Detalhe da pesquisa
1.
DFT mechanistic study of the chemical fixation of CO2 by aziridine derivatives.
J Comput Chem
; 45(9): 563-573, 2024 Apr 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-38031324
2.
Insights into the mechanism of [3+2] cycloaddition reactions between N-benzyl fluoro nitrone and maleimides, its selectivity and solvent effects.
J Comput Chem
; 45(5): 284-299, 2024 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-37795767
3.
Temperature-Dependent Line-Broadening Effects in CO2 Caused by Ar.
Chemphyschem
; 25(1): e202300467, 2024 Jan 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37916391
4.
Microhydration of small protonated polyaromatic hydrocarbons: a first principles study.
Phys Chem Chem Phys
; 2024 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38804893
5.
Isotopic effects on the rotational (de-)excitation rate coefficients of ortho-CH3Cl colliding with He.
J Chem Phys
; 160(22)2024 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38856067
6.
Formation of Eigen or Zundel Features at Protonated Water Cluster-Aromatic Interfaces.
Chemphyschem
; 24(16): e202300267, 2023 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-37283005
7.
Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems: the case of benzonitrile-He complex.
Phys Chem Chem Phys
; 25(44): 30198-30210, 2023 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-37807943
8.
Doubly ionized OCS bond rearrangement upon fragmentation - experiment and theory.
Phys Chem Chem Phys
; 25(29): 19435-19445, 2023 Jul 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-37435640
9.
The first HyDRA challenge for computational vibrational spectroscopy.
Phys Chem Chem Phys
; 25(33): 22089-22102, 2023 Aug 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37610422
10.
Insights into the Molecular Structure and Spectroscopic Properties of HONCO: An Accurate Ab Initio Study.
J Phys Chem A
; 127(45): 9502-9512, 2023 Nov 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-37922399
11.
Accurate Prediction of Adiabatic Ionization Energies for PAHs and Substituted Analogues.
J Phys Chem A
; 127(40): 8447-8458, 2023 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37773010
12.
Ultrafast CO2 photodissociation in the energy region of the lowest Rydberg series.
Phys Chem Chem Phys
; 24(22): 14072-14084, 2022 Jun 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35640548
13.
Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation.
Phys Chem Chem Phys
; 24(41): 25182-25190, 2022 Oct 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36250320
14.
Theoretical study of the CO2-O2 van der Waals complex: potential energy surface and applications.
Phys Chem Chem Phys
; 24(47): 28984-28993, 2022 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36420625
15.
Accounting for molecular flexibility in photoionization: case of tert-butyl hydroperoxide.
Phys Chem Chem Phys
; 24(18): 10826-10837, 2022 May 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-35485277
16.
A Computational Approach to Nontraditional Intrinsic Luminescence: Vibrationally Resolved Absorption and Fluorescence Spectra of DABCO.
J Phys Chem A
; 126(7): 1094-1102, 2022 Feb 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35168330
17.
Electronic Structure and Spectroscopy of the AuO+ Cation.
J Phys Chem A
; 126(44): 8119-8126, 2022 Nov 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36301594
18.
Product Identification in the Low-Temperature Oxidation of Cyclohexane Using a Jet-Stirred Reactor in Combination with SVUV-PEPICO Analysis and Theoretical Quantum Calculations.
J Phys Chem A
; 126(34): 5784-5799, 2022 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-35998573
19.
Evaluation of a new series of pyrazole derivatives as a potent epidermal growth factor receptor inhibitory activity: QSAR modeling using quantum-chemical descriptors.
J Comput Chem
; 42(32): 2306-2320, 2021 12 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-34609748
20.
Unimolecular Double Photoionization-Induced Processes in Iron Pentacarbonyl.
Inorg Chem
; 60(23): 17966-17975, 2021 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-34699196