Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Dmitry M. Medvedev"'
Autor:
Alexey I. Vylkov, Artem P. Tarutin, Dmitry M. Medvedev, Andrey S. Farlenkov, Julia G. Lyagaeva
Publikováno v:
Ceramics International. 45:16105-16112
In order to overcome different tasks related to the thermal and chemical compatibility of functional solid oxide electrochemical cell materials, including those based on proton-conducting electrolytes, the search for new potential oxygen/steam electr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79779b0ca3fc899af3b9e5df72f514b4
https://doi.org/10.1016/j.ceramint.2019.05.127
https://doi.org/10.1016/j.ceramint.2019.05.127
Autor:
E. Pikalova, Dmitry M. Medvedev, Julia G. Lyagaeva, Panagiotis Tsiakaras, Anatoly Demin, Nikolai Danilov
Publikováno v:
Materials.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::38de4b28f6488ff308cf5176df319772
https://doi.org/10.18690/978-961-286-056-1.3
https://doi.org/10.18690/978-961-286-056-1.3
Publikováno v:
Molecular Physics. 104:73-81
High-level multi-reference, configuration interaction calculations are performed on the CH3 system. Based on these results, an analytical, global potential energy surface capable of describing the H2 + CH(2Π) → H + CH2( 3B1) reaction is developed.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1e7d53524774e906ed3ce59dffcc8a55
https://doi.org/10.1080/00268970500238663
https://doi.org/10.1080/00268970500238663
Publikováno v:
Computer Physics Communications. 166:94-108
We present an approach to parallel iterative four-atom quantum mechanics calculations in a computing environment of distributed memory nodes, each node consisting of a group of processors with a shared memory. We parallelize the action of the Hamilto
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5563075c8983ec3f71533f7cde90ea3b
https://doi.org/10.1016/j.cpc.2004.11.001
https://doi.org/10.1016/j.cpc.2004.11.001
Publikováno v:
International Journal of Quantum Chemistry. 102:473-479
In a recent study, the internal electron transfer in bovine heart cytochrome c oxidase (CcO) was examined using the tunneling currents method at the extended Huckel level of electronic structure. No internal water was present in the published structu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2eca0a852b36ad9f8bf776be9f38d6ae
https://doi.org/10.1002/qua.20375
https://doi.org/10.1002/qua.20375
Publikováno v:
Molecular Biology and Evolution. 19:406-415
A theoretical study of electron transfer (ET) pathways in a recently crystallized Clostridium acidurici ferredoxin is reported. The electronic structure of the protein complex is treated at the semiempirical extended Huckel level, and the tunneling p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a2efa16c1a56ecfbee2306972bf87381
https://doi.org/10.1093/oxfordjournals.molbev.a004095
https://doi.org/10.1093/oxfordjournals.molbev.a004095
Publikováno v:
Journal of Theoretical Biology. 210:237-248
Photolyase is an enzyme that catalyses photorepair of thymine dimers in UV damaged DNA by electron transfer reaction. The structure of the photolyase/DNA complex is unknown at present. Using crystal structure coordinates of the substrate-free enzyme
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec71abc7791dfe3239f08358192a9d57
https://doi.org/10.1006/jtbi.2001.2291
https://doi.org/10.1006/jtbi.2001.2291
Publikováno v:
Journal of the American Chemical Society. 122:6571-6582
Results of a study of internal electron transfer in bovine heart cytochrome c oxidase with the method of tunneling currents are presented. Electronic structure of the protein complex is treated at the semiempirical extended Huckel level. Two distinct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9f5361e6ddaf7dd9ba62c8e70f5f9dab
https://doi.org/10.1021/ja0000706
https://doi.org/10.1021/ja0000706
Publikováno v:
Journal of the American Chemical Society. 122:1057-1065
Photolyase is an enzyme that catalyzes photorepair of thymine dimers in UV damaged DNA by electron-transfer reaction. We docked a thymine dimer to photolyase catalytic site, using crystal structure coordinates of the substrate-free enzyme from Escher
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::120f29621f62ed8eb2f793a92afa5268
https://doi.org/10.1021/ja993784t
https://doi.org/10.1021/ja993784t
Autor:
Dmitry M. Medvedev, Stephen K. Gray
Publikováno v:
The Journal of chemical physics. 120(19)
Based on the formalism of Miller, Schwartz, and Tromp [J. Chem. Phys. 79, 4889(1983)], we derive a new expression for the thermal rate constant for a chemical reaction. The expression involves an unperturbed, i.e., reactant or product channel Boltzma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db04e0b5b9f594a11a485a942819cf15
https://pubmed.ncbi.nlm.nih.gov/15267840
https://pubmed.ncbi.nlm.nih.gov/15267840