Detalhe da pesquisa
1.
Conformations of Steroid Hormones: Infrared and Vibrational Circular Dichroism Spectroscopy.
Molecules
; 28(2)2023 Jan 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36677830
2.
Basis Set Dependence of Optical Rotation Calculations with Different Choices of Gauge.
J Phys Chem A
; 126(11): 1861-1870, 2022 Mar 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35271772
3.
Unusual binary aggregates of perylene bisimide revealed by their electronic transitions in helium nanodroplets and DFT calculations.
Phys Chem Chem Phys
; 23(25): 13862-13872, 2021 Jun 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-34159991
4.
Can One Measure Resonance Raman Optical Activity?
Angew Chem Int Ed Engl
; 60(40): 22004-22009, 2021 09 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-34347923
5.
Absolute configuration of remisporines A & B.
Org Biomol Chem
; 13(14): 4169-73, 2015 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25735997
6.
Conformational dynamics of carbohydrates: Raman optical activity of D-glucuronic acid and N-acetyl-D-glucosamine using a combined molecular dynamics and quantum chemical approach.
Phys Chem Chem Phys
; 17(8): 6016-27, 2015 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-25639972
7.
Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides.
Spectrochim Acta A Mol Biomol Spectrosc
; 313: 124097, 2024 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-38457873
8.
Experimental and theoretical polarized Raman linear difference spectroscopy of small molecules with a new alignment method using stretched polyethylene film.
Anal Chem
; 84(3): 1394-401, 2012 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-22122486
9.
Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials.
J Chem Phys
; 137(1): 014107, 2012 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-22779637
10.
Calculation of Raman optical activity spectra of methyl-ß-D-glucose incorporating a full molecular dynamics simulation of hydration effects.
J Am Chem Soc
; 133(13): 4991-7, 2011 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-21401137
11.
Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments: test calculations for Au, AuF, and Sn(n) cluster (n ≤ 20).
J Chem Phys
; 134(20): 204102, 2011 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-21639419
12.
Optical rotatory dispersion of 2,3-hexadiene and 2,3-pentadiene.
J Phys Chem A
; 112(11): 2415-22, 2008 Mar 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-18281963
13.
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems.
J Chem Theory Comput
; 13(9): 4421-4435, 2017 Sep 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-28767240
14.
Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities.
J Chem Theory Comput
; 7(10): 3323-34, 2011 Oct 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-26598166
15.
Effect of substituents and conformations on the optical rotations of cyclic oxides and related compounds. relationship between the anomeric effect and optical rotation.
J Org Chem
; 72(16): 6206-14, 2007 Aug 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-17628107
16.
Conformational spaces of the gastrointestinal antisecretory chiral drug omeprazole: stereochemistry and tautomerism.
Chirality
; 18(1): 10-6, 2006 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-16261509
17.
Calculation of Nuclear Spin-Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence.
J Chem Theory Comput
; 2(4): 1028-37, 2006 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-26633062
18.
Sum-over-states calculation of the specific rotations of some substituted oxiranes, chloropropionitrile, ethane, and norbornenone.
J Phys Chem A
; 110(51): 13995-4002, 2006 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-17181361
19.
Conformational effects on optical rotation. 2-Substituted butanes.
J Phys Chem A
; 109(15): 3405-10, 2005 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-16833676
20.
Chiroptical properties of 2-chloropropionitrile.
J Phys Chem A
; 109(15): 3448-53, 2005 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-16833682