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Quantum solvent states and rovibrational spectra of small doped (3)He clusters through the full-configuration-interaction nuclear orbital approach: The ((3)He)(N)-Cl(2)(X) case (N <= 4)
M. P. de Lara Castells
,
N. F. Aguirre
,
P. Villarreal
,
G. Delgado Barrio
,
Alexander Mitrushchenkov
Article dans une revue
hal-00692887v1
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Characterization of surface and nonlinear elasticity in wurtzite ZnO nanowires
Julien Yvonnet
,
Alexander Mitrushchenkov
,
Gilberte Chambaud
,
Qi-Chang He
,
S.-T. Gu
Article dans une revue
hal-00711329v1
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Low Energy Motion of H2 on a Metallic Surface
Gilberte Chambaud
,
Marie Guitou
,
Eddy Bernard
,
Eric Cancès
,
Alexander Mitrushchenkov
2nd MOLIM General Meeting, Oct 2016, Dubrovnik, Croatia
Communication dans un congrès
hal-01601551v1
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A Combined Periodic Density Functional and Incremental Wave-Function-based Approach for the Dispersion-Accounting Time-Resolved Dynamics of 4He Nanodroplets on Surfaces: 4He/Graphene
M. P. de Lara Castells
,
H. Stoll
,
B. Civalleri
,
M. Causa
,
E. Voloshina
,
et al.
Article dans une revue
hal-01075401v1
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Simulation of of the Ã2Σ+–X̃2Π absorption and emission spectra of the SiCCl radical
Alexander Mitrushchenkov
,
V. Brites
,
Céline Léonard
Article dans une revue
hal-01178828v1
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Quantum study of inelastic processes in low-energy calcium–hydrogen collisions
A Belyaev
,
D Vlasov
,
A. O. Mitrushchenkov
,
N. Feautrier
Article dans une revue
hal-02464746v1
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On the Stability of Cu 5 Catalysts in Air Using Multireference Perturbation Theory
Alexandre Zanchet
,
Patricia López-Caballero
,
Alexander Mitrushchenkov
,
David Buceta
,
Manuel Arturo López-Quintela
,
et al.
Article dans une revue
hal-02464715v1
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Stability of the HgS molecule and spectroscopy of its low lying electronic states
C. Cressiot
,
Marie Guitou
,
A. O. Mitrushchenkov
,
Gilberte Chambaud
Molecular Physics, 2007, 105 (9), pp.1207-1216
Article dans une revue
hal-00767286v1
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Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes
María Pilar de Lara-Castells
,
Alexander Mitrushchenkov
Article dans une revue
hal-02464725v1
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Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals
Alexander Mitrushchenkov
,
H.-J. Werner
Article dans une revue
hal-00769186v1
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Piezoelectric Properties of AlN, ZnO, and HgxZn1-xO Nanowires by First-Principles Calculations
Alexander Mitrushchenkov
,
Roberto Linguerri
,
Gilberte Chambaud
Article dans une revue
hal-00712848v1
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Modelisation of the piezoelectric sensors: from atoms to continuous media, from theoretical chemistry to mechanics
Alexander Mitrushchenkov
,
M. T. Hoang
,
Julien Yvonnet
,
Gilberte Chambaud
SCF15, Jul 2015, Lille, France
Communication dans un congrès
hal-01700933v1
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Modélisation de capteurs piézoélectriques : des atomes au milieu continu, de la chimie théorique à la mécanique
Alexander Mitrushchenkov
,
M.T. Hoang
,
Julien Yvonnet
,
Gilberte Chambaud
SCF 15, Jul 2015, Lille, France
Communication dans un congrès
hal-01601371v1
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Quantum motion of small molecular hydrogen clusters confined by carbon nanostructures
Alexander O. Mitrushchenkov
,
María Pilar Delara Castells
MQM2019, Jun 2019, Heidelberg, Germany
Poster de conférence
hal-02867080v1
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Electron correlation effects in diamond: A wave-function quantum-chemistry study of the quasiparticle band structure
Alexandrina Stoyanova
,
Alexander Mitrushchenkov
,
Liviu Hozoi
,
Hermann Stoll
,
Peter Fulde
Article dans une revue
hal-01071571v1
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Spectroscopy of physisorbed molecules
Gilberte Chambaud
,
E. Bernard
,
C. Houriez
,
A. Mitrushchenkov
,
Marie Guitou
Advances in Computational Spectroscopy CODECS 2014, Miroslav Medlev, Oct 2014, Bratislava, Slovakia
Communication dans un congrès
hal-01081752v1
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Structural and spectroscopic study of the linear proton-bound complex of PN with HNP+
C. E. Cotton
,
J. S. Francisco
,
Alexander Mitrushchenkov
Article dans une revue
hal-00801761v1
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Stability and Reversible Oxidation of Sub‐Nanometric Cu 5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling**
David Buceta
,
Shahana Huseyinova
,
Miguel Cuerva
,
Héctor Lozano
,
Lisandro Giovanetti
,
et al.
Article dans une revue
hal-04254368v1
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High‐level ab initio evidence of bipyramidal Cu 5 clusters as fluxional Jahn‐Teller molecules
Alexander Mitrushchenkov
,
María Pilar de Lara-Castells
Article dans une revue
hal-04254382v1
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Ni/Mn order in LiMn2-xNixO4 (0.38 ≤ x ≤ 0.50) positive electrode material: a gradual temperature-driven sublattice disorder through antiphase boundary defects
Nicolas Emery
,
Ankush Bhatia
,
Yanis Ghaleb
,
Alexander O. Mitrushchenkov
,
Céline Léonard
,
et al.
ISICXXI: 21st International Symposium on Intercalation Compounds, Jun 2023, Nancy, France
Communication dans un congrès
hal-04146866v1
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A new general Renner-Teller (including epsilon greater than or similar to 1) spectroscopic formalism for triatomic molecules
Alexander Mitrushchenkov
Article dans une revue
hal-00692875v1
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Dynamic of a physisorbed H2 on a metallic surface
Gilberte Chambaud
,
Marie Guitou
,
Alexander Mitrushchenkov
4th Chinese-French-Workshop-Theoretical-Chemistry, Jun 2013, NANJING, China
Communication dans un congrès
hal-00832493v1
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Ab initio ro-vibronic spectroscopy of SiCCl (X̃2Π)
V. Brites
,
Alexander Mitrushchenkov
,
K. A. Peterson
,
Céline Léonard
Article dans une revue
hal-01064533v1
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Atomic Data on Inelastic Processes in Calcium–Hydrogen Collisions
A. Belyaev
,
Y. V. Voronov
,
A. Yakovleva
,
A. O. Mitrushchenkov
,
M. Guitou
,
et al.
Article dans une revue
hal-01663789v1
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Towards an elastic model of wurtzite AlN model
Alexander Mitrushchenkov
,
Gilberte Chambaud
,
Julien Yvonnet
,
Qi-Chang He
Article dans une revue
istex
hal-00692224v1
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Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches
M. P. de Lara Castells
,
N. F. Aguirre
,
Alexander Mitrushchenkov
Article dans une revue
istex
hal-00769112v1
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Model estimates of inelastic calcium-hydrogen collision data for non-LTE stellar atmospheres modeling
A. Belyaev
,
A. Yakovleva
,
M. Guitou
,
A. O. Mitrushchenkov
,
A. Spielfiedel
,
et al.
Article dans une revue
hal-01432745v1
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Modeling piezoelectric sensors: from atoms to continuous media, from theoretical chemistry to mechanics.
Alexander Mitrushchenkov
,
M.T. Hoang
,
Julien Yvonnet
,
H.L. Duan
,
Gilberte Chambaud
2015 International Congress of Quantum Chemistry, Jun 2015, Beijing, China
Poster de conférence
hal-01601324v1
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Ionicity : piezoelectric effect from diatomics to the ionic nanowires
Gilberte Chambaud
,
Alexander Mitrushchenkov
,
Roberto Linguerri
Frontiers in Chemistry, Jul 2009, Singapour, Singapore
Communication dans un congrès
hal-00818839v1
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A computational method for modelling size and surface effects in crystalline nanowires based on Finite Elements and Quantum mechanics
Julien Yvonnet
,
Alexander Mitrushchenkov
,
Gilberte Chambaud
16th US National Congress of Theoretical and Applied Mechanics, 2010, State College, United States
Communication dans un congrès
hal-00711421v1
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