Detalhe da pesquisa
1.
Controlled destabilization of caged circularized DNA oligonucleotides predicted by replica exchange molecular dynamics simulations.
Phys Chem Chem Phys
; 25(38): 26132-26144, 2023 Oct 04.
Artigo
Inglês
| MEDLINE | ID: mdl-37740309
2.
Vibrationally resolved two-photon electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy with two-photon excitation.
J Chem Phys
; 158(6): 064201, 2023 Feb 14.
Artigo
Inglês
| MEDLINE | ID: mdl-36792506
3.
On the Cooperative Origin of Solvent-Enhanced Symmetry-Breaking Charge Transfer in a Covalently Bound Tetracene Dimer Leading to Singlet Fission.
J Am Chem Soc
; 144(51): 23492-23504, 2022 Dec 28.
Artigo
Inglês
| MEDLINE | ID: mdl-36534052
4.
Quantum Dynamics with Electronic Friction.
Phys Rev Lett
; 128(20): 206002, 2022 May 20.
Artigo
Inglês
| MEDLINE | ID: mdl-35657868
5.
Quantum Dynamics of Exciton Transport and Dissociation in Multichromophoric Systems.
Annu Rev Phys Chem
; 72: 591-616, 2021 04 20.
Artigo
Inglês
| MEDLINE | ID: mdl-33636997
6.
Signatures of coherent vibronic exciton dynamics and conformational control in the two-dimensional electronic spectroscopy of conjugated polymers.
Faraday Discuss
; 237(0): 148-167, 2022 Sep 15.
Artigo
Inglês
| MEDLINE | ID: mdl-35801512
7.
Ultrafast and efficient energy transfer in a one- and two-photon sensitized rhodamine-BODIPY dyad: a perspective for broadly absorbing photocages.
Phys Chem Chem Phys
; 24(3): 1795-1802, 2022 Jan 19.
Artigo
Inglês
| MEDLINE | ID: mdl-34985062
8.
Quantum dynamical study of inter-chain exciton transport in a regioregular P3HT model system at finite temperature: HJ vs H-aggregate models.
J Chem Phys
; 157(9): 094108, 2022 Sep 07.
Artigo
Inglês
| MEDLINE | ID: mdl-36075717
9.
Multi-layer Gaussian-based multi-configuration time-dependent Hartree (ML-GMCTDH) simulations of ultrafast charge separation in a donor-acceptor complex.
J Chem Phys
; 154(14): 144106, 2021 Apr 14.
Artigo
Inglês
| MEDLINE | ID: mdl-33858146
10.
Local-in-Time Error in Variational Quantum Dynamics.
Phys Rev Lett
; 124(15): 150601, 2020 Apr 17.
Artigo
Inglês
| MEDLINE | ID: mdl-32357037
11.
First-principles description of intra-chain exciton migration in an oligo(para-phenylene vinylene) chain. II. ML-MCTDH simulations of exciton dynamics at a torsional defect.
J Chem Phys
; 152(20): 204120, 2020 May 29.
Artigo
Inglês
| MEDLINE | ID: mdl-32486673
12.
First-principles description of intra-chain exciton migration in an oligo(para-phenylene vinylene) chain. I. Generalized Frenkel-Holstein Hamiltonian.
J Chem Phys
; 152(20): 204119, 2020 May 29.
Artigo
Inglês
| MEDLINE | ID: mdl-32486686
13.
Quantum dynamical simulations of intra-chain exciton diffusion in an oligo (para-phenylene vinylene) chain at finite temperature.
J Chem Phys
; 153(18): 184107, 2020 Nov 14.
Artigo
Inglês
| MEDLINE | ID: mdl-33187420
14.
First-principles quantum simulations of exciton diffusion on a minimal oligothiophene chain at finite temperature.
Faraday Discuss
; 221(0): 406-427, 2019 Dec 16.
Artigo
Inglês
| MEDLINE | ID: mdl-31596291
15.
Time-resolved spectra of I2 in a krypton crystal by G-MCTDH simulations: nonadiabatic dynamics, dissipation and environment driven decoherence.
Faraday Discuss
; 221(0): 30-58, 2019 Dec 16.
Artigo
Inglês
| MEDLINE | ID: mdl-31556416
16.
Open system dynamics using Gaussian-based multiconfigurational time-dependent Hartree wavefunctions: Application to environment-modulated tunneling.
J Chem Phys
; 150(22): 224106, 2019 Jun 14.
Artigo
Inglês
| MEDLINE | ID: mdl-31202230
17.
Quantum dynamics and spectroscopy of dihalogens in solid matrices. II. Theoretical aspects and G-MCTDH simulations of time-resolved coherent Raman spectra of Schrödinger cat states of the embedded I2Kr18 cluster.
J Chem Phys
; 150(6): 064112, 2019 Feb 14.
Artigo
Inglês
| MEDLINE | ID: mdl-30769994
18.
Quantum dynamics and spectroscopy of dihalogens in solid matrices. I. Efficient simulation of the photodynamics of the embedded I2Kr18 cluster using the G-MCTDH method.
J Chem Phys
; 150(6): 064111, 2019 Feb 14.
Artigo
Inglês
| MEDLINE | ID: mdl-30770011
19.
Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates.
J Chem Phys
; 150(24): 244114, 2019 Jun 28.
Artigo
Inglês
| MEDLINE | ID: mdl-31255086
20.
Complex Formation of the Tetracycline-Binding Aptamer Investigated by Specific Cross-Relaxation under DNP.
Angew Chem Int Ed Engl
; 58(15): 4863-4868, 2019 04 01.
Artigo
Inglês
| MEDLINE | ID: mdl-30768874