All Stories

  1. An embedded cluster CASPT2 study of the Ce:YVO4 spectrum

    Article • The Journal of Chemical Physics, September 2023, American Institute of Physics

    valera veryazov

  2. Modern quantum chemistry with [Open]Molcas

    Article • The Journal of Chemical Physics, June 2020, American Institute of Physics

    Veniamin Borin, Professor Nicolas Ferré, Michael Odelius, Thomas Pedersen, Markus Reiher, Luis Seijo, valera veryazov, irene conti, Igor Schapiro, Dr. Dumitru-Claudiu Sergentu

  3. Pyridine-cyanoanthracene bonded exciplex

    Article • January 2019, American Institute of Physics

    valera veryazov

  4. New compact density matrix averaged ANO basis sets for relativistic calculations

    Article • The Journal of Chemical Physics, November 2018, American Institute of Physics

    valera veryazov

  5. In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study

    Article • Frontiers in Chemistry, December 2017, Frontiers

    valera veryazov

  6. Automatic procedure for generating symmetry adapted wavefunctions

    Article • Journal of Cheminformatics, February 2017, Springer Science + Business Media

    valera veryazov

  7. Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens

    Article • Journal of Chemistry and Chemical Engineering, January 2017, David Publishing Company

    valera veryazov

  8. The electronic structure of negatively charged fullerenes: From monomers to dimers

    Article • January 2017, American Institute of Physics

    valera veryazov

  9. Multiconfigurational Quantum Chemistry

    Article • August 2016, Wiley

    valera veryazov

  10. Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory

    Article • Journal of Chemical Theory and Computation, April 2016, American Chemical Society (ACS)

    valera veryazov

  11. crystal structure of C-S-H

    Article • Zeitschrift für Physikalische Chemie, January 2016, De Gruyter

    valera veryazov

  12. The dipeptide conformations of all twenty amino acid types in the context of biosynthesis

    Article • SpringerPlus, November 2015, Springer Science + Business Media

    valera veryazov

  13. Luscus: molecular viewer and editor for MOLCAS

    Article • Journal of Cheminformatics, April 2015, Springer Science + Business Media

    valera veryazov

  14. Atomistic modeling of crystal structure of Ca1.67SiHx

    Article • Cement and Concrete Research, January 2015, Elsevier

    valera veryazov

  15. Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions

    Article • International Journal of Quantum Chemistry, October 2013, Wiley

    valera veryazov

  16. A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package

    Article • Journal of Computational Chemistry, September 2013, Wiley

    valera veryazov

  17. The preferred conformation of dipeptides in the context of biosynthesis

    Article • The Science of Nature, August 2013, Springer Science + Business Media

    valera veryazov

  18. Parallelization of a multiconfigurational perturbation theory

    Article • Journal of Computational Chemistry, June 2013, Wiley

    valera veryazov

  19. The binatural orbitals of electronic transitions

    Article • Molecular Physics, October 2012, Taylor & Francis

    valera veryazov

  20. MOLCAS-a software for multiconfigurational quantum chemistry calculations

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, September 2012, Wiley

    valera veryazov

  21. How to select active space for multiconfigurational quantum chemistry?

    Article • International Journal of Quantum Chemistry, April 2011, Wiley

    valera veryazov

  22. Utilizing high performance computing for chemistry: parallel computational chemistry

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    valera veryazov

  23. MOLCAS 7: The Next Generation

    Article • Journal of Computational Chemistry, June 2009, Wiley

    Markus Reiher, valera veryazov

  24. Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds

    Article • Inorganic Chemistry, December 2008, American Chemical Society (ACS)

    valera veryazov

  25. Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole

    Article • The Journal of Physical Chemistry, November 2008, American Chemical Society (ACS)

    valera veryazov

  26. New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

    Article • The Journal of Physical Chemistry A, November 2008, American Chemical Society (ACS)

    valera veryazov

  27. A Combined Theoretical and Experimental Study of Simple Terminal Group 6 Nitride and Phosphide NMX3and PMX3Molecules

    Article • The Journal of Physical Chemistry A, September 2008, American Chemical Society (ACS)

    valera veryazov

  28. Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study

    Article • Journal of Molecular Structure THEOCHEM, April 2007, Elsevier

    valera veryazov

  29. A theoretical study of singlet low-energy excited states of the benzene dimer

    Article • Chemical Physics Letters, August 2006, Elsevier

    valera veryazov

  30. How accurate is the CASPT2 method?

    Article • Physical Chemistry Chemical Physics, January 2006, Royal Society of Chemistry

    valera veryazov

  31. New Relativistic ANO Basis Sets for Transition Metal Atoms

    Article • The Journal of Physical Chemistry A, July 2005, American Chemical Society (ACS)

    valera veryazov

  32. New relativistic ANO basis sets for actinide atoms

    Article • Chemical Physics Letters, June 2005, Elsevier

    valera veryazov

  33. Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers

    Article • Theoretical Chemistry Accounts, March 2004, Springer Science + Business Media

    valera veryazov

  34. 2MOLCAS as a development platform for quantum chemistry software

    Article • International Journal of Quantum Chemistry, January 2004, Wiley

    valera veryazov

  35. Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set

    Article • The Journal of Physical Chemistry A, December 2003, American Chemical Society (ACS)

    valera veryazov

  36. MOLCAS: a program package for computational chemistry

    Article • Computational Materials Science, October 2003, Elsevier

    valera veryazov