Detalhe da pesquisa
1.
Synthesis and Properties of Azahomocorannulenyl Cations and Radicals.
Angew Chem Int Ed Engl
; 63(7): e202319022, 2024 Feb 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38153357
2.
Energetically unfavorable protein angles: Exploration of a conserved dihedral angle in triosephosphate isomerase.
Biopolymers
; 113(11): e23525, 2022 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-36106525
3.
Elucidating an Atmospheric Brown Carbon Species-Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning.
Environ Sci Technol
; 55(12): 8447-8457, 2021 06 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-34080853
4.
First principles theoretical spectroscopy of methylene blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent.
J Chem Phys
; 154(4): 044106, 2021 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33514105
5.
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.
J Chem Phys
; 152(18): 184107, 2020 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32414256
6.
Calculation of vibrationally resolved absorption spectra of acenes and pyrene.
Phys Chem Chem Phys
; 21(37): 21094-21103, 2019 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31528954
7.
Azologization and repurposing of a hetero-stilbene-based kinase inhibitor: towards the design of photoswitchable sirtuin inhibitors.
Beilstein J Org Chem
; 15: 2170-2183, 2019.
Artigo
em Inglês
| MEDLINE | ID: mdl-31598174
8.
Nitrogen-Containing, Light-Absorbing Oligomers Produced in Aerosol Particles Exposed to Methylglyoxal, Photolysis, and Cloud Cycling.
Environ Sci Technol
; 52(7): 4061-4071, 2018 04 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-29510022
9.
Tuning the photoreactivity of Z-hexatriene photoswitches by substituents - a non-adiabatic molecular dynamics study.
Phys Chem Chem Phys
; 20(38): 24807-24820, 2018 Oct 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-30229769
10.
The role of tachysterol in vitamin D photosynthesis - a non-adiabatic molecular dynamics study.
Phys Chem Chem Phys
; 19(8): 5763-5777, 2017 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-28105477
11.
Cyclohexadiene Revisited: A Time-Resolved Photoelectron Spectroscopy and ab Initio Study.
J Phys Chem A
; 120(15): 2320-9, 2016 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27018427
12.
Electronic spectra from TDDFT and machine learning in chemical space.
J Chem Phys
; 143(8): 084111, 2015 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26328822
13.
Molecular dynamics simulation of apolipoprotein E3 lipid nanodiscs.
Biochim Biophys Acta Biomembr
; 1866(1): 184230, 2024 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-37704040
14.
Ab initio non-adiabatic molecular dynamics.
Phys Chem Chem Phys
; 15(42): 18336-48, 2013 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24068257
15.
Ab initio simulation of the ultrafast circular dichroism spectrum of provitamin D ring-opening.
ArXiv
; 2023 Apr 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37090238
16.
Ab Initio Simulation of the Ultrafast Circular Dichroism Spectrum of Provitamin D Ring-Opening.
J Phys Chem Lett
; 14(21): 5061-5068, 2023 Jun 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-37227143
17.
Molecular Dynamics Simulation of Apolipoprotein E3 Lipid Nanodiscs.
ArXiv
; 2023 Aug 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-37645042
18.
TURBOMOLE: Today and Tomorrow.
J Chem Theory Comput
; 19(20): 6859-6890, 2023 Oct 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37382508
19.
Applicability of the Thawed Gaussian Wavepacket Dynamics to the Calculation of Vibronic Spectra of Molecules with Double-Well Potential Energy Surfaces.
J Chem Theory Comput
; 18(5): 3065-3074, 2022 May 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-35420803
20.
Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations.
Phys Chem Chem Phys
; 13(47): 20986-98, 2011 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-22020179