Detalhe da pesquisa
1.
In vivo three-dimensional brain imaging with chemiluminescence probes in Alzheimer's disease models.
Proc Natl Acad Sci U S A
; 120(50): e2310131120, 2023 Dec 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38048460
2.
Training machine learning potentials for reactive systems: A Colab tutorial on basic models.
J Comput Chem
; 45(10): 638-647, 2024 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-38082539
3.
Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase.
J Phys Chem A
; 127(40): 8427-8436, 2023 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37782887
4.
Bridging semiempirical and ab initio QM/MM potentials by Gaussian process regression and its sparse variants for free energy simulation.
J Chem Phys
; 159(5)2023 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37530109
5.
Computational Evaluation of Potential Molecular Catalysts for Nitrous Oxide Decomposition.
Inorg Chem
; 61(37): 14591-14605, 2022 Sep 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-36067530
6.
Facilitating ab initio QM/MM free energy simulations by Gaussian process regression with derivative observations.
Phys Chem Chem Phys
; 24(41): 25134-25143, 2022 Oct 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36222412
7.
A novel monoacylglycerol lipase-targeted 18F-labeled probe for positron emission tomography imaging of brown adipose tissue in the energy network.
Acta Pharmacol Sin
; 43(11): 3002-3010, 2022 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-35513432
8.
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges.
J Chem Phys
; 156(21): 210901, 2022 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35676148
9.
Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipoles.
J Chem Phys
; 157(16): 164110, 2022 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36319412
10.
Analytical gradients and derivative couplings for the TDDFT-1D method.
J Chem Phys
; 157(24): 244110, 2022 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36586994
11.
Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient.
J Chem Phys
; 156(12): 124104, 2022 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35364897
12.
Computational Investigation of Substituent Effects on the Fluorescence Wavelengths of Oxyluciferin Analogs.
J Photochem Photobiol A Chem
; 4312022 Oct 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36407037
13.
Perceptions of Oral Nicotine Pouches on Reddit: Observational Study.
J Med Internet Res
; 24(7): e37071, 2022 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-35838764
14.
Enhanced Reverse Intersystem Crossing Promoted by Triplet Exciton-Photon Coupling.
J Am Chem Soc
; 143(42): 17786-17792, 2021 Oct 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-34644062
15.
Development of a triazolobenzodiazepine-based PET probe for subtype-selective vasopressin 1A receptor imaging.
Pharmacol Res
; 173: 105886, 2021 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-34536549
16.
Correction: Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations.
Phys Chem Chem Phys
; 23(14): 8936, 2021 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33876053
17.
Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential.
J Phys Chem A
; 125(50): 10677-10685, 2021 Dec 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-34894680
18.
Synthesis and preliminary evaluation of novel 11C-labeled GluN2B-selective NMDA receptor negative allosteric modulators.
Acta Pharmacol Sin
; 42(3): 491-498, 2021 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-32661351
19.
Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis.
J Chem Phys
; 155(6): 064107, 2021 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34391367
20.
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.
J Chem Phys
; 154(2): 024115, 2021 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33445891