Detalhe da pesquisa
1.
Correction: Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes.
Phys Chem Chem Phys
; 25(33): 22535-22537, 2023 Aug 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37278527
2.
Understanding excited state properties of host materials in OLEDs: simulation of absorption spectrum of amorphous 4,4-bis(carbazol-9-yl)-2,2-biphenyl (CBP).
Phys Chem Chem Phys
; 24(7): 4576-4587, 2022 Feb 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-35132429
3.
Wavefunction frozen-density embedding with one-dimensional periodicity: Electronic polarization effects from local perturbations.
J Chem Phys
; 157(13): 134109, 2022 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36209012
4.
Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding.
J Chem Phys
; 157(20): 204101, 2022 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36456237
5.
Geometry dependence of excitonic couplings and the consequences for configuration-space sampling.
J Comput Chem
; 42(20): 1402-1418, 2021 07 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-33993548
6.
Combining wavefunction frozen-density embedding with one-dimensional periodicity.
J Chem Phys
; 154(10): 104114, 2021 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33722017
7.
A Fock-operator complete active space self-consistent field (CAS-SCF) method combined with frozen-density embedding.
J Chem Phys
; 154(8): 084120, 2021 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33639751
8.
Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes.
Phys Chem Chem Phys
; 22(19): 10500-10518, 2020 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31950960
9.
Ultrafast Singlet Fission and Intersystem Crossing in Halogenated Tetraazaperopyrenes.
J Phys Chem A
; 124(39): 7857-7868, 2020 Oct 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32962348
10.
Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding.
J Chem Phys
; 152(17): 174109, 2020 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32384836
11.
Twisting the TAPPs: Bay-Substituted Non-planar Tetraazapero-pyrenes and their Reduced Anions.
Chemistry
; 25(64): 14669-14678, 2019 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-31529719
12.
Origin of the Solvatochromism in Organic Fluorophores with Flexible Side Chains: A Case Study of Flugi-2.
J Phys Chem A
; 123(21): 4581-4587, 2019 May 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-31046275
13.
Understanding UV-Vis Spectra of Halogenated Tetraazaperopyrenes (TAPPs): A Computational Study.
J Phys Chem A
; 123(14): 3160-3169, 2019 Apr 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-30869896
14.
The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory.
J Chem Phys
; 150(18): 184110, 2019 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31091924
15.
Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties.
J Chem Phys
; 150(16): 164125, 2019 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31042876
16.
Communication: Biological applications of coupled-cluster frozen-density embedding.
J Chem Phys
; 148(14): 141101, 2018 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-29655359
17.
Analytical nuclear excited-state gradients for the Tamm-Dancoff approximation using uncoupled frozen-density embedding.
J Comput Chem
; 38(27): 2316-2325, 2017 10 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28766728
18.
Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties.
J Comput Chem
; 38(19): 1693-1703, 2017 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28514521
19.
Wave-function frozen-density embedding: Approximate analytical nuclear ground-state gradients.
J Comput Chem
; 37(12): 1092-101, 2016 May 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-26804310
20.
Photophysical Properties of Benzoylgermane and para-Substituted Derivatives: Substituent Effects on Electronic Transitions.
Chemphyschem
; 17(21): 3460-3469, 2016 Nov 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-27633161