Detalhe da pesquisa
1.
On-surface synthesis of a doubly anti-aromatic carbon allotrope.
Nature
; 623(7989): 977-981, 2023 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-37880363
2.
Ultrafast fragmentation of highly-excited doubly-ionized deoxyribose: role of the liquid water environment.
Phys Chem Chem Phys
; 26(21): 15693-15704, 2024 May 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-38766756
3.
Aromaticity Reversal Induced by Vibrations in Cyclo[16]carbon.
J Am Chem Soc
; 145(49): 26962-26972, 2023 Dec 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38039504
4.
A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born-Oppenheimer formulation of molecular quantum systems.
J Chem Phys
; 158(21)2023 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37272571
5.
Optimizing Quantum Classification Algorithms on Classical Benchmark Datasets.
Entropy (Basel)
; 25(6)2023 May 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-37372204
6.
Molecular Quantum Dynamics: A Quantum Computing Perspective.
Acc Chem Res
; 54(23): 4229-4238, 2021 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34787398
7.
Probing Molecular Excited States by Atomic Force Microscopy.
Phys Rev Lett
; 126(17): 176801, 2021 Apr 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-33988431
8.
Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems.
J Chem Phys
; 154(11): 114105, 2021 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33752343
9.
Vibrational coherence transfer in the ultrafast intersystem crossing of a diplatinum complex in solution.
Proc Natl Acad Sci U S A
; 115(28): E6396-E6403, 2018 07 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-29941568
10.
Nonadiabatic Molecular Quantum Dynamics with Quantum Computers.
Phys Rev Lett
; 125(26): 260511, 2020 Dec 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-33449795
11.
Correlation effects in parallel tempering and the role of the swapping frequency.
Phys Chem Chem Phys
; 22(19): 10802-10806, 2020 May 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-32319994
12.
Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective.
Phys Chem Chem Phys
; 22(35): 19512-19521, 2020 Sep 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-32839805
13.
Quantum equilibration of the double-proton transfer in a model system porphine.
Phys Chem Chem Phys
; 22(39): 22332-22341, 2020 Oct 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33020767
14.
Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?
J Chem Phys
; 152(12): 124107, 2020 Mar 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-32241157
15.
Nonunitary Operations for Ground-State Calculations in Near-Term Quantum Computers.
Phys Rev Lett
; 123(13): 130501, 2019 Sep 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-31697518
16.
Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation.
J Phys Chem A
; 122(24): 5311-5320, 2018 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-29846073
17.
Tris-heteroleptic Iridium Complexes Based on Cyclometalated Ligands with Different Cores.
Inorg Chem
; 56(19): 11565-11576, 2017 Oct 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-28921970
18.
Nonadiabatic molecular dynamics simulations: synergies between theory and experiments.
Acc Chem Res
; 48(3): 792-800, 2015 Mar 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-25647401
19.
Decoherence, control and attosecond probing of XUV-induced charge migration in biomolecules. A theoretical outlook.
Faraday Discuss
; 194: 41-59, 2016 12 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-27711812
20.
Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine.
Chemphyschem
; 16(10): 2127-33, 2015 Jul 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-26036986