Publications HAL de la structure 404926

2017

Conference papers

titre
Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules
auteur
Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet
article
AVS 64th International Symposium, Oct 2017, Tampa, United States. 2017, 〈http://s19.a2zinc.net/clients/avs/avs17/public/MainHall.aspx?ID=1840&sortMenu=101000〉
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titre
Multigrid POTFIT revisited: The Singular-Value Decomposition Multigrid POTFIT (SVD-MGPF) algorithm
auteur
Daniel Peláez-Ruiz
article
Quantum Dynamics with the Multi-Configuration Time-Dependent Hartree (MCTDH) method : future and perspectives, Sep 2017, Paris, France. 〈https://mctdh.sciencesconf.org/resource/page/id/1〉
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titre
New developments in the sum-of-products representation of the potential energy surface in quantum dynamical problems
auteur
Daniel Peláez-Ruiz
article
Dynamics of Energy Transfer on the Nanoscale, Sep 2017, Berlin, Germany. 2017, 〈https://www.helmholtz-berlin.de/events/energy-transfer/index_en.html〉
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titre
Combining DMRG with standard relativistic multireference methods to probe the properties of plutonium oxide molecules
auteur
Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes, Valérie Vallet
article
REHE-2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany. 2017, 〈http://www.staff.uni-marburg.de/~rehe2017/〉
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titre
New developments in the representation of Potential Energy Surfaces: The Singular-Value Decomposition Multigrid POTFIT (SVD-MGPF) algorithm
auteur
Daniel Peláez-Ruiz, Hans-Dieter Meyer
article
CECAM workshop: Challenges in reaction dynamics of gas-surface interactions and methodological advances in dissipative and non-adiabatic processes, Jun 2017, Toulouse, France. 2017, 〈https://www.cecam.org/workshop-0-1458.html〉
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titre
Periodicity and the Chemistry of Protactinium
auteur
Richard Wilson, Valérie Vallet
article
28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. 2017, 〈https://register.extension.iastate.edu/rerc〉
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titre
Probing the bonding in dimers of tetravalent Cerium and actinide homologues
auteur
Valérie Vallet
article
28th Rare Earth Research Conference, Jun 2017, Ames, Iowa, United States. 2017, 〈https://register.extension.iastate.edu/rerc〉
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2016

Conference papers

titre
Spectroscopy of heavy elements species in the condensed phase: a theoretical perspective
auteur
Andre Severo Pereira Gomes
article
Physicochemical Colloquium, Nov 2016, Braunschweig, Germany. 2016
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titre
Representation of PES for quantum dynamical studies for high-dimensional systems. The hydrated hydroxide complex (9D)
auteur
Daniel Peláez-Ruiz, Hans-Dieter Meyer
article
High dimensional quantum dynamics: challenges and opportunities, Aug 2016, Rostock, Germany. 〈http://web.physik.uni-rostock.de/quantendynamik/hdqd_home.html〉
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titre
Probing the Nature of Chemical Bonding in Actinide Complexes with Quantum Chemical Methods
auteur
Valérie Vallet
article
ESCB1, First European Symposium on Chemical Bonding, Aug 2016, Rouen, France. 2016, 〈http://escb1.univ-rouen.fr〉
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titre
Frozen-density Embedding Calculation of Second-order Magnetic Properties in the Relativistic Framework
auteur
Andre Severo Pereira Gomes, Małgorzata Olejniczak, Radovan Bast
article
ISTCP IX 2016 Conference, Jul 2016, Grand Forks, United States. 2016, 〈http://www.istcp-2016.org/〉
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titre
Representation of the Potential for Quantum Dynamics in High-Dimensionality: Study of the Hydrated Hydroxide Complex (9D)
auteur
Daniel Peláez-Ruiz, Hans-Dieter Meyer
article
9th International Meeting on Photodynamics and Related Aspects, May 2016, Mendoza, Argentina. 〈http://photodynamics9.wix.com/phd9〉
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titre
The Singular-Value Decomposition Multigrid POTFIT (SVD-MGPF) Algorithm
auteur
Daniel Peláez-Ruiz
article
Exploiting New Advances in Mathematics to Improve Calculations in Quantum Molecular Dynamics, Jan 2016, Banff, Canada. 〈http://www.birs.ca/events/2016/5-day-workshops/16w5006〉
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2015

Conference papers

titre
Accessing Properties of Large Actinide systems with Frozen-Density Embedding
auteur
Valérie Vallet, Małgorzata Olejniczak, Florent Réal, Andre Severo Pereira Gomes
article
Pacifichem, The International Chemical Congress of Pacific Basin Societies, Dec 2015, Honolulu, Hawaii, United States. 2015
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titre
Ab initio study of small molecules: two case studies
auteur
Denis Duflot
article
Extended workshop, Theory of Gas Phase Scattering and Reactivity for Astrophysics, Nov 2015, Garching, Germany. 2015
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titre
Electronic Excited States in Lanthanide and Actinide Molecules
auteur
Valérie Vallet
article
The Computation of Electronic Excited States: molecules, aggregates, nanoclusters,nanoparticles, polymers and solids international summer school, Aug 2015, San Sebastián, Spain. 2015
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titre
The MCTDH approach to Quantum Dynamics: Current strategies for the treatment of large dimensional systems
auteur
Daniel Peláez-Ruiz
article
International Meeting on Atomic and Molecular Physics and Chemistry IMAMPC2015, Aug 2015, Birmingham, United Kingdom. 2015, 〈http://stchem.bham.ac.uk/~imampc2015/index.html〉
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titre
Electronic excitation spectra : insight from ab initio calculations
auteur
Denis Duflot
article
Molecular Physics Workshop & PIMMS Workshop, Jul 2015, Caen, France. 2015, 〈http://www.open.ac.uk/science/physical-science-conferences/mol-phys-july-15〉
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titre
Vibrational Structure and Infrared Spectrum of the Hydrated Hydroxide Anion
auteur
Daniel Peláez
article
Workshop on Atomic and Molecular Physics (WAMP), Jul 2015, Varadero, Cuba. 2015
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titre
Molecular modeling of atmospheric aerosol particles
auteur
Céline Toubin, Josip Lovrić, Denis Duflot, Maurice Monnerville, Stéphane Briquez
article
Workshop on Atomic and Molecular Physics (WAMP), Jul 2015, Varadero, Cuba. 2015
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titre
Theoretical methods to probe the chemical and electronic properties of actinides
auteur
Valérie Vallet
article
The 8th Summer School on Actinide Science and Applications, Jun 2015, Karlsruhe, Germany. 2015
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titre
Molecular modeling of the interaction of Cl2 with the ice surface
auteur
Maurice Monnerville
article
III Worshop on atomic and molecular physics, Jun 2015, Varadejo, Cuba. 2015
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titre
Experimental and quantum chemical studies of alkali-ion promoted formation of uranyl(VI) peroxide rings and a comparison with similar reactions in 12-crown-4 and 15-crown-5 systems
auteur
Valérie Vallet, Pier Luigi Zanonato, Plinio Di Bernardo, Zoltan Szabó, Ingmar Grenthe
article
249th ACS National Meeting, Mar 2015, Denver, United States. 2015
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2014

Conference papers

titre
Vibrational Study of the Hydrated Hydroxide Anion in Full Dimensionality
auteur
Daniel Peláez-Ruiz
article
Journées scientifiques du GDR THEMS, Dec 2014, Bordeaux, France. 2014, 〈http://www.gdr-thems.cnrs.fr/spip.php?article104〉
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titre
Theoretical study of the Si + OH → SiO + H reaction
auteur
Fabrice Dayou, Alejandro Rivero Santamaría, Denis Duflot, Maurice Monnerville, Jesus Rubayo-Soneira
article
12th workshop on Quantum Reactive Scattering (QRS12), Oct 2014, Oaxaca, Mexico. 2014, 〈http://www.photodynamics.hol.es〉
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titre
Molecular modeling of the interaction of halogenated molecules with the ice surface
auteur
Maurice Monnerville, Laureline Hormain, Denis Duflot, Stéphane Briquez, Brigitte Pouilly, Margarita Bernal-Uruchurtu, Ramón Hernández-Lamoneda
article
12th workshop on Quantum Reactive Scattering (QRS12), Oct 2014, Oaxaca, Mexico. 2014, 〈http://www.photodynamics.hol.es〉
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titre
Molecular Modeling of the Air/Ice interface: overview and connections with experiments
auteur
Céline Toubin
article
Workshop on Chemical Atmosphere-Snow-Sea Ice Interactions: taking the next big step in the field, lab & modeling , Oct 2014, Cambridge, United Kingdom. 2014, 〈https://www.envchemgroup.com/chemical-atmospherendashsnowminussea-ice-interactions-taking-the-next-big-step-in-field-laboratory-and-modelling.html〉
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titre
Towards High Dimensional Quantum Dynamics with MCTDH
auteur
Daniel Peláez-Ruiz
article
High Dimensional Quantum Dynamics (HDQD 2014), Sep 2014, Mittelwihr, France. 2014, 〈https://quantique.u-strasbg.fr/HDQD2014/〉
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titre
Etudes vibrationnelles à haute dimension dans le cadre de MCTDH
auteur
Daniel Peláez-Ruiz
article
5th International Meeting on Atomic and Molecular Physics and Chemistry, Jul 2014, Salamanca, Spain. 2014, 〈http://imampc2014.usal.es〉
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titre
Vers une meilleure compréhension de la formation de molécules organiques dans le milieu interstellaire
auteur
Céline Toubin
article
Congrès ACFAS, colloque la (bio)chimie numérique, succès et enjeux , May 2014, Québec, Canada. 2014
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titre
Molecular simulations of haloalkanes at the air/ice interface
auteur
Céline Toubin, Martina Roeselová, Alena Habartová
article
13th International Conference on the Physics and Chemistry of Ice (PCI-2014), Mar 2014, Hanover, NH, United States. 2014, 〈http://engineering.dartmouth.edu/pci-2014/〉
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2013

Conference papers

titre
Dynamics of the nitrate anion at the surface of ice
auteur
Céline Toubin, Martina Roeselová, I. Gladich
article
EMLG - JMLG annual meeting 2013, Sep 2013, Lille, France. 2013, 〈http://emlg2013.univ-lille1.fr〉
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titre
How to build accurate macroscopic modesls of actinide ions in aqueous solutions?
auteur
Valérie Vallet, Florent Réal, Michael Trumm, Bernd Schimmelpfennig, Michel Masella
article
Actinides 2013, Jul 2013, Karlsruhe, Germany. 2013, 〈http://actinides13.ine.kit.edu/24.php〉
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titre
Quasiclassical trajectory, Statistical and Time Dependent Wave packet studies of the Si + OH → SiO + H reaction
auteur
Maurice Monnerville
article
12th workshop on Quantum Reactive Scattering (QRS12), Jul 2013, Bordeaux, France. 2013, 〈http://web.ism.u-bordeaux1.fr/qrs12/index.php〉
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titre
Molecular modeling of the interaction of halogenated molecules with the ice surface
auteur
Céline Toubin, Laureline Hormain, Maurice Monnerville, Stéphane Briquez
article
Davos Atmosphere and Cryosphere Assembly DACA-13 Davos, Jul 2013, Davos, Switzerland. 2013, 〈http://www.daca-13.org/〉
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titre
Accurate many-body force-fields for radionuclides macroscopic modeling
auteur
Florent Réal, Bernd Schimmelpfennig, Michel Masella, Valérie Vallet, Michael Trumm
article
Séminaire Modélisation multi-échelle - Applications aux procédés physico-chimiques, Feb 2013, Paris, France
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