Detalhe da pesquisa
1.
Solvation of Model Biomolecules in Choline-Aminoate Ionic Liquids: A Computational Simulation Using Polarizable Force Fields.
Molecules
; 29(7)2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38611804
2.
Bioactivity of the cannabigerol cannabinoid and its analogues - the role of 3-dimensional conformation.
Org Biomol Chem
; 21(22): 4683-4693, 2023 06 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37222259
3.
A Computational Study on Halogen/Halide Redox Mediators and Their Role in 1O2 Release in Aprotic Li-O2 Batteries.
J Phys Chem A
; 127(44): 9229-9235, 2023 Nov 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37885210
4.
About the Formation of NH2OH+ from Gas Phase Reactions under Astrochemical Conditions.
Molecules
; 28(7)2023 Mar 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37049694
5.
Unusually Chemoselective Photocyclization of 2-(Hydroxyimino)aldehydes to Cyclobutanol Oximes: Synthetic, Stereochemical, and Mechanistic Aspects.
J Org Chem
; 87(21): 13803-13818, 2022 11 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-36198009
6.
Excited state dynamics of Zn-salophen complexes.
Photochem Photobiol Sci
; 21(6): 923-934, 2022 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-35088368
7.
Aluminium catalysed oligomerisation in cement-forming silicate systems.
Phys Chem Chem Phys
; 25(1): 455-461, 2022 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36477563
8.
Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cm-1 for Methyloxirane and Methylthiirane.
J Phys Chem A
; 126(38): 6719-6733, 2022 Sep 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-36126273
9.
A Computational Analysis of the Reaction of SO2 with Amino Acid Anions: Implications for Its Chemisorption in Biobased Ionic Liquids.
Molecules
; 27(11)2022 Jun 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-35684537
10.
Advanced Raman Spectroscopy Detection of Oxidative Damage in Nucleic Acid Bases: Probing Chemical Changes and Intermolecular Interactions in Guanosine at Ultralow Concentration.
Anal Chem
; 93(31): 10825-10833, 2021 08 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34324303
11.
Modelling biocompatible ionic liquids based on organic acids and amino acids: challenges for computational models and future perspectives.
Org Biomol Chem
; 19(18): 4002-4013, 2021 05 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-33978045
12.
Reactions in non-aqueous alkali and alkaline-earth metal-oxygen batteries: a thermodynamic study.
Phys Chem Chem Phys
; 23(42): 24487-24496, 2021 Nov 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-34698734
13.
Study of the Electronic Structure of Alkali Peroxides and Their Role in the Chemistry of Metal-Oxygen Batteries.
J Phys Chem A
; 125(42): 9368-9376, 2021 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34649438
14.
Superoxide Anion Disproportionation Induced by Li+ and H+ : Pathways to 1 O2 Release in Li-O2 Batteries.
Chemphyschem
; 21(18): 2060-2067, 2020 Sep 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32667121
15.
Structural Features of Triethylammonium Acetate through Molecular Dynamics.
Molecules
; 25(6)2020 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32245229
16.
Ultra-Fast-VUV Photoemission Study of UV Excited 2-Nitrophenol.
J Phys Chem A
; 123(7): 1295-1302, 2019 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30668129
17.
Vibrational signatures of curcumin's chelation in copper(II) complexes: An appraisal by IRMPD spectroscopy.
J Chem Phys
; 150(16): 165101, 2019 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31042893
18.
Strong intramolecular hydrogen bonding in protonated ß-methylaminoalanine: A vibrational spectroscopic and computational study.
Eur J Mass Spectrom (Chichester)
; 25(1): 133-141, 2019 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-30563367
19.
Solvation Properties of the Actinide Ion Th(IV) in DMSO and DMSO:Water Mixtures through Polarizable Molecular Dynamics.
Inorg Chem
; 56(19): 11929-11937, 2017 Oct 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-28892375
20.
Unexpected proton mobility in the bulk phase of cholinium-based ionic liquids: new insights from theoretical calculations.
Phys Chem Chem Phys
; 19(19): 11869-11880, 2017 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-28435968