Krylov AI - Search Results

1

The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces.

Koziol L, Wang Y, Braams BJ, Bowman JM, Krylov AI. Koziol L, et al. Among authors: krylov ai. J Chem Phys. 2008 May 28;128(20):204310. doi: 10.1063/1.2925452. J Chem Phys. 2008. PMID: 18513022

2

Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene.

Levchenko SV, Krylov AI. Levchenko SV, et al. Among authors: krylov ai. J Chem Phys. 2004 Jan 1;120(1):175-85. doi: 10.1063/1.1630018. J Chem Phys. 2004. PMID: 15267275

3

Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions.

Levchenko SV, Wang T, Krylov AI. Levchenko SV, et al. Among authors: krylov ai. J Chem Phys. 2005 Jun 8;122(22):224106. doi: 10.1063/1.1877072. J Chem Phys. 2005. PMID: 15974650

4

Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations.

Slipchenko LV, Krylov AI. Slipchenko LV, et al. Among authors: krylov ai. J Chem Phys. 2005 Aug 22;123(8):084107. doi: 10.1063/1.2006091. J Chem Phys. 2005. PMID: 16164282

5

The effect of substituents on electronic states' ordering in meta-xylylene diradicals: qualitative insights from quantitative studies.

Wang T, Krylov AI. Wang T, et al. Among authors: krylov ai. J Chem Phys. 2005 Sep 8;123(10):104304. doi: 10.1063/1.2018645. J Chem Phys. 2005. PMID: 16178594

6

Beyond vinyl: electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon radicals.

Koziol L, Levchenko SV, Krylov AI. Koziol L, et al. Among authors: krylov ai. J Phys Chem A. 2006 Mar 2;110(8):2746-58. doi: 10.1021/jp055375r. J Phys Chem A. 2006. PMID: 16494386

7

Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation.

Mozhayskiy VA, Babikov D, Krylov AI. Mozhayskiy VA, et al. Among authors: krylov ai. J Chem Phys. 2006 Jun 14;124(22):224309. doi: 10.1063/1.2204602. J Chem Phys. 2006. PMID: 16784276

8

Photodissociation dynamics of the NO dimer. I. Theoretical overview of the ultraviolet singlet excited states.

Levchenko SV, Reisler H, Krylov AI, Gessner O, Stolow A, Shi H, East AL. Levchenko SV, et al. Among authors: krylov ai. J Chem Phys. 2006 Aug 28;125(8):084301. doi: 10.1063/1.2222355. J Chem Phys. 2006. PMID: 16965006

9

Theoretical and experimental investigations of the electronic Rydberg states of diazomethane: assignments and state interactions.

Fedorov I, Koziol L, Li G, Parr JA, Krylov AI, Reisler H. Fedorov I, et al. Among authors: krylov ai. J Phys Chem A. 2007 May 31;111(21):4557-66. doi: 10.1021/jp071590r. Epub 2007 May 5. J Phys Chem A. 2007. PMID: 17480063

10

The 1,2,3-tridehydrobenzene triradical: 2B or not 2B? The answer is 2A!

Koziol L, Winkler M, Houk KN, Venkataramani S, Sander W, Krylov AI. Koziol L, et al. Among authors: krylov ai. J Phys Chem A. 2007 Jun 14;111(23):5071-80. doi: 10.1021/jp0714522. Epub 2007 May 23. J Phys Chem A. 2007. PMID: 17518455

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