Detalhe da pesquisa
1.
Vibrational Corrections to NMR Spin-Spin Coupling Constants from Relativistic Four-Component DFT Calculations.
J Phys Chem A
; 126(39): 7013-7020, 2022 Oct 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-36135807
2.
Relativistic Four-Component DFT Calculations of Vibrational Frequencies.
J Phys Chem A
; 125(48): 10315-10320, 2021 Dec 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34843253
3.
Thioflavinâ T: Electronic Circular Dichroism and Circularly Polarized Luminescence Induced by Amyloid Fibrils.
Chemphyschem
; 17(18): 2931-7, 2016 Sep 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-27400417
4.
The Relativistic Effects on the Carbon-Carbon Coupling Constants Mediated by a Heavy Atom.
J Phys Chem A
; 120(28): 5624-34, 2016 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27177252
5.
A computational protocol for the study of circularly polarized phosphorescence and circular dichroism in spin-forbidden absorption.
Phys Chem Chem Phys
; 17(29): 19079-86, 2015 Jul 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26126575
6.
What factors influence the metal-proton spin-spin coupling constants in mercury- and cadmium-substutited rubredoxin?
J Phys Chem A
; 118(25): 4471-9, 2014 Jun 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-24884758
7.
The influence of a presence of a heavy atom on the spin-spin coupling constants between two light nuclei in organometallic compounds and halogen derivatives.
J Chem Phys
; 140(2): 024319, 2014 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24437889
8.
Spin-spin coupling constants in [corrected] artificial DNA intercalated with silver cations: theoretical prediction.
Chemphyschem
; 13(5): 1332-8, 2012 Apr 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-22389050
9.
A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.
J Chem Phys
; 136(1): 014108, 2012 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-22239770
10.
A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides.
J Chem Phys
; 137(1): 014311, 2012 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-22779652
11.
The optical activity of ß,γ-enones in ground and excited states using circular dichroism and circularly polarized luminescence.
Phys Chem Chem Phys
; 13(2): 643-50, 2011 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-21031208
12.
Theoretical prediction of the spin-spin coupling constants between an axis and macrocycle of a rotaxane.
J Phys Chem A
; 115(39): 10795-800, 2011 Oct 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-21863829
13.
DFT calculations of 31P spin-spin coupling constants and chemical shift in dioxaphosphorinanes.
Magn Reson Chem
; 49(7): 399-404, 2011 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-21452354
14.
Spin-spin coupling constants transmitted through Ir-H...H-N dihydrogen bonds.
Chemphyschem
; 10(8): 1247-59, 2009 Jun 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-19418508
15.
New applications and challenges for computational ROA spectroscopy.
Chirality
; 21 Suppl 1: E98-104, 2009.
Artigo
em Inglês
| MEDLINE | ID: mdl-19885819
16.
Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal.
J Chem Phys
; 128(24): 244713, 2008 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-18601371
17.
Chiral bias of amyloid fibrils revealed by the twisted conformation of Thioflavin T: an induced circular dichroism/DFT study.
FEBS Lett
; 579(29): 6601-3, 2005 Dec 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-16293254
18.
The selectivity of diglycolamide (TODGA) and bis-triazine-bipyridine (BTBP) ligands in actinide/lanthanide complexation and solvent extraction separation - a theoretical approach.
Dalton Trans
; 44(6): 2657-66, 2015 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25470253
19.
Electronic circular dichroism of fluorescent proteins: a computational study.
J Phys Chem B
; 119(8): 3377-86, 2015 Feb 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-25646666
20.
The Influence of a Presence of a Heavy Atom on (13)C Shielding Constants in Organomercury Compounds and Halogen Derivatives.
J Chem Theory Comput
; 9(4): 1909-17, 2013 Apr 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-26583542