Detalhe da pesquisa
1.
Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.
Entropy (Basel)
; 26(4)2024 Apr 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-38667876
2.
A force field for bio-polymers in ionic liquids (BILFF) - part 2: cellulose in [EMIm][OAc]/water mixtures.
Phys Chem Chem Phys
; 25(12): 8755-8766, 2023 Mar 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-36897117
3.
BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids.
Molecules
; 28(22)2023 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38005314
4.
Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The "Clusters-in-a-Liquid" Model and ab Initio Molecular Dynamics Simulations.
Chemphyschem
; 23(11): e202200161, 2022 06 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-35353934
5.
Cluster Analysis in Liquids: A Novel Tool in TRAVIS.
J Chem Inf Model
; 62(22): 5634-5644, 2022 11 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36315975
6.
Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives.
J Phys Chem A
; 126(40): 7070-7083, 2022 Oct 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36170053
7.
A force field for bio-polymers in ionic liquids (BILFF) - part 1: [EMIm][OAc]/water mixtures.
Phys Chem Chem Phys
; 23(2): 1242-1253, 2021 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33355320
8.
Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate.
J Phys Chem A
; 125(9): 1845-1859, 2021 Mar 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-33651619
9.
Liquid structure and dynamics in the choline acetate:urea 1:2 deep eutectic solvent.
J Chem Phys
; 154(24): 244501, 2021 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241369
10.
Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.
Molecules
; 26(7)2021 Mar 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-33810337
11.
Exploring non-equilibrium molecular dynamics of mobile protons in the solid acid CsH2PO4 at the micrometer and microsecond scale.
J Chem Phys
; 152(16): 164110, 2020 Apr 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-32357794
12.
Dynamical matrix propagator scheme for large-scale proton dynamics simulations.
J Chem Phys
; 152(11): 114114, 2020 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32199428
13.
Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence.
Molecules
; 25(24)2020 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-33322424
14.
Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions.
Molecules
; 25(15)2020 Aug 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-32748878
15.
Structure and lifetimes in ionic liquids and their mixtures.
Faraday Discuss
; 206: 219-245, 2018 01 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28933482
16.
An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data.
J Chem Inf Model
; 58(10): 2092-2107, 2018 10 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-30223650
17.
Nanoscopic structures and molecular interactions leading to a dystectic and two eutectic points in [EMIm][Cl]/urea mixtures.
Phys Chem Chem Phys
; 20(47): 29591-29600, 2018 Dec 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-30328848
18.
Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate.
J Chem Phys
; 148(19): 193802, 2018 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30307180
19.
Pregnenolone does not interfere with the effects of cannabinoids on synaptic transmission in the cerebellum and the nucleus accumbens.
Pharmacol Res
; 123: 51-61, 2017 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-28655644
20.
Glutathione Adduct Patterns of Michael-Acceptor Carbonyls.
Environ Sci Technol
; 51(7): 4018-4026, 2017 04 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-28225253