Zobrazeno 1 - 10
of 39
pro vyhledávání: '"Benjamin Rudshteyn"'
Autor:
Guangqi Li, Art D. Bochevarov, James Shee, Dilek Coskun, Benjamin Rudshteyn, John L. Weber, Richard A. Friesner
Publikováno v:
Journal of Chemical Theory and Computation. 16:2109-2123
Density functional theory (DFT) is known to often fail when calculating thermodynamic values, such as ionization potentials (IPs), due to nondynamical error (i.e., the self-interaction term). Localized orbital corrections (LOCs), derived from assigni
Autor:
Richard A. Friesner, Zhang S, Devlaminck Pa, Dilek Coskun, James Shee, David R. Reichman, John L. Weber, Benjamin Rudshteyn
Publikováno v:
J Chem Theory Comput
The accurate ab initio prediction of ionization energies is essential to understanding the electrochemistry of transition metal complexes in both materials science and biological applications. However, such predictions have been complicated by the sc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5919087bbaafc6afa0bdc623ef2dbd25
https://doi.org/10.26434/chemrxiv.14751684.v1
https://doi.org/10.26434/chemrxiv.14751684.v1
Autor:
David R. Reichman, Benjamin Rudshteyn, Richard A. Friesner, Evan J. Arthur, James Shee, Shiwei Zhang
Publikováno v:
Journal of Chemical Theory and Computation. 15:2346-2358
The bond dissociation energies of a set of 44 3 d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N, O, F, Cl
Autor:
Ethan A. Perets, Charles A. Schmuttenmaer, Benjamin Rudshteyn, Katherine J. Fisher, Jacob A. Spies, Victor S. Batista, Gary W. Brudvig
Publikováno v:
Chemical Society Reviews. 48:1865-1873
As the challenges in science increase in scope and interdisciplinarity, collaboration becomes increasingly important. Our groups have maintained close collaborations for solar fuels research over the past decade. Based on this experience, we discuss
Publikováno v:
Inorganic Chemistry. 57:15474-15480
A computational inverse design method suitable to assist the development and optimization of molecular catalysts is introduced. Catalysts are obtained by continuous optimization of "alchemical" candidates in the vicinity of a reference catalyst with
Autor:
Benjamin Rudshteyn, Tianquan Lian, Melissa L. Clark, Pablo E. Videla, Christopher J. Miller, Jia Song, Victor S. Batista, Clifford P. Kubiak, Aimin Ge
Publikováno v:
Journal of the American Chemical Society. 140:17643-17655
Attaching molecular catalysts to metal and semiconductor electrodes is a promising approach to developing new catalytic electrodes with combined advantages of molecular and heterogeneous catalysts. However, the effect of the interfacial electric fiel
Autor:
Richard A. Friesner, David R. Reichman, Benjamin Rudshteyn, Manoj Kumar, Joseph S. Francisco, Charles E. Miller, James Shee
Publikováno v:
J Am Chem Soc
Accurately characterizing isoprene ozonolysis continues to challenge atmospheric chemists. The reaction is believed to be a spontaneous, concerted cycloaddition. However, little information is available about the entrance channel and isoprene-ozone c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15fb40e0863b21052f8aabd8093f02d4
https://europepmc.org/articles/PMC7609128/
https://europepmc.org/articles/PMC7609128/
Autor:
Benjamin Rudshteyn, Evan J. Arthur, Richard A. Friesner, James Shee, John L. Weber, Shiwei Zhang, David R. Reichman, Dilek Coskun
Transition metal complexes are ubiquitous in biology and chemical catalysis, yet they remain difficult to accurately describe with ab initio methods due to the presence of a large degree of dynamic electron correlation, and, in some cases, strong sta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9548b0cee880afcea3879314be799eed
http://arxiv.org/abs/2001.07261
http://arxiv.org/abs/2001.07261
Autor:
Hannah M. C. Lant, Brandon Q. Mercado, Gary W. Brudvig, Benjamin Rudshteyn, Ke R. Yang, Katherine J. Fisher, Robert H. Crabtree, Victor S. Batista
Publikováno v:
ACS Catalysis. 8:7952-7960
We investigate the mechanism of water oxidation catalyzed by the CuII(pyalk)2 complex, combining density functional theory with experimental measurements of turnover frequencies, UV–visible spectra, H/D kinetic isotope effects (KIEs), electrochemic
Publikováno v:
The Journal of Physical Chemistry C. 122:13944-13952
Monolayers of fac-Re(4,4′-dicarboxyl-2,2′-bipyridine)(CO)3Cl (ReC0A) complexes, covalently bound to TiO2-terminated SrTiO3 (100) (STO) single crystals, were studied by both vibrational Sum Frequency Generation (SFG) spectroscopy and Density Funct