Nombre de documents

72

CV de Alexander Mitrushchenkov


Article dans une revue49 documents

  • A. 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, American Institute of Physics, 2017, 146 (1), pp.014304. <10.1063/1.4973457>. <hal-01432786>
  • P. 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, American Physical Society, 2016, 117 (23), pp.237203. <10.1103/PhysRevLett.117.237203>. <hal-01432760>
  • C. 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, Royal Society of Chemistry, 2016, 4 (16), pp.3646-3653. <10.1039/C6TC00468G>. <hal-01331188>
  • A. Belyaev, A. Yakovleva, M. Guitou, A. Mitrushchenkov, A. Spielfiedel, et al.. Model estimates of inelastic calcium-hydrogen collision data for non-LTE stellar atmospheres modeling. Astronomy and Astrophysics - A&A, EDP Sciences, 2016, 587 (16), pp.3646 - 3653. <10.1051/0004-6361/201527651>. <hal-01432745>
  • 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, American Chemical Society, 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>. <hal-01232146>
  • Alexander Mitrushchenkov, V. Brites, Céline Léonard. Simulation of of the A2Sig+-X2Pi absorption and emission spectra of the SiCCl radical. Molecular Physics, Taylor & Francis, 2015, 113, pp.1695-1703. <10.1080/00268976.2015.100570 >. <hal-01178828>
  • E. Bernard, C. Houriez, A. Mitrushchenkov, Marie Guitou, Gilberte Chambaud. Physisorbed H2atCu(100) surface : potential and spectroscopy. Journal of Chemical Physics, 2015, 142, pp.54703. <10.1063/1.4907013>. <hal-01138965>
  • 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. Journal of Chemical Physics, American Institute of Physics, 2015, 143 (19), pp.194701. <10.1063/1.4935511>. <hal-01232150>
  • 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. Journal of Chemical Physics, American Institute of Physics, 2015, SPECIAL TOPIC: ADVANCED ELECTRONIC STRUCTURE METHODS FOR SOLIDS AND SURFACES, 143 (10), pp.102804. <10.1063/1.4919397>. <hal-01149728>
  • 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, Institute of Physics: Hybrid Open Access, 2015, 26, pp.115703. <10.1088/0957-4484/26/11/115703>. <hal-01120178>
  • M. P. De Lara Castells, N. 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, American Institute of Physics, 2015, 1642, pp.69. <10.1063/1.4906632>. <hal-01137340>
  • V. Brites, Alexander Mitrushchenkov, K. Peterson, Céline Léonard. Ab initio ro-vibronic spectroscopy of SiCCl ( X 2Pi). Journal of Chemical Physics, American Institute of Physics, 2014, 141 (--), pp.034305. <10.1063/1.4889933>. <hal-01064533>
  • M. 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. Journal of Chemical Physics, 2014, 141 (15), pp.151102. <10.1063/1.4898430>. <hal-01075401>
  • 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, American Physical Society, 2014, 89 (23), pp.235121. <10.1103/PhysRevB.89.235121>. <hal-01071571>
  • M. 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, American Chemical Society, 2014, 118 (33), pp.6367. <10.1021/jp412765t>. <hal-01071556>
  • Vamshi 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, American Chemical Society, 2014, 53 (10), pp.4833. <10.1021/ic402653f>. <hal-01071569>
  • M.T. Hoang, Julien Yvonnet, Alexander Mitrushchenkov, Gilberte Chambaud. First-principles based multiscale model of piezoelectric nanowires with surface effects. Journal of Applied Physics, American Institute of Physics, 2013, 113 (1), pp.014309. <10.1063/1.4773333>. <hal-00770998>
  • V. Brites, Alexander Mitrushchenkov, Céline Léonard. Study of the X2Π State of the SiCN/SiNC Renner-Teller System. Journal of Chemical Physics, American Institute of Physics, 2013, 138 (10), pp.104311. <10.1063/1.4794050>. <hal-00790174>
  • N. 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, Elsevier, 2013, 555 (1), pp.12-18. <10.1016/j.cplett.2012.10.048>. <hal-00769197>
  • N. Aguirre, P. Villarreal, G. Delgado-Barrio, E. Posada, A. Reyes, et al.. Including nuclear quantum effects into highly correlated electronic structure calculations. Journal of Chemical Physics, American Institute of Physics, 2013, 138 (18), pp.184113. <10.1063/1.4803546>. <hal-00826204>
  • J. G. Hill, Alexander Mitrushchenkov, K. Peterson. Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN. Journal of Chemical Physics, American Institute of Physics, 2013, 138 (13), pp.134314. <10.1063/1.4798638>. <hal-00808497>
  • C. Cotton, J. S. Francisco, Alexander Mitrushchenkov. Structural and spectroscopic study of the linear proton-bound complex of PN with HNP+. Journal of Chemical Physics, American Institute of Physics, 2013, 138 (7), pp.074314. <10.1063/1.4790604>. <hal-00801761>
  • 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, American Institute of Physics, 2012, 111 (-), pp.124305. <10.1063/1.4729545>. <hal-00711329>
  • Alexander Mitrushchenkov, G. Fano, Roberto Linguerri, P. Palmieri. On the importance of orbital localization in QC-DMRG calculations. International Journal of Quantum Chemistry, Wiley, 2012, 112 (6), pp.1606-1619. <10.1002/qua.23173>. <hal-00692624>
  • N. 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. Journal of Chemical Physics, American Institute of Physics, 2012, 136 (12), pp.124703. <10.1063/1.3698173>. <hal-00769196>
  • C. 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(+). Journal of Chemical Physics, American Institute of Physics, 2012, 136 (18), pp.184307. <hal-00712858>
  • Alexander Mitrushchenkov. A new general Renner-Teller (including epsilon greater than or similar to 1) spectroscopic formalism for triatomic molecules. Journal of Chemical Physics, American Institute of Physics, 2012, 136 (2), pp.024108. <10.1063/1.3672162>. <hal-00692875>
  • M. P. De Lara Castells, N. Aguirre, Alexander Mitrushchenkov. Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches. Chemical Physics, Elsevier, 2012, 399 (1), pp.272-280. <10.1016/j.chemphys.2011.07.013>. <hal-00769112>
  • M. 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, Wiley, 2011, 111 (2), pp.406-415. <10.1002/qua.22627>. <hal-00692854>
  • 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, Elsevier, 2011, 200 (5-8), pp.614-625. <10.1016/j.cma.2010.09.007>. <hal-00725390>
  • M. 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, American Chemical Society (ACS), 2011, 2 (17), pp.2145-2151. <10.1021/jz200801r>. <hal-00692819>
  • J. G. Hill, Alexander Mitrushchenkov, K. Yousaf, K. Peterson. Accurate ab initio ro-vibronic spectroscopy of the X2Π CCN radical using explicitly correlated methods. Journal of Chemical Physics, American Institute of Physics, 2011, 135 (14), pp.144309. <10.1063/1.3647311>. <hal-00769195>
  • M. 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, American Chemical Society, 2011, 115 (35), pp.17540-17557. <10.1021/jp203654m>. <hal-00692805>
  • M. P. De Lara Castells, N. Aguirre, P. Villarreal, G. Delgado Barrio, Alexander Mitrushchenkov. 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). Journal of Chemical Physics, American Institute of Physics, 2010, 132 (19), pp.194313. <10.1063/1.3425997>. <hal-00692887>
  • Alexander Mitrushchenkov, Gilberte Chambaud, Julien Yvonnet, Qi-Chang He. Towards an elastic model of wurtzite AlN model. Nanotechnology, Institute of Physics: Hybrid Open Access, 2010, 21 (25), pp.255702. <10.1088/0957-4484/21/25/255702>. <hal-00692224>
  • M. P. De Lara Castells, P. Villarreal, G. Delgado-Barrio, Alexander Mitrushchenkov. An optimized full-configuration-interaction nuclear orbital approach to a "hard-core" interaction problem: Application to 3He(N)-Cl2(B) clusters (N<=4). Journal of Chemical Physics, American Institute of Physics, 2009, 131 (19), pp.194101. <10.1063/1.3263016>. <hal-00769194>
  • M. 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, Springer Verlag, 2009, 45 (2-4), pp.233-236. <10.1007/s00601-009-0035-6>. <hal-00769193>
  • 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, Taylor & Francis, 2009, 107 (15), pp.1549-1553. <10.1080/00268970902973842>. <hal-00513294>
  • 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, Taylor & Francis, 2009, 107 (15), pp.1549-1553. <10.1080/00268970902973842>. <hal-00712847>
  • Alexander Mitrushchenkov, Roberto Linguerri, Gilberte Chambaud. Piezoelectric Properties of AlN, ZnO, and HgxZn1-xO Nanowires by First-Principles Calculations. Journal of Physical Chemistry C, American Chemical Society, 2009, 113 (17), pp.6883-6886. <10.1021/jp9007015>. <hal-00712848>
  • E. Goll, Thierry Leininger, F. 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, Royal Society of Chemistry, 2008, 10 (23), pp.3353-3357. <10.1039/b804672g>. <hal-00769192>
  • K. Peterson, Alexander Mitrushchenkov, J. Francisco. A theoretical study of the spectroscopic properties of the ground and first excited electronic state of HS2. Chemical Physics, Elsevier, 2008, 346 (1-3), pp.34-44. <10.1016/j.chemphys.2008.02.042>. <hal-00769190>
  • 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, Elsevier, 2008, 346 (1-3), pp.1-7. <10.1016/j.chemphys.2008.01.012>. <hal-00712846>
  • L. 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, American Physical Society, 2007, 76 (8), pp.085109. <10.1103/PhysRevB.76.085109>. <hal-00769188>
  • C. Cressiot, Marie Guitou, A. Mitrushchenkov, Gilberte Chambaud. Stability of the HgS molecule and spectroscopy of its low lying electronic states. Molecular Physics, Taylor & Francis, 2007, 105 (9), pp.1207-1216. <hal-00767286>
  • Alexander Mitrushchenkov, H.-J. Werner. Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals. Molecular Physics, Taylor & Francis, 2007, 105 (9), pp.1239-1249. <10.1080/00268970701326978>. <hal-00769186>
  • A. O. Mitrushenkov, Roberto Linguerri, P. Palmieri, G. Fano. Quantum chemistry using the density matrix renormalization group II. Journal of Chemical Physics, American Institute of Physics, 2003, 119 (8), pp.4148. <hal-00770638>
  • Alexander Mitrushchenkov, G. Fano, F. Ortolani, Roberto Linguerri, P. Palmieri. Quantum chemistry using the density matrix renormalization group. Journal of Chemical Physics, American Institute of Physics, 2001, 115 (15), pp.6815. <hal-00770619>
  • M. P. De Lara Castells, Alexander Mitrushchenkov, P. Palmieri, Frédéric Le Quéré, Céline Léonard, et al.. Spin-dependent and coriolis interactions by an improved configuration interaction treatment: predissociation of excited fine structure levels of OH/OD.. Molecular Physics, Taylor & Francis, 2000, 98 (21), pp.1713--1727. <hal-00722008>

Communication dans un congrès23 documents

  • 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. <hal-01091102>
  • 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, Oct 2014, Madrid, Spain. 2014. <hal-01081746>
  • Gilberte Chambaud, E. Bernard, C. Houriez, A. Mitrushchenkov, Marie Guitou. Spectroscopy of physisorbed molecules. Advances in Computational Spectroscopy CODECS 2014, Oct 2014, Bratislava, Slovakia. 2014. <hal-01081752>
  • C. Houriez, Alexander Mitrushchenkov, Marie Guitou, Gilberte Chambaud. Spectroscopy of H2 physisorbed on a Cu(100) surface. CODECS- Workshop, Apr 2013, MADRID, Spain. <hal-00813013>
  • 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. 2013. <hal-01081755>
  • 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. <hal-00832493>
  • 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. 2013. <hal-00919516>
  • 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. <hal-00833693>
  • 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. <hal-00711418>
  • 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. <hal-00826219>
  • Alexander Mitrushchenkov. Traitement des effets Renner-Teller géants dans les molécules triatomiques. PAMO-JSM, Jul 2012, Metz, France. <hal-00826214>
  • 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. <hal-00828907>
  • 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. <hal-00828897>
  • 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, 2011. <hal-00712593>
  • 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, 2011. <hal-00592702>
  • 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. <hal-00711537>
  • 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. <hal-00711419>
  • 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. <hal-00828914>
  • 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. <hal-00711557>
  • 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. <hal-00711421>
  • Alexander Mitrushchenkov, Julien Yvonnet, Gilberte Chambaud. Electric and elastic properties of wurtzite nanowires. IMAMPC-2010, Jun 2010, Madrid, Spain. <hal-00826226>
  • 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. <hal-00818842>
  • Gilberte Chambaud, Alexander Mitrushchenkov, Roberto Linguerri. Ionicity : piezoelectric effect from diatomics to the ionic nanowires. Frontiers in Chemistry, Jul 2009, Singapour, Singapore. <hal-00818839>