Detalhe da pesquisa
1.
Implementation of real-time TDDFT for periodic systems in the open-source PySCF software package.
J Comput Chem
; 44(9): 980-987, 2023 Apr 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36564979
2.
Degradation of Perfluorooctanoic Acid on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations.
Environ Sci Technol
; 57(16): 6695-6702, 2023 04 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-37018510
3.
Ring currents modulate optoelectronic properties of aromatic chromophores at 25 T.
Proc Natl Acad Sci U S A
; 117(21): 11289-11298, 2020 May 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-32385159
4.
GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems.
Molecules
; 28(3)2023 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36770943
5.
Hexaazatriphenylene-Based Two-Dimensional Conductive Covalent Organic Framework with Anisotropic Charge Transfer.
Angew Chem Int Ed Engl
; 62(42): e202310560, 2023 Oct 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-37654107
6.
Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations.
Environ Sci Technol
; 56(12): 8167-8175, 2022 06 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35481774
7.
Harnessing deep reinforcement learning to construct time-dependent optimal fields for quantum control dynamics.
Phys Chem Chem Phys
; 24(39): 24012-24020, 2022 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36128792
8.
Plasmon-induced excitation energy transfer in silver nanoparticle dimers: A real-time TDDFTB investigation.
J Chem Phys
; 156(15): 154705, 2022 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35459307
9.
Prosthetic Replacement of the Ocular Surface Ecosystem for Limbal Stem Cell Deficiency: A Case Series.
Eye Contact Lens
; 48(12): 493-496, 2022 Dec 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-35984104
10.
Prosthetic Replacement of the Ocular Surface Ecosystem for Terrien Marginal Degeneration: A Case Series.
Eye Contact Lens
; 48(11): 471-478, 2022 Nov 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-35973371
11.
Machine Learning: New Ideas and Tools in Environmental Science and Engineering.
Environ Sci Technol
; 55(19): 12741-12754, 2021 10 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-34403250
12.
Diagnoses and Outcomes of Prosthetic Replacement of the Ocular Surface Ecosystem Treatment-A Canadian Experience.
Eye Contact Lens
; 47(7): 394-400, 2021 07 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-33769992
13.
Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach.
J Comput Chem
; 41(12): 1200-1208, 2020 May 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32045026
14.
Structural Dependence of Reductive Defluorination of Linear PFAS Compounds in a UV/Electrochemical System.
Environ Sci Technol
; 54(17): 10668-10677, 2020 09 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32786552
15.
Degradation of Perfluoroalkyl Ether Carboxylic Acids with Hydrated Electrons: Structure-Reactivity Relationships and Environmental Implications.
Environ Sci Technol
; 54(4): 2489-2499, 2020 02 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-31999101
16.
Harnessing deep neural networks to solve inverse problems in quantum dynamics: machine-learned predictions of time-dependent optimal control fields.
Phys Chem Chem Phys
; 22(40): 22889-22899, 2020 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32935687
17.
Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons.
Phys Chem Chem Phys
; 22(13): 6804-6808, 2020 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31989122
18.
Ab initio metadynamics calculations of dimethylamine for probing pKb variations in bulk vs. surface environments.
Phys Chem Chem Phys
; 22(45): 26265-26277, 2020 Nov 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-33174561
19.
Defluorination of Per- and Polyfluoroalkyl Substances (PFASs) with Hydrated Electrons: Structural Dependence and Implications to PFAS Remediation and Management.
Environ Sci Technol
; 53(7): 3718-3728, 2019 04 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-30874441
20.
An Experimental and Modeling Study of Nanoparticle Formation and Growth from Dimethylamine and Nitric Acid.
J Phys Chem A
; 123(26): 5640-5648, 2019 Jul 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31150230