List of Publications of V.Veryazov

  1. R.A.Evarestov, V.A.Veryazov, A.V.Leko. Simplifying the self-consistent procedure in crystal electronic-structure calculations Journal of Structural Chemistry, 28/5, 810-812, 1987.

  2. R.A.Evarestov, V.A.Veryazov, A.V.Leko. The cyclically embedded cluster model and its application for the calculations of local centres in graphite. I. The comparison of the cyclically embedded cluster and quasimolecular large unit cell models. Chemisorption of hydrogen atom on the graphite surface Vestnik Leningradskogo Universiteta, Fizika i Khimiya, 3/18:59-64, 1987.

  3. R.A.Evarestov, V.A.Veryazov, A.V.Leko. The cyclically embedded cluster model and its application for the calculations of local centres in graphite. II. Local centers in models of embedded cluster Vestnik Leningradskogo Universiteta, Fizika i Khimiya 4/25:27-32, 1987.

  4. R.A.Evarestov, A.R.Sokolov, A.V.Leko, V.A.Veryazov. Application of embedded-cluster models in the theory of local centres in graphite. Journal of Physics: Condensed Matter 1:6611-6623, 1989.

  5. R.A.Evarestov, V.A.Veryazov. The electronic structure of copper oxide crystalline compounds. I. LUC-CNDO approach to the electronic structure of Cu2O and CuO crystals. Physica Status Solidi (b), 157:281-291, 1990.

  6. R.A.Evarestov, V.A.Veryazov. The electronic structure of copper oxide crystalline compounds. Part II. Chemical bonding in copper-oxygen crystals Physica Status Solidi (b), 158:201-212, 1990.

  7. V.A.Veryazov, R.A.Evarestov. Electronic structure of point defects on graphite surface Teoreticheskaya i Eksperimentalnaya Khimiya, 26:63-66, 1990.

  8. V.A.Veryazov, R.A.Evarestov. Quantum-chemical definition of the atomic valence in molecules and crystals. Vestnik Leningradskogo Universiteta, Fizika i Khimiya 3/18:38-43, 1990.

  9. V.A.Veryazov, Yu.E.Kitaev, V.P.Smirnov, R.A.Evarestov. Electronic and phonon states in crystalline high-temperature superconductors, in "High-temperature superconductivity", ed. Kiselev A.A., Leningrad, "Mashinostroenie", 446-512, 1990.

  10. R.A.Evarestov, V.A.Veryazov. Quantum-chemical definition of the atomic valence in molecules and crystals. Theoretica Chimica Acta, 81:95-103, 1991.

  11. R.A.Evarestov, V.A.Veryazov. The electronic structure of crystalline lead oxides. Part I. Crystal structure and LUC-CNDO calculations. Physica Status Solidi (b), 165:401-410, 1991.

  12. R.A.Evarestov, V.A.Veryazov. The electronic structure of crystalline lead oxides. Part II. Chemical bonding in the crystalline lead oxides. Physica Status Solidi (b) 165:411-418, 1991.

  13. R.A.Evarestov, V.A.Veryazov. Use of the cyclic model in the description of local properties of composite crystalline oxides. Reviews of Solid State Science 5:415-433, 1991. (reprinted in "Quantum mechanical cluster calculations in solid state studies" ed. by R.W. Grimes, C.R.A. Catlow, A.L.Shluger, Singapore, World Scientific Publ., 355-373, 1992)

  14. V.A.Veryazov, R.A.Evarestov. Chemical bonding and local properties crystalline HTSC Fizika nizkih temperatur, 17:1254-1256, 1991.

  15. R.A.Evarestov, A.V.Leko, I.V.Murin, A.V.Petrov, V.A.Veryazov. Electronic structure of La2O3 and LaF3 crystals. Physica Status Solidi (b), 170:145-153, 1992.

  16. J.Choisnet, R.A.Evarestov, I.I.Tupitsyn, V.A.Veryazov. Electronic structure and chemical bonding in NiO and La2NiO4 crystals. Physica Status Solidi (b) 179:441-451, 1993.

  17. R.A.Evarestov, V.A.Veryazov, I.I.Tupitsyn, V.V.Afanasiev. Electronic structure of crystalline nickel oxides Journal of Electronic Spectroscopy and Related Phenomena, 68:555-563, 1994.

  18. R.A.Evarestov, V.O.Shapovalov, V.A.Veryazov. Electronic structure and chemical bonding in Bi2O3. Physica Status Solidi (b), 183:K15-K17, 1994.

  19. R.A.Evarestov, I.I.Tupitsyn, V.A.Veryazov. Quantum chemical calculations of copper and nickel atomic valency in crystalline oxides. International Journal of Quantum Chemistry 52/2:295-299, 1994.

  20. V.A.Veryazov. Quantum-chemical definition of the atomic valence in molecules and crystals. PhD Dissertation, Department of Quantum Chemistry, St.Petersburg University, St. Petersburg, Russia, 1995.

  21. V.A.Ermoshin, V.A.Veryazov. The electronic structure investigation of bulk and (1010) surface of ZnO Phys. Status Solidi (b) 189/2:K49-K53, 1995.

  22. R.A.Evarestov, D.K.Grigoriev, V.A.Veryazov, A.V.Leko. Local characteristics and electronic structure of fullerenes C60n- and fullerites C60Kn (n=0-4,6). Physics of the Solid State, 37/11:1829-1832, 1995.

  23. V.A.Veryazov, A.M.Dobrotvorsky, A.V.Leko, R.A.Evarestov. Theoretical investigation of the electronic structure and elastic characteristics of diamond. Physics of the Solid State, 38/2:265-271, 1996

  24. Yu.E.Kitaev, L.V.Laisheva, M.F.Limonov, R.A.Evarestov, A.V.Leko, V.A.Veryazov, Yu.S.Grushko, S.G.Kolesnik, S.N.Kolesnik. Phonon and electron states in halogen-fullerene compounds Molecular Materials, 7:217-220, 1996.

  25. J.Choisnet, R.A.Evarestov, I.I.Tupitsyn, V.A.Veryazov. Investigation of the chemical bonding in nickel mixed oxides from electronic structure calculations Journal of Physics and Chemistry of Solids, 57:1839-1850, 1996.

  26. R.A.Evarestov, A.V.Leko, V.A.Veryazov. Hartree-Fock Study of the Chemical Bonding in Crystalline Titanium Oxides: TiO2, Ti2O3, TiO Physica status solidi (b), 203/1:R3-R4, 1997.

  27. R.A.Evarestov, A.V.Leko, V.A.Veryazov. Unrestricted HF Calculations of Crystals with Strongly Correlated d-Electron Subsystem: Chemical Bonding in Ti2O3 Crystal Physica status solidi (b) 210/1:R3, 1998

  28. V.A.Veryazov, A.V.Leko, R.A.Evarestov. Local characteristics of crystal electronic structure in the Hartree-Fock method Physics of the Solid State, 41/8:1286-1290, 1999.

  29. V.A.Veryazov, A.V.Leko, A.I.Panin, R.A.Evarestov. Local Characteristics of the Electronic Structure of Molecular Systems Predicted by the Unrestricted Hartree-Fock Method Russian Journal of Physical Chemistry, 74/1:24-29, 2000.

  30. G. Karlström, R. Lindh, P.-Å. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, L. Seijo. Molcas: a program package for computational chemistry. Computational Material Science, 28:222, 2003.

  31. V. Veryazov, P.-O. Widmark, L. Serrano-Andres, R. Lindh, B. O. Roos. Molcas as a development platform for quantum chemistry softwares. Int. J. Quantum Chem., 100:626-653, 2004.

  32. B. O. Roos, V. Veryazov, P.-O. Widmark. Relativistic ano type basis sets for the alkaline and alkaline earth atoms applied to the ground state potentials for the corresponding dimers. Theor. Chim. Acta, 111:345, 2004.

  33. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark. Main group atoms and dimers studied with a new relativistic ANO basis set. J. Phys. Chem. A, 108:2851, 2004.

  34. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O-Widmark. New relativistic ano basis sets for actinide atoms. Chem. Phys. Letters, 409:295-299, 2005.

  35. B. O. Roos, R. Lindh, P.-Å Malmqvist, V. Veryazov, P.-O. Widmark. New relativistic ano basis sets for transition metal atoms. J. Phys. Chem. A, 109:6575-6579, 2005.

  36. T. Rocha-Rinza, L. De Vico, V. Veryazov, B. O. Roos. A theoretical study of singlet low-energy excited states of the benzene dimer. Chem. Phys. Letters, 426:268-272, 2006.

  37. Z. Azizi, B. O. Roos, V. Veryazov. How accurate is the caspt2 method? Phys. Chem. Chem. Phys., 8:2727-2732, 2006.

  38. V. Kocherbitov, V. Veryazov, O. Soderman. Hydration of Trimethylamine-N-oxide and of Dimethyldodecylamine-N-oxide: An Ab Initio study. J. Mol. Struc.(Theochem), 808 (1-3):111-118, 2007.

  39. H. Masso, V. Veryazov, P.-Å. Malmqvist, B. O. Roos, M. L. Senent. Ab initio characterization of the C5 radical. J. Chem. Phys., 127(15), 2007.

  40. X. Wang, L. Andrews, R. Lindh, V. Veryazov, B. O. Roos. A combined theoretical and experimental study of some simple terminal group 6 nitride and phosphide NMx3, and PMx3 molecules. J. Phys. Chem. A, 112:8030-8037, 2008.

  41. B. O. Roos, V. Veryazov, J. Conradie, P. R. Taylor, A. Ghosh. Not innocent: Verdict from ab initio multiconfigurational second-order perturbation theory on the electronic structure of chloroiron corrole. J. Phys. Chem. B, 112:14099-14102, 2008.

  42. B. O. Roos, R. Lindh, P.-Å Malmqvist, V. Veryazov, P.-O. Widmark, A. C. Borin. New relativistic ANO basis sets for lanthanide atoms with applications to the Ce diatom and LuF3. J. Phys. Chem. A, 112:11431-11435, 2008

  43. G. LaMacchia, L. Gagliardi, F. Aquilante, B. O. Roos, V. Veryazov. Bond length and bond order in one of the shortest Cr-Cr bonds. Inorg. Chem., 47:11455-11457, 2008.

  44. WA de Jong, E. Bylaska, N. Govind, CL Janssen, K. Kowalski, T Muller, IMB Nielsen, HJJ van Dam, V. Veryazov, R Lindh, Utilizing high performance computing for chemistry: parallel computational chemistry, Phys. Chem. Chem. Phys., 12:6896-6920, 2010

  45. F. Aquilante, L. De Vico, N. Ferre, G. Ghigo, P.-A Malmqvist, P. Neogrdy, T. B. Pedersen, M. Pitonak, M. Reiher, B. O. Roos, L. Serrano-Andres, M. Urban, V. Veryazov, R. Lindh. MOLCAS 7: The Next Generation. J. Comput. Chem., 31:224-247, 2010.

  46. V.Veryazov, P-Å Malmqvist, B.O. Roos, How to Select Active Space for Multiconfigurational Quantum Chemistry? Int. J. Quant. Chem., 111:3329-3338, 2011

  47. P-Å Malmqvist, V. Veryazov, The binatural orbitals of electronic transitions, Mol. Phys. , 110:2455-2464, 2012

  48. J.Boström, V. Veryazov, F.Aquilante, T.B.Pedersen, R.Lindh, Analytical gradients of the second-order Moller-Plesset energy using Cholesky. decompositions, Int. J. Quant. Chem. accepted for publication 2013

  49. F. Aquilante, T. Pedersen, V. Veryazov, R. Lindh, MOLCAS - a software for multiconfigurational quantum chemistry calculations Computational Molecular Science, 3, 2013, in press

  50. S. Vancoiile, M. Delcey, V. Vysotskiy, P.-Å. Malmqvist, V. Veryazov, Parallelization of a Multiconfigurational Perturbation Theory, J. Comp. Chem. accepted for publication 2013.