Detalhe da pesquisa
1.
Severe neonatal thrombocytopenia due to anti-HPA-4b alloantibodies: Third report described in a Caucasian mother.
Transfusion
; 64(6): 1167-1170, 2024 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-38693097
2.
Automatic Rhodopsin Modeling with Multiple Protonation Microstates.
J Phys Chem A
; 127(44): 9365-9380, 2023 Nov 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37877699
3.
Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-dependent Density-Functional Theory.
J Phys Chem A
; 127(49): 10382-10392, 2023 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38019644
4.
An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators.
J Chem Phys
; 158(2): 021101, 2023 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36641406
5.
Stressing the differences in alizarin and purpurin dyes through UV-visible light absorption and 1H-NMR spectroscopies.
Phys Chem Chem Phys
; 24(32): 19452-19462, 2022 Aug 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-35924547
6.
Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of infrared spectra of arabidopsis thaliana plant cryptochrome.
Phys Chem Chem Phys
; 23(2): 1666-1674, 2021 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33415326
7.
Chemi- and Bioluminescence of Cyclic Peroxides.
Chem Rev
; 118(15): 6927-6974, 2018 08 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-29493234
8.
UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein.
Phys Chem Chem Phys
; 22(22): 12447-12455, 2020 Jun 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-32458897
9.
pH-Dependent absorption spectrum of oxyluciferin analogues in the active site of firefly luciferase.
Phys Chem Chem Phys
; 22(38): 21731-21740, 2020 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32985625
10.
Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations.
J Chem Phys
; 153(5): 054120, 2020 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32770920
11.
Modern quantum chemistry with [Open]Molcas.
J Chem Phys
; 152(21): 214117, 2020 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32505150
12.
Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem size.
J Chem Phys
; 151(4): 041102, 2019 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31370547
13.
Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory.
Inorg Chem
; 57(20): 12769-12776, 2018 Oct 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-30256625
14.
Sampling the protonation states: the pH-dependent UV absorption spectrum of a polypeptide dyad.
Phys Chem Chem Phys
; 20(36): 23252-23261, 2018 Sep 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-30187041
15.
Mapping the ultrafast vibrational dynamics of all-trans and 13-cis retinal isomerization in Anabaena Sensory Rhodopsin.
Phys Chem Chem Phys
; 20(48): 30159-30173, 2018 Dec 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30484447
16.
pH-Dependent absorption spectrum of a protein: a minimal electrostatic model of Anabaena sensory rhodopsin.
Phys Chem Chem Phys
; 19(21): 14073-14084, 2017 May 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-28518188
17.
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
J Comput Chem
; 37(5): 506-41, 2016 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26561362
18.
Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations.
Phys Chem Chem Phys
; 17(22): 14375-82, 2015 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25690644
19.
Understanding bacterial bioluminescence: a theoretical study of the entire process, from reduced flavin to light emission.
Chemistry
; 20(26): 7979-86, 2014 Jun 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-24825310
20.
Theoretical study of the photochemical initiation in nitroxide-mediated photopolymerization.
J Phys Chem A
; 118(25): 4464-70, 2014 Jun 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-24922558