Detalhe da pesquisa
1.
Conformational preference of dipeptide zwitterions in aqueous solvents.
Phys Chem Chem Phys
; 26(10): 8210-8218, 2024 Mar 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-38384231
2.
Activated layered double hydroxides: assessing the surface anion basicity and its connection with the catalytic activity in the cyanoethylation of alcohols.
Phys Chem Chem Phys
; 24(38): 23507-23516, 2022 Oct 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36129120
3.
Electronic structure behavior of PbO2, IrO2, and SnO2 metal oxide surfaces (110) with dissociatively adsorbed water molecules as a function of the chemical potential.
J Chem Phys
; 154(7): 074704, 2021 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33607881
4.
Establishing the Relationship between Quantum Capacitance and Softness of N-Doped Graphene/Electrolyte Interfaces within the Density Functional Theory Grand Canonical Kohn-Sham Formalism.
J Phys Chem A
; 124(3): 573-581, 2020 Jan 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31876420
5.
Nature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal.
J Phys Chem A
; 120(24): 4223-30, 2016 Jun 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-27249178
6.
Sensing polarization effects through the analysis of the effective C6 dispersion coefficients in NaCl solutions.
J Chem Phys
; 142(1): 014504, 2015 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25573569
7.
Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach.
ChemistryOpen
; : e202400062, 2024 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38607955
8.
Using local softness to reveal oxygen participation in redox processes in cathode materials.
J Mol Model
; 24(9): 227, 2018 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-30094636
9.
Effect of double bonds on the conducting properties of ciguatoxin 3C and tetrahydropyrane-based polymers: a theoretical study.
J Phys Chem B
; 110(3): 1172-8, 2006 Jan 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-16471660
10.
Peptide sr11a from Conus spurius is a novel peptide blocker for Kv1 potassium channels.
Peptides
; 31(7): 1287-91, 2010 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-20403399
11.
Theoretical investigations of oxygen-17 NMR chemical shifts to discriminate among helical forms.
J Phys Chem A
; 111(50): 13099-105, 2007 Dec 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-18020316
12.
Dimerization of thymol blue in solution: Theoretical evidence.
Talanta
; 71(3): 1061-7, 2007 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-19071413
13.
Potential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: the case of (3 x 3)-I-Pt(111).
Phys Rev Lett
; 97(3): 036102, 2006 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-16907514
14.
Substituent effects.
J Phys Chem A
; 109(25): 5602-7, 2005 Jun 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-16833892
15.
Structural transitions in the polyalanine alpha-helix under uniaxial strain.
J Am Chem Soc
; 127(49): 17241-4, 2005 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-16332072
16.
Basis set effects on frontier molecular orbital energies and energy gaps: a comparative study between plane waves and localized basis functions in molecular systems.
J Chem Phys
; 120(22): 10359-63, 2004 Jun 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-15268062