Detalhe da pesquisa
1.
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?
J Am Chem Soc
; 146(10): 6721-6732, 2024 Mar 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38413362
2.
Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem.
Phys Chem Chem Phys
; 26(10): 8094-8105, 2024 Mar 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-38384253
3.
Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors.
J Phys Chem A
; 128(21): 4324-4334, 2024 May 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-38758031
4.
Concerted versus stepwise proton transfer reactions in the [2, 2'-bipyridyl]-3-3'-diol molecule: A static and dynamic ab-initio investigation.
J Comput Chem
; 44(30): 2308-2318, 2023 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-37584183
5.
Organic compounds for solid state luminescence enhancement/aggregation induced emission: a theoretical perspective.
Phys Chem Chem Phys
; 25(27): 17769-17786, 2023 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37377211
6.
Tuning the Photophysical Properties of Ru(II) Photosensitizers for PDT by Protonation and Metallation: A DFT Study.
J Phys Chem A
; 127(16): 3625-3635, 2023 Apr 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-37040576
7.
SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional.
J Chem Phys
; 159(23)2023 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38099547
8.
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Phys Chem Chem Phys
; 24(47): 28700-28781, 2022 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36269074
9.
Double Hybrids and Noncovalent Interactions: How Far Can We Go?
J Phys Chem A
; 126(16): 2590-2599, 2022 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35438491
10.
Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory.
J Phys Chem A
; 126(47): 8809-8817, 2022 Dec 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36383687
11.
Tackling an accurate description of molecular reactivity with double-hybrid density functionals.
J Chem Phys
; 156(16): 161101, 2022 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35490016
12.
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study.
J Comput Chem
; 42(15): 1054-1063, 2021 06 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-33797766
13.
Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals.
J Comput Chem
; 42(14): 970-981, 2021 05 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-33748983
14.
Aggregation-Induced Emission: A Challenge for Computational Chemistry Taking TPA-BMO as an Example*.
Chemphyschem
; 22(17): 1802-1816, 2021 09 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-34161645
15.
Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach.
J Org Chem
; 86(8): 5538-5545, 2021 Apr 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-33822605
16.
Mechanochromic LLDPE Films Doped with NIR Reflective Paliogen Black.
Macromol Rapid Commun
; 42(1): e2000426, 2021 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-33089579
17.
Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool.
J Chem Phys
; 154(20): 204102, 2021 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241186
18.
Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states.
J Comput Chem
; 41(13): 1242-1251, 2020 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32073175
19.
Theoretical insights on acceptor-donor dyads for organic photovoltaics.
Phys Chem Chem Phys
; 22(46): 27413-27424, 2020 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33231587
20.
Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a molecular modeling study.
Phys Chem Chem Phys
; 22(13): 6942-6952, 2020 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32181771