. ⟨10.1002/cptc.201900130⟩
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Radiative relaxation in isolated large carbon clusters: Vibrational emission versus recurrent fluorescence
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Challenges for large scale simulation: general discussion
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Adiabatic versus nonadiabatic photoisomerization in photochromic ruthenium sulfoxide complexes: a mechanistic picture from density functional theory calculations.
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Spin-orbit effects on the photophysical properties of Ru(bpy)3(2+).
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Fluorescence of the perylene radical cation and an inaccessible D(0)/D(1) conical intersection: An MMVB, RASSCF, and TD-DFT computational study.
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Andrei M. Tokmachev, Martial Boggio-Pasqua, David Mendive-Tapia, Michael J. Bearpark, Michael A. Robb
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Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore.
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Journal of the American Chemical Society, 2009, 131 (38), pp.13580-1. ⟨10.1021/ja904932x⟩
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Chromophore protonation state controls photoswitching of the fluoroprotein asFP595.
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A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations.
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Physical Chemistry Chemical Physics, 2013, 15 (26), pp.10952-10959. ⟨10.1039/c3cp50199j⟩
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An efficient sampling algorithm for variational Monte Carlo.
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Ising-type magnetic anisotropy and single molecule magnet behaviour in mononuclear trigonal bipyramid Co(II) complexes
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Observation of Transient Anions which Do Not Decay through Dissociative Electron Attachment: New Pathways for Radiosensitization
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P,T -Odd Tensor-Pseudotensor Interactions in atomic $^{199}$Hg and $^{225}$Ra
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Ferromagnetic coupling induced by spin-orbit coupling in dipyridylamide linear trinuclear Cu-Pd-Cu and Cu-Pt-Cu complexes
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Design of a Binuclear Ni(II) Complex with Large Ising-type Anisotropy and Weak Anti-Ferromagnetic Coupling
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Theoretical study of the full photosolvolysis mechanism of [Ru(bpy)3]2+ : providing a general mechanistic road map for the photochemistry of [Ru(N^N)3]2+-type complexes towards both cis and trans photoproducts
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How accurate are EOM-CC4 vertical excitation energies?
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Relever le défi de la résolution de l'équation de Schrödinger
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Statistical evaporation of rotating clusters. IV. Alignment effects in the dissociation of nonspherical clusters
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A self-consistent perturbative evaluation of ground state energies: application to cohesive energies of spin lattices
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Calculation of the Ground and Excited States of a Mixed Valence Compound [Fe 2 (OH) 3 (NH 3 ) 6 ] 2+ : A Class II or Class III Compound?
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Yannick Carissan, Jean-Louis Heully, Fabienne Alary, Jean-Pierre Daudey
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The role of dynamical polarization of the ligand to metal charge transfer excitations in ab initio determination of effective exchange parameters
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Time dependent reduced density matrix functional theory at strong correlation: insights from a two-site Anderson impurity model
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Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene
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Excited States From State Specific Orbital Optimized Pair Coupled Cluster
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Quantum chemical study of the electronic structures of MnC2-/0 clusters and interpretation of the anion photoelectron spectra
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Theoretical proposal for an organometallic route to cis-peptides
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Theoretical study of the electronic structure of LiX and NaX (X = Rb, Cs) molecules
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Modeling of He-N(+) clusters I. Ab initio and analytical potential energy surfaces for the ground state and two lowest excited states of He-3(+)
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The problem of interoperability: A common data format for quantum chemistry codes
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Beryllium chains interacting with Graphene Nanoislands: From anti-ferromagnetic to ferromagnetic ground state
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Pesticide interaction with environmentally important cations: A theoretical study of atrazine
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Jean-Pierre Daudey, a scientific itinerary
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Aromaticity : an ab Initio Evaluation of the Properly Cyclic Delocalization Energy and the π-Delocalization Energy Distortivity of Benzene
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On the calculation of high-spin states in the full configuration-interaction formalism
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Carbo-[3]oxocarbon and its isomers: evaluation of the stability and of the electron delocalization
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Simple N UF3 and P UF3 molecules with triple bonds to uranium
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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review
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Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models
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Crystal Field in Rare‐Earth Complexes: From Electrostatics to Bonding
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Riccardo Alessandri, Zulfikri Habiburrahman, Jochen Autschbach, Hélène Bolvin
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Chemistry - A European Journal, 2018, 24 (21), pp.5538-5550. ⟨10.1002/chem.201705748⟩
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Linear Uranium Complexes X2UL5 with L=Cyanide, Isocyanate: DFT Evidence for Similarities between Uranyl (X=O) and Uranocene (X=Cp) Derivatives
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Chemistry - A European Journal, 2008, 14 (7), pp.2093-2099. ⟨10.1002/chem.200701511⟩
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Towards Magnetic Carbo-meric Molecular Materials
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Derivation of Lanthanide Series Crystal Field Parameters From First Principles
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Chemistry - A European Journal, 2019, 25 (66), pp.15112-15122. ⟨10.1002/chem.201903141⟩
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New Insights into the Redox Properties of Pyridinium Appended 1,2-Dithienylcyclopentenes
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Pentagonal bipyramid Fe(II) complexes: Robust Ising-spin Units Towards Heteropolynuclear Nano-Magnets.
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