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Your search keyword '"Filatov, Michael"' showing total 10 results
Start Over Author "Filatov, Michael" Search Limiters Peer Reviewed Language english Journal journal of physical chemistry a
10 results on '"Filatov, Michael"'

1. Diradicaloids: description by the spin-restricted, ensemble-referenced Kohn--Sham density functional method

Author

Filatov, Michael and Shaik, Sason

Subjects
Surface energy -- Analysis, Chemistry, Physical and theoretical -- Research, Density functionals -- Usage, Chemicals, plastics and rubber industries
Abstract

A Kohn--Sham-type computational scheme capable of treating systems with strong nondynamic correlation is examined. The experiment results of REKS calculation are compared with the available Kohn--Sham solutions for cases in which the exact density is known, as well as with results of conventional multireference ab initio methods.

Published
2000

2. Understanding the dynamics behind the photoisomerization of a light-driven fluorene molecular rotary motor

Author

Kazaryan, Andranik, Kistemaker, Jos C. M., Schafer, Lars V., Browne, Wesley R., Feringa, Ben L., and Filatov, Michael

Subjects
Olefins -- Chemical properties, Olefins -- Electric properties, Excited state chemistry -- Analysis, Fluorene -- Structure, Fluorene -- Chemical properties, Fluorene -- Optical properties, Isomerization -- Analysis, Molecular dynamics -- Usage, Chemicals, plastics and rubber industries
Published
2010

4. No-pair bonding in coinage metal dimers

Author

Danovich, David and Filatov, Michael

Subjects
Copper -- Chemical properties, Copper -- Atomic properties, Density functionals -- Usage, Gold -- Chemical properties, Gold -- Atomic properties, Silver -- Atomic properties, Silver -- Chemical properties, Substitution reactions -- Analysis, Chemicals, plastics and rubber industries
Published
2008

8. What are the reasons for the kinetic stability of a mixture of H2 and O2?

Author

Filatov, Michael, Reckien, Werner, Peyerimhoff, Sigrid D., and Shaik, Sason

Subjects
Chemical reactions -- Observations, Oxygen -- Research, Hydrogen -- Research, Dynamics -- Research, Chemicals, plastics and rubber industries
Abstract

Research is done on measurements at the (14,10)CASSCF/6-31G** and the MR-(S)DCI/cc-pVTZ levels, which are employed by studying three possible modes of reaction between dioxygen and dihydrogen molecules at the ground triplet state and excited singlet state of O2. In conclusion, the measurements revealed that the lowest singlet state of O2 has very high barriers for reaction and therefore cannot mediate a facile oxidation of H2 in contrast to transition metal oxenide cation catalysts and mono-oxygenase enzymes and the fundamental difference is explained.

Published
2000

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