Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Grigory Kolesov"'
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
Abstract We utilize real-time time-dependent density functional theory and Ehrenfest dynamics scheme to investigate excited-state nonadiabatic dynamics of ligand dissociation of cobalt tricarbonyl nitrosyl, Co(CO)3NO, which is a precursor used for co
Externí odkaz:
https://doaj.org/article/90e48a69acf64eaaa1daff6ab0c281af
Publikováno v:
Journal of Chemical Theory and Computation. 15:6036-6045
Reliable and robust convergence to the electronic ground state within density functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in many systems of interest. In such cases, charge sloshing can delay or completely hinder the co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1befdf10eb831aa225a8efa979248b63
https://doi.org/10.1021/acs.jctc.9b00617
https://doi.org/10.1021/acs.jctc.9b00617
Publikováno v:
Scientific Reports
Scientific reports, vol 11, iss 1
Scientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
Scientific reports, vol 11, iss 1
Scientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
We utilize real-time time-dependent density functional theory and Ehrenfest dynamics scheme to investigate excited-state nonadiabatic dynamics of ligand dissociation of cobalt tricarbonyl nitrosyl, Co(CO)3NO, which is a precursor used for cobalt grow
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8223d403af88c5b23999a8898e25edd4
https://doi.org/10.1038/s41598-021-88243-2
https://doi.org/10.1038/s41598-021-88243-2
Publikováno v:
MRS Advances. 2:811-816
Electron transfer in molecular wires are of fundamental importance for a range of optoelectronic applications. The impact of electronic coherence and ionic vibrations on transmittance are of great importance to determine the mechanisms, and subsequen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2974df61d15f07811579ae1832120470
https://doi.org/10.1557/adv.2017.157
https://doi.org/10.1557/adv.2017.157
Grover's algorithm is one of the most famous algorithms which explicitly demonstrates how the quantum nature can be utilized to accelerate the searching process. In this work, Grover's quantum search problem is mapped to a time-optimal control proble
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42e42f4941dcc4bf68db0f5133ff4c3c
http://arxiv.org/abs/1908.09886
http://arxiv.org/abs/1908.09886
Autor:
Efthimios Kaxiras, Cong Wang, Mahesh J. Thalavitiya Acharige, Zhe Kan, Qinghua Zhu, Zibo Wang, Haizhou Ren, Grigory Kolesov, Marina Ruths, Qing Zhang, Guiqin Li, Ming Zeng, Mengyan Shen, David K. Ryan, Eric Mazur
Publikováno v:
Chemical Physics Letters. 739:136985
We report a robust and low-cost cobalt/cobalt oxide (Co/CoO) nanostructured photo-catalyst for the synthesis of carbon dioxide and water into different hydrocarbons ranging from propane (C3H8) to pentadecane (C15H32) at an average solar-to-chemical e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7e003bb2217dd26be9e6c5048754bced
https://doi.org/10.1016/j.cplett.2019.136985
https://doi.org/10.1016/j.cplett.2019.136985
Publikováno v:
Physical Review B. 98
We introduce a method to carry out zero-temperature calculations within density functional theory (DFT) but without relying on the Born-Oppenheimer (BO) approximation for the ionic motion. Our approach is based on the finite-temperature many-body pat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b53176e9c359d264ca54138a18821432
https://doi.org/10.1103/physrevb.98.195112
https://doi.org/10.1103/physrevb.98.195112
Autor:
Keisuke Kojima, Eiji Nakai, Koichi Akiyama, Andrew Knyazev, Grigory Kolesov, Hiroyuki Kawahara, Chungwei Lin, Joseph Katz
Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density approximation (LDA) or generalized gradien
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7989cf08dc8f8ac40267ea5487d7ce6c
Autor:
Grigory Kolesov, Dmitry Vinichenko, Georgios A. Tritsaris, Efthimios Kaxiras, Cynthia M. Friend
Publikováno v:
The Journal of Physical Chemistry Letters. 6:1624-1627
Light-driven chemical reactions on semiconductor surfaces have potential for addressing energy and pollution needs through efficient chemical synthesis; however, little is known about the time evolution of excited states that determine reaction pathw
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4345a2be434bfcf793099a7d3f1e3c50
https://doi.org/10.1021/acs.jpclett.5b00429
https://doi.org/10.1021/acs.jpclett.5b00429
Publikováno v:
Physical Review B. 96
Small polaron formation in transition metal oxides, like the prototypical material rutile ${\mathrm{TiO}}_{2}$, remains a puzzle and a challenge to simple theoretical treatment. In our combined experimental and theoretical study, we examine this prob
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7e3ad1755ee5a3d5dcebf5c06050e3b8
https://doi.org/10.1103/physrevb.96.195165
https://doi.org/10.1103/physrevb.96.195165