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
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
Frozen-density embedding calculation of second-order magnetic properties in the relativistic framework
auteur
André Severo Pereira Gomes
article
XLIII Congrès des Chimistes Théoriciens d'Expression Latine, Jul 2017, Paris, France. 2017, 〈https://chitelparis2017.sciencesconf.org/〉
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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
Progress on FDE second-order magnetic properties
auteur
Andre Severo Pereira Gomes, Małgorzata Olejniczak, Radovan Bast
article
19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark. 2016, 〈http://www.diracprogram.org/doku.php?id=meeting2016〉
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titre
Relativistic Coupled Cluster theory for the Calculation of Ground and Excited State Energies and Molecular Properties
auteur
Avijit Shee, Andre Severo Pereira Gomes, Lucas Visscher, Trond Saue
article
19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark. 2016, 〈http://www.diracprogram.org/doku.php?id=meeting2016〉
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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
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
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
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
Magnetic properties in condensed phase: frozen density embedding approach in the relativistic framework
auteur
Małgorzata Olejniczak
article
Workshop on MAGnetically Induced Currents in molecules (MAGIC 2014), Nov 2014, Tvärminne Zoological Station, Finland. 2014
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