Detalhe da pesquisa
1.
Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites.
J Chem Inf Model
; 64(9): 3912-3922, 2024 May 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38648614
2.
Density functional theory of waterwith the machine-learned DM21 functional.
J Chem Phys
; 156(16): 161103, 2022 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35490008
3.
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
J Chem Phys
; 155(8): 084801, 2021 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34470363
4.
Ab Initio Approach to Femtosecond Stimulated Raman Spectroscopy: Investigating Vibrational Modes Probed in Excited-State Relaxation of Quaterthiophenes.
J Phys Chem A
; 124(31): 6356-6362, 2020 Aug 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32662999
5.
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3.
J Comput Chem
; 38(12): 869-882, 2017 05 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28233907
6.
Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density Functionals.
J Chem Theory Comput
; 20(1): 49-67, 2024 Jan 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-38150541
7.
Excited State Rotational Freedom Impacts Viscosity Sensitivity in Arylcyanoamide Fluorescent Molecular Rotor Dyes.
J Phys Chem B
; 128(16): 3946-3952, 2024 Apr 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38624216
8.
How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree-Fock Density?
J Chem Theory Comput
; 18(8): 4745-4761, 2022 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-35785808
9.
Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water.
J Chem Theory Comput
; 18(6): 3410-3426, 2022 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35506889
10.
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism.
Nat Commun
; 12(1): 6359, 2021 Nov 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-34737311
11.
General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study.
J Chem Theory Comput
; 17(9): 5635-5650, 2021 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34370954
12.
Using Atomic Confining Potentials for Geometry Optimization and Vibrational Frequency Calculations in Quantum-Chemical Models of Enzyme Active Sites.
J Phys Chem B
; 124(7): 1137-1147, 2020 02 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-31986049
13.
Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron.
J Phys Chem B
; 123(38): 8074-8085, 2019 09 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-31442044