Detalhe da pesquisa
1.
Mechanism-Based Inactivation of Cytochrome P450 Enzymes: Computational Insights.
Chem Res Toxicol
; 34(4): 959-987, 2021 04 19.
Artigo
Inglês
| MEDLINE | ID: mdl-33769041
2.
In search of molecular ions for optical cycling: a difficult road.
Phys Chem Chem Phys
; 22(30): 17075-17090, 2020 Aug 05.
Artigo
Inglês
| MEDLINE | ID: mdl-32699869
3.
Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations.
Phys Chem Chem Phys
; 21(35): 19447-19457, 2019 Sep 21.
Artigo
Inglês
| MEDLINE | ID: mdl-31460566
4.
Improving Performance of the SMD Solvation Model: Bondi Radii Improve Predicted Aqueous Solvation Free Energies of Ions and pKa Values of Thiols.
J Phys Chem A
; 123(44): 9498-9504, 2019 Nov 07.
Artigo
Inglês
| MEDLINE | ID: mdl-31318553
5.
From Static to Dynamic: Electron Density of HOMO at Biaryl Linkage Controls the Mechanism of Hole Delocalization.
J Am Chem Soc
; 140(14): 4765-4769, 2018 04 11.
Artigo
Inglês
| MEDLINE | ID: mdl-29595254
6.
An Electron-Rich Calix[4]arene-Based Receptor with Unprecedented Binding Affinity for Nitric Oxide.
Chemistry
; 24(66): 17439-17443, 2018 Nov 27.
Artigo
Inglês
| MEDLINE | ID: mdl-30238528
7.
An electron-transfer induced conformational transformation: from non-cofacial "sofa" to cofacial "boat" in cyclotetraveratrylene (CTTV) and formation of charge transfer complexes.
Org Biomol Chem
; 16(31): 5712-5717, 2018 08 08.
Artigo
Inglês
| MEDLINE | ID: mdl-30047977
8.
Vertical vs. adiabatic ionization energies in solution and gas-phase: probing ionization-induced reorganization in conformationally-mobile bichromophoric actuators using photoelectron spectroscopy, electrochemistry and theory.
Phys Chem Chem Phys
; 20(40): 25615-25622, 2018 Oct 17.
Artigo
Inglês
| MEDLINE | ID: mdl-30283939
9.
FHBC, a Hexa-peri-hexabenzocoronene-Fluorene Hybrid: A Platform for Highly Soluble, Easily Functionalizable HBCs with an Expanded Graphitic Core.
Angew Chem Int Ed Engl
; 57(3): 790-794, 2018 01 15.
Artigo
Inglês
| MEDLINE | ID: mdl-29194947
10.
From Intramolecular (Circular) in an Isolated Molecule to Intermolecular Hole Delocalization in a Two-Dimensional Solid-State Assembly: The Case of Pillarene.
Angew Chem Int Ed Engl
; 57(8): 2144-2149, 2018 02 19.
Artigo
Inglês
| MEDLINE | ID: mdl-29327390
11.
The Role of Torsional Dynamics on Hole and Exciton Stabilization in π-Stacked Assemblies: Design of Rigid Torsionomers of a Cofacial Bifluorene.
Angew Chem Int Ed Engl
; 57(27): 8189-8193, 2018 07 02.
Artigo
Inglês
| MEDLINE | ID: mdl-29733488
12.
Poly-p-hydroquinone Ethers: Isoenergetic Molecular Wires with Length-Invariant Oxidation Potentials and Cation Radical Excitation Energies.
J Am Chem Soc
; 139(12): 4334-4337, 2017 03 29.
Artigo
Inglês
| MEDLINE | ID: mdl-28282988
13.
Unraveling the Coulombic Forces in Electronically Decoupled Bichromophoric Systems during Two Successive Electron Transfers.
Chemistry
; 23(37): 8834-8838, 2017 Jul 03.
Artigo
Inglês
| MEDLINE | ID: mdl-28513900
14.
Dihedral-Angle-Controlled Crossover from Static Hole Delocalization to Dynamic Hopping in Biaryl Cation Radicals.
Angew Chem Int Ed Engl
; 56(1): 266-269, 2017 01 02.
Artigo
Inglês
| MEDLINE | ID: mdl-27897375
15.
Energy Gap between the Poly-p-phenylene Bridge and Donor Groups Controls the Hole Delocalization in Donor-Bridge-Donor Wires.
J Am Chem Soc
; 138(50): 16337-16344, 2016 12 21.
Artigo
Inglês
| MEDLINE | ID: mdl-27998092
16.
Genetic algorithm optimization of point charges in force field development: challenges and insights.
J Phys Chem A
; 119(8): 1422-34, 2015 Feb 26.
Artigo
Inglês
| MEDLINE | ID: mdl-25648549
17.
Electrostatic point charge fitting as an inverse problem: Revealing the underlying ill-conditioning.
J Chem Phys
; 143(13): 134102, 2015 Oct 07.
Artigo
Inglês
| MEDLINE | ID: mdl-26450287
18.
Distribution of atmospheric gaseous elemental mercury (Hg(0)) from the Sea of Japan to the Arctic, and Hg(0) evasion fluxes in the Eastern Arctic Seas: Results from a joint Russian-Chinese cruise in 2018.
Sci Total Environ
; 753: 142003, 2021 Jan 20.
Artigo
Inglês
| MEDLINE | ID: mdl-32890877
19.
Long-Range N-N Bonding by Rydberg Electrons.
J Phys Chem Lett
; 11(6): 2284-2290, 2020 Mar 19.
Artigo
Inglês
| MEDLINE | ID: mdl-32125857
20.
Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons.
J Phys Chem Lett
; 11(4): 1297-1304, 2020 Feb 20.
Artigo
Inglês
| MEDLINE | ID: mdl-31973526