Výsledky vyhledávání - "Andranik Kazaryan"

Catalytic Oxidation of Water with High-Spin Iron(IV)-Oxo Species

Autor: Evert Jan Baerends, Paola Belanzoni, Andranik Kazaryan, Leonardo Bernasconi

Publikováno v: Bernasconi, L, Kazaryan, A, Belanzoni, P & Baerends, E J 2017, ' Catalytic Oxidation of Water with High-Spin Iron(IV)-Oxo Species : Role of the Water Solvent ', ACS Catalysis, vol. 7, no. 6, pp. 4018-4025 . https://doi.org/10.1021/acscatal.7b00568
ACS Catalysis, 7(6), 4018-4025. American Chemical Society

We use density functional theory (DFT) and ab initio molecular dynamics to study the conversion of H2O into H2O2 in water solution by the FeIVO2+ group under room-temperature and -pressure conditions. We compute the free energy of formation of an O(w

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb78387a4fa0ba4c3ae52d6d2217666d
https://research.vu.nl/en/publications/853cbf53-b341-4bc7-83dc-50a96a9ac2be

Zobrazit plný text záznamu

Ligand Field Effects and the High Spin–High Reactivity Correlation in the H Abstraction by Non-Heme Iron(IV)–Oxo Complexes: A DFT Frontier Orbital Perspective

Autor: Evert Jan Baerends, Andranik Kazaryan

Publikováno v: ACS Catalysis. 5:1475-1488

The electronic structure explanation of H abstraction from aliphatic CH bonds by the ferryl ion, FeIVO2+, has received a great deal of attention. We review the insights that have been gained, in particular into the effect of the spin state. However,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c1792bdbd91863ac22b3e440d2784752
https://doi.org/10.1021/cs501721y

Zobrazit plný text záznamu

Light-induced water splitting by titanium-tetrahydroxide : a computational study

Autor: Rutger A. van Santen, Andranik Kazaryan, Evert Jan Baerends

Publikováno v: Physical Chemistry Chemical Physics, 17(31), 20308-20321. Royal Society of Chemistry

Water oxidation by Ti(OH)4 in the ground and excited states was investigated using density functional (ΔSCF, TDDFT) methods gauged by the coupled cluster (CCSD, CCSD(T)) calculations. O2 and H2 are generated in a reaction sequence that starts with T

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e00d01e7b662969b664a3339aa9d163a
https://doi.org/10.1039/C5CP01812A

Zobrazit plný text záznamu

Understanding the Dynamics Behind the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

Autor: Lars V. Schäfer, Michael Filatov, Wesley R. Browne, Jos C. M. Kistemaker, Ben L. Feringa, Andranik Kazaryan

Publikováno v: The Journal of Physical Chemistry A, 114(15), 5058-5067. AMER CHEMICAL SOC

Light-driven molecular rotary motors derived from chiral overcrowded alkenes represent a broad class of compounds for which photochemical rearrangements lead to large scale motion of one part of the molecule with respect to another. It is this motion

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6c25e8df1b28333f15881e4c7d063b43
https://doi.org/10.1021/jp100609m

Zobrazit plný text záznamu

A first principles study of fluorescence quenching in rhodamine B dimers

Autor: Dani Setiawan, Michael Filatov, Andranik Kazaryan, Muhamad A. Martoprawiro

Publikováno v: Physical Chemistry Chemical Physics, 12(37), 11238-11244. ROYAL SOC CHEMISTRY

Rhodamine B (RhB) is widely used in chemistry and biology due to its high fluorescence quantum yield. In high concentrations, the quantum yield of fluorescence decreases considerably which is attributed to the formation of RhB dimers. In the present

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dee1172cdb227cae5f217a60d40c54e8
https://doi.org/10.1039/c004573j

Zobrazit plný text záznamu

Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn-Sham Method

Autor: Andranik Kazaryan, Jeroen Heuver, Michael Filatov

Publikováno v: The Journal of Physical Chemistry A, 112(50), 12980-12988. AMER CHEMICAL SOC

A time-independent density functional approach to the calculation of excitation energies from the ground states of molecules typified by the strong nondynamic electron correlation is suggested. The new method is based on the use of the spin-restricte

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb1c2fd32fba5a25318670dcd7e43ad6
https://hdl.handle.net/11370/23ab3105-d5df-4a3f-8d16-8e429130b8b4

Zobrazit plný text záznamu

Solvent Induced Enhancement of Enantiomeric Excess: A Case Study of the Henry Reaction with Cinchona Thiourea as the Catalyst

Autor: Andranik Kazaryan, Mojgan Heshmat, Evert Jan Baerends

Publikováno v: Physical Chemistry Chemical Physics-PCCP, 16, 7315-7323. The Royal Society of Chemistry
Heshmat, M, Kazaryan, A K & Baerends, E J 2014, ' Solvent Induced Enhancement of Enantiomeric Excess: A Case Study of the Henry Reaction with Cinchona Thiourea as the Catalyst ', Physical Chemistry Chemical Physics-PCCP, vol. 16, pp. 7315-7323 . https://doi.org/10.1039/c3cp55267e

Enantiomeric excess (ee) in asymmetric catalysis may be strongly dependent on the solvent. The reaction product may range from an almost racemic mixture to an ee of over 90% for different solvents. We study this phenomenon for the C-C coupling reacti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f05876ff8fa53103cb7976f99f39cb21
https://research.vu.nl/en/publications/5a03317d-3d27-4fc5-89fd-0d6c12715d44

Zobrazit plný text záznamu

Akademický článek

Density Functional Study of the Ground and Excited State Potential Energy Surfaces of a Light-Driven Rotary Molecular Motor...

Autor: Andranik Kazaryan, Michael Filatov

Publikováno v: Journal of Physical Chemistry A; Oct2009, Vol. 113 Issue 43, p11630-11634, 5p

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání