Detalhe da pesquisa
1.
Hot carrier multiplication in plasmonic photocatalysis.
Proc Natl Acad Sci U S A
; 118(20)2021 05 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-33972426
2.
A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates.
J Chem Phys
; 158(2): 024112, 2023 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36641392
3.
Exploring torsional conformer space with physical prior mean function-driven meta-Gaussian processes.
J Chem Phys
; 159(21)2023 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38051097
4.
Large Pressure Effects Caused by Internal Rotation in the s-cis-syn-Acrolein Stabilized Criegee Intermediate at Tropospheric Temperature and Pressure.
J Am Chem Soc
; 144(11): 4828-4838, 2022 Mar 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-35262353
5.
Reaction of SO3 with HONO2 and Implications for Sulfur Partitioning in the Atmosphere.
J Am Chem Soc
; 144(20): 9172-9177, 2022 05 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-35576167
6.
First-Principles Insights into Plasmon-Induced Catalysis.
Annu Rev Phys Chem
; 72: 99-119, 2021 Apr 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-33267646
7.
Geometry meta-optimization.
J Chem Phys
; 156(13): 134109, 2022 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35395877
8.
Atmospheric Kinetics: Bimolecular Reactions of Carbonyl Oxide by a Triple-Level Strategy.
J Am Chem Soc
; 143(22): 8402-8413, 2021 06 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34029069
9.
Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere.
Proc Natl Acad Sci U S A
; 115(24): 6135-6140, 2018 06 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-29844185
10.
Enabling Lithium Metal Anode in Nonflammable Phosphate Electrolyte with Electrochemically Induced Chemical Reactions.
Angew Chem Int Ed Engl
; 60(35): 19183-19190, 2021 Aug 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-33928733
11.
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds.
J Phys Chem A
; 124(47): 9757-9770, 2020 Nov 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-33180508
12.
Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles.
J Am Chem Soc
; 141(34): 13320-13323, 2019 08 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31393711
13.
Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry.
J Am Chem Soc
; 141(1): 611-617, 2019 Jan 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-30543103
14.
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory.
Proc Natl Acad Sci U S A
; 113(48): 13606-13611, 2016 11 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-27834727
15.
Relative Rates of Hydrogen Shift Isomerizations Depend Strongly on Multiple-Structure Anharmonicity.
J Am Chem Soc
; 140(50): 17556-17570, 2018 12 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-30468384
16.
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.
Acc Chem Res
; 50(1): 66-73, 2017 01 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-28001359
17.
Effect of energy dependence of the density of states on pressure-dependent rate constants.
Phys Chem Chem Phys
; 20(48): 30475-30479, 2018 Dec 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30511083
18.
How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?
Phys Chem Chem Phys
; 20(35): 23072-23078, 2018 Sep 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30167614
19.
Variational transition state theory: theoretical framework and recent developments.
Chem Soc Rev
; 46(24): 7548-7596, 2017 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-29165460
20.
On the Upper Limits of Oxidation States in Chemistry.
Angew Chem Int Ed Engl
; 57(12): 3242-3245, 2018 03 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-29314484