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Alexander MITRUSHCHENKOV

Le chef de projet/expert en calcul scientifique du laboratoire MSME Assistant de prévention pour laboratoire MSME, bâtiment Lavoisier

CFR / MSME - Modélisation et Simulation Multi-Echelle

Champs-sur-Marne

Bâtiment: Building: Lavoisier

5 boulevard Descartes$Champs-sur-Marne$77454 Marne-la-Vallée Cedex 2

Bureau: Office: N35

Alexander MITRUSHCHENKOV

Le chef de projet/expert en calcul scientifique du laboratoire MSME Assistant de prévention pour laboratoire MSME, bâtiment Lavoisier

Expert in scientific calculations of MSME laboratory

CFR / MSME - Modélisation et Simulation Multi-Echelle

Ingénieur de recherche, HDR

Installation et maintenance des logiciels scientifiques de l'équipe CT

Développement des codes de structure électronique (MOLPRO)
Développement des logiciels et calculs spectroscopiques des petites molécules , spécifiquement avec l’effet Renner-Teller
Calculs de structure électronique et propriétés des solides et des nanostructures

Research ingenieer, HDR

Installation and support for scientific codes of CT group
Development of electronic structure codes (MOLPRO)
Development of codes and calculations for spectroscopy of small molecules with special accent to Renner-Teller effect

Calculations of electronic structure and properties of solids and nanostructures

Mes dernières références

My latest references

Publications

Publications

Alec Owens, Sam Wright, Yakiv Pavlenko, Alexander Mitrushchenkov, Jacek Koput, et al.
ExoMol line lists – LI. Molecular line lists for lithium hydroxide (LiOH). Monthly Notices of the Royal Astronomical Society, 2024, 527 (1), pp.731-738
10.1093/mnras/stad3226
David Buceta, Shahana Huseyinova, Miguel Cuerva, Héctor Lozano, Lisandro Giovanetti, et al.
Stability and Reversible Oxidation of Sub‐Nanometric Cu 5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling**. Chemistry - A European Journal, 2023, 29 (49), pp.e202301517
10.1002/chem.202301517
Alexander Mitrushchenkov, María Pilar de Lara-Castells
High‐level ab initio evidence of bipyramidal Cu 5 clusters as fluxional Jahn‐Teller molecules. ChemPhysChem, 2023, 24 (19), pp.e202300317
10.1002/cphc.202300317
Nicolas Emery, Ankush Bhatia, Yanis Ghaleb, Alexander O
Mitrushchenkov, Céline Léonard, et al.. Ni/Mn order in LiMn2-xNixO4 (0.38 ≤ x ≤ 0.50) positive electrode material: a gradual temperature-driven sublattice disorder through antiphase boundary defects. ISICXXI: 21st International Symposium on Intercalation Compounds, Jun 2023, Nancy, France
Alec Owens, Alexander Mitrushchenkov, Sergei Yurchenko, Jonathan Tennyson
ExoMol line lists – XLVII. Rovibronic molecular line list of the calcium monohydroxide radical (CaOH). Monthly Notices of the Royal Astronomical Society, 2022, 516 (3), pp.3995-4002
10.1093/mnras/stac2462
María Pilar de Lara-Castells, Alexander Mitrushchenkov
From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a Carbon Nanotube of 1 nm Diameter. Journal of Physical Chemistry Letters, 2020, 11, pp.5081-5086
10.1021/acs.jpclett.0c01432
Fatima Zahra Bouanis, Benjamin Carbonnier, Daniel Grande, Samia Mahouche-Chergui, Mohamed Bensifia, et al.
Développement multi-échelle d’un dispositif de détection et de suivi de petites molécules polluantes dans l’air ambiant. FUTURE Days, Dec 2020, Champs sur Marne, France
Hans-Joachim Werner, Peter Knowles, Frederick Manby, Joshua Black, Klaus Doll, et al.
The Molpro quantum chemistry package. The Journal of Chemical Physics, 2020, 152 (14), pp.144107
10.1063/5.0005081
Alexander O
Mitrushchenkov, María Pilar de Lara-Castells. Quantum motion of small molecular hydrogen clusters confined by carbon nanostructures. gdr-nbody-lille : First general assembly of the GDR NBODY : N-body quantum problem in chemistry and physics, Jan 2020, Lille, France
Fatima Bouanis, Benjamin Carbonnier, Daniel Grande, Samia Mahouche-Chergui, Mohamed Bensifia, et al.
Détection et suivi de petites molécules polluantes dans l’air ambiant. L'Actualité Chimique, 2020, 453, pp.25-30
María Pilar de Lara-Castells, Alexander Mitrushchenkov
Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes. Molecular Physics, 2019, 117 (13), pp.1746-1757
10.1080/00268976.2018.1555340
Alexander O
Mitrushchenkov, María Pilar Delara Castells. Quantum motion of small molecular hydrogen clusters confined by carbon nanostructures. MQM2019, Jun 2019, Heidelberg, Germany
Alexander O
Mitrushchenkov, María Pilar Delara Castells. Ro-vibrational spectroscopy of molecular hydrogen confined to different carbon nanostructures. LCAMS2019, Jun 2019, Regensburg, Germany
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O. Mitrushchenkov, M. Guitou, A. Belyaev, Ya. Voronov, N. Feautrier. Inelastic excitation and charge transfer processes for oxygen in collision with H atoms. The Journal of Chemical Physics, 2019, 150 (6), pp.064312
10.1063/1.5079788
A Belyaev, Ya Voronov, A
O. Mitrushchenkov, M. Guitou, N. Feautrier. Inelastic processes in oxygen–hydrogen collisions. Monthly Notices of the Royal Astronomical Society, 2019, 487 (4), pp.5097-5105
10.1093/mnras/stz1511
María Pilar de Lara-Castells, Alexander Mitrushchenkov
Spectroscopy of a rotating hydrogen molecule in carbon nanotubes. Physical Chemistry Chemical Physics, 2019, 21, pp.3423-3430
10.1039/C8CP04109A
A Belyaev, D Vlasov, A
O. Mitrushchenkov, N. Feautrier. Quantum study of inelastic processes in low-energy calcium–hydrogen collisions. Monthly Notices of the Royal Astronomical Society, 2019, 490 (3), pp.3384-3391
10.1093/mnras/stz2763
Alexandre Zanchet, Patricia López-Caballero, Alexander Mitrushchenkov, David Buceta, Manuel Arturo López-Quintela, et al.
On the Stability of Cu 5 Catalysts in Air Using Multireference Perturbation Theory. Journal of Physical Chemistry C, 2019, 123 (44), pp.27064-27072
10.1021/acs.jpcc.9b08378
Philipp Paul Hallmen, Guntram Rauhut, Hermann Stoll, Alexander Mitrushchenkov, Joris van Slageren
Crystal field splittings in lanthanide complexes: Inclusion of correlation effects beyond second order perturbation theory. Journal of Chemical Theory and Computation, 2018, 18 (4), pp.3998-4009
10.1021/acs.jctc.8b00184
María Pilar de Lara-Castells, Carlos Cabrillo, David Micha, Alexander Mitrushchenkov, Tijo Vazhappilly
Ab-initio design of light absorption through silver atomic clusters decoration of TiO 2. Physical Chemistry Chemical Physics, 2018, 20, pp.19110-19119
10.1039/C8CP02853B
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O. Mitrushchenkov, M. Guitou, A. Belyaev, A. Yakovleva, A. Spielfiedel, et al.. Calcium-hydrogen interactions for collisional excitation and charge transfer. The Journal of Chemical Physics, 2017, 146 (1), pp.014304
10.1063/1.4973457
Ricardo Fernández-Perea, Luis Gómez, Carlos Cabrillo, Marti Pi, Alexander Mitrushchenkov, et al.
Helium Droplet-Mediated Deposition and Aggregation of Nanoscale Silver Clusters on Carbon Surfaces. Journal of Physical Chemistry C, 2017, 121 (40), pp.22248 - 22257
10.1021/acs.jpcc.7b08109
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Belyaev, Y. V. Voronov, A. Yakovleva, A. O. Mitrushchenkov, M. Guitou, et al.. Atomic Data on Inelastic Processes in Calcium–Hydrogen Collisions. The Astrophysical journal letters, 2017, 851 (1)
10.3847/1538-4357/aa98da
Gilberte Chambaud, Alexander Mitrushchenkov, M.T
Hoang, Julien Yvonnet, Mario Lanza. Multi-scale model of piezoelectric sensors: from atoms to continuous media, from theoretical chemistry to mechanics.. Nano TN 2016, Feb 2016, Marrakech, Morocco
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Babkevich, Vamshi M. Katukuri, B. Fåk, S. Rols, T. Fennell, et al.. Magnetic Excitations and Electronic Interactions in Sr 2 CuTeO 6 : A Spin- 1 / 2 Square Lattice Heisenberg Antiferromagnet. Physical Review Letters, 2016, 117 (23), pp.237203
10.1103/PhysRevLett.117.237203
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Pan, J. Hu, Enric Grustan-Gutierrez, Minh Tuan Hoang, H.L. Duan, et al.. Suppression of nanowire clustering in hybrid energy harvesters. Journal of Materials Chemistry C, 2016, 4 (16), pp.3646-3653
10.1039/C6TC00468G
Gilberte Chambaud, Alexander Mitrushchenkov, M.T
Hoang, Julien Yvonnet, Mario Lanza. Additive model of electro-mechanic properties of nanowires: from atoms to device.. 30th Chemistry Conference of China, Jul 2016, Dalian, China
Alexander Mitrushchenkov, María Pilar Delara Castells, Gilberte Chambaud, Marie Guitou, Eddy Bernard
SPECTROSCOPY OF HYDROGEN MOLECULE ADSORBED ON GRAPHENE AND METALLIC SURFACES. COST MOLIM WG3 MEETING , Mar 2016, Bratislava, Slovakia
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Belyaev, A. Yakovleva, M. Guitou, A. O. Mitrushchenkov, A. Spielfiedel, et al.. Model estimates of inelastic calcium-hydrogen collision data for non-LTE stellar atmospheres modeling. Astronomy and Astrophysics - A&A, 2016, 587 (16), pp.3646 - 3653
10.1051/0004-6361/201527651
Gilberte Chambaud, Marie Guitou, Eddy Bernard, Eric Cancès, Alexander Mitrushchenkov
Low Energy Motion of H2 on a Metallic Surface. 2nd MOLIM General Meeting, Oct 2016, Dubrovnik, Croatia
Alexander Mitrushchenkov, M.T
Hoang, Julien Yvonnet, Gilberte Chambaud. Modélisation de capteurs piézoélectriques : des atomes au milieu continu, de la chimie théorique à la mécanique . SCF 15, Jul 2015, Lille, France
Alexander Mitrushchenkov, M
T. Hoang, Julien Yvonnet, Gilberte Chambaud. Modelisation of the piezoelectric sensors: from atoms to continuous media, from theoretical chemistry to mechanics. SCF15, Jul 2015, Lille, France
María Pilar de Lara-Castells, Alexander O
Mitrushchenkov. Nuclear Bound States of Molecular Hydrogen Physisorbed on Graphene: An Effective Two-Dimensional Model. Journal of Physical Chemistry A, 2015, Special volume: Spectroscopy and Dynamics of Medium-Sized Molecules and Clusters: Theory, Experiment, and Applications, 119 (44), pp.11022−11032
10.1021/acs.jpca.5b09208
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P. de Lara Castells, N. F. Aguirre, Gerardo Delgado-Barrio, Pablo Villarreal, Alexander Mitrushchenkov. A full-configuration-interaction nuclear orbital approach and application for small doped He clusters. AIP Conference Proceedings, 2015, 1642, pp.69
10.1063/1.4906632
María Pilar de Lara-Castells, Alexander O
Mitrushchenkov, Hermann Stoll. Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene. The Journal of Chemical Physics, 2015, SPECIAL TOPIC: ADVANCED ELECTRONIC STRUCTURE METHODS FOR SOLIDS AND SURFACES, 143 (10), pp.102804
10.1063/1.4919397
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Bernard, C. Houriez, A. Mitrushchenkov, Marie Guitou, Gilberte Chambaud. Physisorbed H2atCu(100) surface : potential and spectroscopy. The Journal of Chemical Physics, 2015, 142, pp.54703
10.1063/1.4907013
María Pilar de Lara-Castells, Massimiliano Bartolomei, Alexander O
Mitrushchenkov, Hermann Stoll. Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces. The Journal of Chemical Physics, 2015, 143 (19), pp.194701
10.1063/1.4935511
M.T
Hoang, Julien Yvonnet, Alexander Mitrushchenkov, Gilberte Chambaud, H.L. Duan. Size-dependent mechanical properties of axial and radial mixed AlN/GaN nanostructures. Nanotechnology, 2015, 26, pp.115703
10.1088/0957-4484/26/11/115703
Alexander Mitrushchenkov, M.T
Hoang, Julien Yvonnet, H.L. Duan, Gilberte Chambaud. Modeling piezoelectric sensors: from atoms to continuous media, from theoretical chemistry to mechanics.. 2015 International Congress of Quantum Chemistry, Jun 2015, Beijing, China
Alexander Mitrushchenkov, V
Brites, Céline Léonard. Simulation of of the Ã2Σ+–X̃2Π absorption and emission spectra of the SiCCl radical. Molecular Physics, 2015, 113 (13-14), pp.1695-1703
10.1080/00268976.2015.1005707
Alexandrina Stoyanova, Alexander Mitrushchenkov, Liviu Hozoi, Hermann Stoll, Peter Fulde
Electron correlation effects in diamond: A wave-function quantum-chemistry study of the quasiparticle band structure. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2014, 89 (23), pp.235121
10.1103/PhysRevB.89.235121
Gilberte Chambaud, E
Bernard, C. Houriez, A. Mitrushchenkov, Marie Guitou. Spectroscopy of physisorbed molecules. Advances in Computational Spectroscopy CODECS 2014, Miroslav Medlev, Oct 2014, Bratislava, Slovakia
Gilberte Chambaud, E
Bernard, C. Houriez, Marie Guitou, A. Mitrushchenkov. Spectroscopie de H2 sur une surface métallique. Journées sur la Dynamique Moléculaire, Nov 2014, SOUSSE, Tunisie
Gilberte Chambaud, Alexander Mitrushchenkov, C
Houriez, Marie Guitou, E. Bernard. Ro-vibrational spectroscopy in reduced dimensionality of physisorbed H2 molecules on a metallic surface (Ag, Cu). Workshop HeSSSMe 2014, Pilar de Lara Castells, Oct 2014, Madrid, Spain
Vamshi M
Katukuri, Karla Roszeitis, Viktor Yushankhai, Alexander Mitrushchenkov, Hermann Stoll, et al.. Electronic Structure of Low-Dimensional 4d5 Oxides: Interplay of Ligand Distortions, Overall Lattice Anisotropy, and Spin−Orbit Interactions. Inorganic Chemistry, 2014, 53 (10), pp.4833
10.1021/ic402653f
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P. de Lara Castells, Hermann Stoll, Alexander Mitrushchenkov. Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface. Journal of Physical Chemistry A, 2014, 118 (33), pp.6367
10.1021/jp412765t
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P. de Lara Castells, H. Stoll, B. Civalleri, M. Causa, E. Voloshina, et al.. 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. The Journal of Chemical Physics, 2014, 141 (15), pp.151102
10.1063/1.4898430
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Brites, Alexander Mitrushchenkov, K. A. Peterson, Céline Léonard. Ab initio ro-vibronic spectroscopy of SiCCl (X̃2Π). The Journal of Chemical Physics, 2014, 141, pp.034305
10.1063/1.4889933
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E. Cotton, J. S. Francisco, Alexander Mitrushchenkov. Structural and spectroscopic study of the linear proton-bound complex of PN with HNP+. The Journal of Chemical Physics, 2013, 138 (7), pp.074314
10.1063/1.4790604
Gilberte Chambaud, Alexander Mitrushchenkov, Julien Yvonnet
Elastic and piezoelectric properties of nanowires: from atoms to continuum,from chemistry to mechanics. Recent advances in Material Science” CCS-SCF meeting, Oct 2013, Paris, France
Alexander Mitrushchenkov
An efficient DVR-based technique for ro-vibrational spectra of triatomic molecules with giant Renner-Teller or Linear-Bent coupling. WG5 kick-off meeting, Aug 2013, Budapest, Hungary
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F. Aguirre, P. Villarreal, G. Delgado-Barrio, E. Posada, A. Reyes, et al.. Including nuclear quantum effects into highly correlated electronic structure calculations. The Journal of Chemical Physics, 2013, 138 (18), pp.184113
10.1063/1.4803546
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Brites, Alexander Mitrushchenkov, Céline Léonard. Study of the X2Π State of the SiCN/SiNC Renner-Teller System. The Journal of Chemical Physics, 2013, 138 (10), pp.104311
10.1063/1.4794050
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F. Aguirre, P. Villarreal, G. Delgado-Barrio, Alexander Mitrushchenkov, M. P. de Lara Castells. Unravelling Coriolis temperature-dependent effects on doped helium clusters: Vib-rotational Raman spectra of (3,4He)4-Cl2(X). Chemical Physics Letters, 2013, 555 (1), pp.12-18
10.1016/j.cplett.2012.10.048
Alexander Mitrushchenkov
Accurate ro-vibrational spectra of triatomic molecules with Giant Renner-Teller of linear-bent coupling. 4th CHINESE FRENCH WORKSHOP IN THEORETICAL CHEMISTRY, CFWTC 2013, Jun 2013, Nanjing, China
M.T
Hoang, Julien Yvonnet, Alexander Mitrushchenkov, Gilberte Chambaud. First-principles based multiscale model of piezoelectric nanowires with surface effects. Journal of Applied Physics, 2013, 113 (1), pp.014309
10.1063/1.4773333
M.T
Hoang, Julien Yvonnet, Gilberte Chambaud, Alexander Mitrushchenkov. Multiscale modeling of piezoelectric nanowires with surface effects based on ab initio calculations. 5th Asia Pacific Congress on Computational Mechanics and 4th International Symposium on Computational Mechanics, Dec 2013, Singapore, Singapore
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Houriez, Alexander Mitrushchenkov, Marie Guitou, Gilberte Chambaud. Spectroscopy of H2 physisorbed on a Cu(100) surface. CODECS- Workshop, Apr 2013, MADRID, Spain
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G. Hill, Alexander Mitrushchenkov, K. A. Peterson. Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN. The Journal of Chemical Physics, 2013, 138 (13), pp.134314
10.1063/1.4798638
Gilberte Chambaud, Marie Guitou, Alexander Mitrushchenkov
Dynamic of a physisorbed H2 on a metallic surface. 4th Chinese-French-Workshop-Theoretical-Chemistry, Jun 2013, NANJING, China
Roberto Linguerri, Alexander Mitrushchenkov, R
Tarroni. Accurate calculation of vibronic spectra for triatomic molecules: AlF2 as a case study. AMOC 2012, Anharmonicity in medium-sized molecules and clusters, Apr 2012, Paris-Est Marne-la-Vallée University, France
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F. Aguirre, D. Mateo, Alexander Mitrushchenkov, M. Pi, M. P. de Lara Castells. Helium mediated deposition: Modeling the He−TiO2(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations. The Journal of Chemical Physics, 2012, 136 (12), pp.124703
10.1063/1.3698173
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E. Cotton, J. S. Francisco, Roberto Linguerri, Alexander Mitrushchenkov. Structural and spectroscopic study of the van der Waals complex of CO with HCO(+) and the isoelectronic complex of CS with HCS(+). The Journal of Chemical Physics, 2012, 136 (18), pp.184307
Julien Yvonnet, M
T. Hoang, Alexander Mitrushchenkov, Gilberte Chambaud. Multiscale modeling of piezoelectric nanowires. Fifth US-France symposia of the International Center for Applied Computational Mechanics (ICACM 2012), 2012, New-York, United States
Alexander Mitrushchenkov
Traitement des effets Renner-Teller géants dans les molécules triatomiques. PAMO-JSM, Jul 2012, Metz, France
Alexander Mitrushchenkov, G
Fano, Roberto Linguerri, P. Palmieri. On the importance of orbital localization in QC-DMRG calculations. International Journal of Quantum Chemistry, 2012, 112 (6), pp.1606-1619
10.1002/qua.23173
Roberto Linguerri, Alexander Mitrushchenkov, R
Tarroni. Accurate calculation of vibronic spectra for triatomic molecules: AlF2 as a case study. IMAMPC 2012, International Meeting on Atomic and Molecular Physics and Chemistry, Sep 2012, Pisa, Italy
Alexander Mitrushchenkov, Gilberte Chambaud, Julien Yvonnet, Qi-Chang He, M.T
Hoang. Constructing elastic and electric model of wurtzite nanowires. Beijing-Paris Workshop on Nano and Micro Mechanics, Sep 2012, Marne-la-Vallée, France
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P. de Lara Castells, N. F. Aguirre, Alexander Mitrushchenkov. Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches. Chemical Physics, 2012, 399 (1), pp.272-280
10.1016/j.chemphys.2011.07.013
Julien Yvonnet, Alexander Mitrushchenkov, Gilberte Chambaud, Qi-Chang He, S.-T
Gu. Characterization of surface and nonlinear elasticity in wurtzite ZnO nanowires. Journal of Applied Physics, 2012, 111 (-), pp.124305
10.1063/1.4729545
Alexander Mitrushchenkov
A new general Renner-Teller (including epsilon greater than or similar to 1) spectroscopic formalism for triatomic molecules. The Journal of Chemical Physics, 2012, 136 (2), pp.024108
10.1063/1.3672162
Julien Yvonnet, A
Mitrushchenkov, Gilberte Chambaud, Qi-Chang He. Multiscale modeling of crystalline nanostructures. 10e colloque national en calcul des structures, May 2011, Giens, France. pp.Clé USB
Roberto Linguerri, Alexander Mitrushchenkov, Gilberte Chambaud
Calculs théoriques des propriétés piézoélectriques des nanofils et des surfaces semi-conducteurs ioniques. Journées Modélisation de l'ENS-ENSCP, May 2011, Paris, France
Julien Yvonnet, Alexander Mitrushchenkov, Gilberte Chambaud, Qi-Chang He
Finite element model of ionic nanowires with size-dependent mechanical properties determined by ab initio calculations. Computer Methods in Applied Mechanics and Engineering, 2011, 200 (5-8), pp.614-625
10.1016/j.cma.2010.09.007
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P. de Lara Castells, P. Villarreal, G. Delgado Barrio, Alexander Mitrushchenkov. Microscopic Description of Small Doped He-3 Clusters Through the Full-Configuration-Interaction Nuclear Orbital Approach: The (He-3)(N)-Br-2(X) Case Revisited. International Journal of Quantum Chemistry, 2011, 111 (2), pp.406-415
10.1002/qua.22627
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P. de Lara Castells, Alexander Mitrushchenkov. Collective Bosonic Excitations in Doped para-H(2) Clusters through the Full-Configuration-Interaction Nuclear Orbital Approach. Journal of Physical Chemistry Letters, 2011, 2 (17), pp.2145-2151
10.1021/jz200801r
Julien Yvonnet, Alexander Mitrushchenkov, Qi-Chang He, Gilberte Chambaud
A multiscale procedure combining finite elements and ab initio calculations to model size-dependent mechanical properties of nanowires. 2nd International conference on Material Modeling (ICMM2), 2011, Paris, France
Julien Yvonnet, Alexander Mitrushchenkov, Gilberte Chambaud, Qi-Chang He
A multiscale method for modeling size and surface effects in crystalline nanowires based on finite element and quantum mechanics. 10e Colloque National en Calcul des Structures, 2011, Giens, France. pp.1
Julien Yvonnet, Alexander Mitrushchenkov, Qi-Chang He, Gilberte Chambaud
A multiscale procedure combining finite element and ab initio calculations to model size-dependent mechanical properties of nanowires. Sixth MIT conference on Computational Fluid and Solid Mechanics, 2011, Cambridge, United States. pp.1
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P. de Lara Castells, Alexander Mitrushchenkov. A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave Function Based Study. Journal of Physical Chemistry C, 2011, 115 (35), pp.17540-17557
10.1021/jp203654m
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G. Hill, Alexander Mitrushchenkov, K. E. Yousaf, K. A. Peterson. Accurate ab initio ro-vibronic spectroscopy of the X2Π CCN radical using explicitly correlated methods. The Journal of Chemical Physics, 2011, 135 (14), pp.144309
10.1063/1.3647311
Julien Yvonnet, Alexander Mitrushchenkov, Gilberte Chambaud
Constructing continuum models of ionic nanowires from quantum mechanics computations. IV European Conference on Computational Mechanics, 2010, Paris, France. pp.1
Alexander Mitrushchenkov, Julien Yvonnet, Gilberte Chambaud
Electric and elastic properties of wurtzite nanowires. IMAMPC-2010, Jun 2010, Madrid, Spain
Gilberte Chambaud, Alexander Mitrushchenkov, Roberto Linguerri
Piezoelectric effect from the diatomics MX to the ionic nanowires of AlN, ZnO and M'xZn(1-x)O. 2d Chinese-French Workshop of Theoretical Chemistry, May 2010, Beijing, China
Julien Yvonnet, Alexander Mitrushchenkov, Gilberte Chambaud
A computational method for modelling size and surface effects in crystalline nanowires based on Finite Elements and Quantum mechanics. 16th US National Congress of Theoretical and Applied Mechanics, 2010, State College, United States
Alexander Mitrushchenkov, Gilberte Chambaud, Julien Yvonnet, Qi-Chang He
Towards an elastic model of wurtzite AlN model. Nanotechnology, 2010, 21 (25), pp.255702
10.1088/0957-4484/21/25/255702
Alexander Mitrushchenkov, Roberto Linguerri, Gilberte Chambaud
Piezoelectric Properties of AlN, ZnO, and HgxZn1-xO Nanowires by First-Principles Calculations. Journal of Physical Chemistry C, 2009, 113 (17), pp.6883-6886
10.1021/jp9007015
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P. de Lara Castells, Alexander Mitrushchenkov, G. Delgado-Barrio, P. Villarreal. Using a Jacobi-Davidson "Nuclear Orbital" Method for Small Doped 3He Clusters. Few-Body Systems, 2009, 45 (2-4), pp.233-236
10.1007/s00601-009-0035-6
Alexander Mitrushchenkov, Roberto Linguerri, Pavel Rosmus, John P
Maier. Alternation of the spin-orbit coupling in the 2Pi ground state of HCnS n=1-12 radicals. Molecular Physics, 2009, 107 (15), pp.1549-1553
10.1080/00268970902973842
Gilberte Chambaud, Alexander Mitrushchenkov, Roberto Linguerri
Ionicity : piezoelectric effect from diatomics to the ionic nanowires. Frontiers in Chemistry, Jul 2009, Singapour, Singapore
Alexander Mitrushchenkov, Roberto Linguerri, P
Rosmus, J. P. Maier. Alternation of the spin-orbit coupling in the 2 ground state of HCnS (n=1-12) radicals. Molecular Physics, 2009, 107 (15), pp.1549-1553
10.1080/00268970902973842
Roberto Linguerri, N
Komiha, R. Oswald, Alexander Mitrushchenkov, P. Rosmus. Electronic states of BP, BP(+)BP(-), B(2)P(2), B(2)P(2)(-) and B(2)P(2)(+). Chemical Physics, 2008, 346 (1-3), pp.1-7
10.1016/j.chemphys.2008.01.012
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Goll, Thierry Leininger, F. R. Manby, Alexander Mitrushchenkov, H.-J. Werner, et al.. Local and density fitting approximations within the shortrange/longrange hybrid scheme: application to large non-bonded complexes. Physical Chemistry Chemical Physics, 2008, 10 (23), pp.3353-3357
10.1039/b804672g
K
A. Peterson, Alexander Mitrushchenkov, J. S. Francisco. A theoretical study of the spectroscopic properties of the ground and first excited electronic state of HS2. Chemical Physics, 2008, 346 (1-3), pp.34-44
10.1016/j.chemphys.2008.02.042
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Cressiot, Marie Guitou, A. O. Mitrushchenkov, Gilberte Chambaud. Stability of the HgS molecule and spectroscopy of its low lying electronic states. Molecular Physics, 2007, 105 (9), pp.1207-1216
Alexander Mitrushchenkov, H.-J
Werner. Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals. Molecular Physics, 2007, 105 (9), pp.1239-1249
10.1080/00268970701326978
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Hozoi, U. Birkenheuer, P. Fulde, Alexander Mitrushchenkov, H. Stoll. Ab initio wave function-based methods for excited states in solids: Correlation corrections to the band structure of ionic oxides. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2007, 76 (8), pp.085109
10.1103/PhysRevB.76.085109
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O. Mitrushenkov, Roberto Linguerri, P. Palmieri, G. Fano. Quantum chemistry using the density matrix renormalization group II. The Journal of Chemical Physics, 2003, 119 (8), pp.4148
Alexander Mitrushchenkov, G
Fano, F. Ortolani, Roberto Linguerri, P. Palmieri. Quantum chemistry using the density matrix renormalization group. The Journal of Chemical Physics, 2001, 115 (15), pp.6815
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