Detalhe da pesquisa
1.
3-Methylation alters excited state decay in photoionised uracil.
Phys Chem Chem Phys
; 24(44): 27038-27046, 2022 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-36321485
2.
Modelling Photoionisation in Isocytosine: Potential Formation of Longer-Lived Excited State Cations in its Keto Form.
Chemphyschem
; 22(21): 2140, 2021 11 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-34738710
3.
Modelling Photoionisation in Isocytosine: Potential Formation of Longer-Lived Excited State Cations in its Keto Form.
Chemphyschem
; 22(21): 2172-2181, 2021 11 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-34370368
4.
Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states.
Phys Chem Chem Phys
; 23(46): 26438-26450, 2021 Dec 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-34806097
5.
First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases.
Phys Chem Chem Phys
; 22(27): 15496-15508, 2020 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32602504
6.
Modern quantum chemistry with [Open]Molcas.
J Chem Phys
; 152(21): 214117, 2020 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32505150
7.
Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine.
Chemistry
; 25(30): 7375-7386, 2019 05 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30882930
8.
Modeling multidimensional spectral lineshapes from first principles: application to water-solvated adenine.
Faraday Discuss
; 221(0): 219-244, 2019 12 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-31544178
9.
Ultrafast and radiationless electronic excited state decay of uracil and thymine cations: computing the effects of dynamic electron correlation.
Phys Chem Chem Phys
; 21(26): 14322-14330, 2019 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30698175
10.
Molecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States.
J Phys Chem A
; 123(25): 5223-5230, 2019 Jun 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-31150228
11.
Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates.
Faraday Discuss
; 207(0): 233-250, 2018 04 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-29359207
12.
The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone.
Photochem Photobiol Sci
; 17(3): 323-331, 2018 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-29383356
13.
UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level.
Phys Chem Chem Phys
; 20(10): 6877-6890, 2018 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-29459916
14.
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
15.
Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate.
Chemistry
; 22(22): 7497-507, 2016 05 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-27113273
16.
Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2.
Molecules
; 21(12)2016 Dec 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-27918489
17.
Excitation of nucleobases from a computational perspective I: reaction paths.
Top Curr Chem
; 355: 57-97, 2015.
Artigo
em Inglês
| MEDLINE | ID: mdl-24264958
18.
Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV).
J Chem Phys
; 143(21): 215101, 2015 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26646889
19.
Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy.
J Chem Phys
; 142(21): 212443, 2015 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26049463
20.
Corrigendum: Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine.
Chemistry
; 25(59): 13648, 2019 10 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-31637786