Detalhe da pesquisa
1.
Charge transfer as a mechanism for chlorophyll fluorescence concentration quenching.
Proc Natl Acad Sci U S A
; 120(5): e2210811120, 2023 Jan 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-36689657
2.
Informing geometric deep learning with electronic interactions to accelerate quantum chemistry.
Proc Natl Acad Sci U S A
; 119(31): e2205221119, 2022 08 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-35901215
3.
An efficient protocol for excited states of large biochromophores.
J Chem Phys
; 158(2): 024107, 2023 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36641400
4.
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol.
Int J High Perform Comput Appl
; 37(1): 28-44, 2023 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-36647365
5.
Polaritonic effects in the vibronic spectrum of molecules in an optical cavity.
J Chem Phys
; 156(20): 204119, 2022 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35649846
6.
Reliable transition properties from excited-state mean-field calculations.
J Chem Phys
; 154(12): 124106, 2021 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33810673
7.
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy.
J Chem Phys
; 155(20): 204103, 2021 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34852495
8.
Projection-Based Wavefunction-in-DFT Embedding.
Acc Chem Res
; 52(5): 1359-1368, 2019 05 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30969117
9.
Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing.
J Chem Phys
; 153(12): 124102, 2020 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33003738
10.
OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features.
J Chem Phys
; 153(12): 124111, 2020 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33003742
11.
Coupling electrons and vibrations in molecular quantum chemistry.
J Chem Phys
; 153(21): 214114, 2020 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33291918
12.
The Molpro quantum chemistry package.
J Chem Phys
; 152(14): 144107, 2020 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32295355
13.
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.
J Chem Inf Model
; 59(5): 2063-2078, 2019 05 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30794388
14.
Even-handed subsystem selection in projection-based embedding.
J Chem Phys
; 149(14): 144101, 2018 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30316266
15.
How Markovian is exciton dynamics in purple bacteria?
J Chem Phys
; 146(12): 124113, 2017 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28388114
16.
Correcting density-driven errors in projection-based embedding.
J Chem Phys
; 146(8): 084113, 2017 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28249446
17.
Accurate thermochemistry from explicitly correlated distinguishable cluster approximation.
J Chem Phys
; 142(6): 064111, 2015 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25681891
18.
Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set.
J Chem Phys
; 143(2): 024105, 2015 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26178088
19.
Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces.
J Chem Phys
; 143(10): 102601, 2015 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26373993
20.
Density fitting for three-electron integrals in explicitly correlated electronic structure theory.
J Chem Phys
; 140(4): 044118, 2014 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-25669516