Valera Veryazov
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- 2013
-
Mark
MOLCAS-a software for multiconfigurational quantum chemistry calculations
(
- Contribution to journal › Article
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Mark
A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package.
(
- Contribution to journal › Article
- 2012
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Mark
The binatural orbitals of electronic transitions
(
- Contribution to journal › Article
- 2011
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Mark
How to Select Active Space for Multiconfigurational Quantum Chemistry?
(
- Contribution to journal › Article
- 2010
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Mark
Utilizing high performance computing for chemistry: parallel computational chemistry
(
- Contribution to journal › Article
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Mark
Software News and Update MOLCAS 7: The Next Generation
(
- Contribution to journal › Scientific review
- 2008
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Mark
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds
(
- Contribution to journal › Article
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Mark
New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(45). p.11431-11435(
- Contribution to journal › Article
-
Mark
Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole
(
- Contribution to journal › Article
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Mark
A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(35). p.8030-8037(
- Contribution to journal › Article