Detalhe da pesquisa
1.
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine.
J Am Chem Soc
; 146(12): 8179-8188, 2024 Mar 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-38470354
2.
Breaking the Rules: On the Relative Stability of Some Methylencyclopropane and Methylcyclopropene Derivatives.
Chemistry
; 30(29): e202400431, 2024 May 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-38483818
3.
Changing aromatic properties through stacking: the face-to-face dimer of Ni(II) bis(pentafluorophenyl)norcorrole.
Phys Chem Chem Phys
; 26(20): 14777-14786, 2024 May 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38716819
4.
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics.
J Chem Phys
; 160(13)2024 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38557842
5.
Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear-Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics.
J Phys Chem A
; 127(44): 9322-9333, 2023 Nov 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37889479
6.
A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals.
J Chem Phys
; 159(23)2023 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38099541
7.
Electronic Circular Dichroism Imaging (ECDi) Casts a New Light on the Origin of Solid-State Chiroptical Properties.
Chemistry
; 28(4): e202103632, 2022 Jan 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-34935206
8.
Multiscale Models for Light-Driven Processes.
Annu Rev Phys Chem
; 72: 489-513, 2021 04 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-33561359
9.
A Unique and Stable Polyproline I Helix Sorted out from Conformational Equilibrium by Solvent Polarity.
J Org Chem
; 87(21): 13715-13725, 2022 11 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-36242553
10.
Probing aqueous ions with non-local Auger relaxation.
Phys Chem Chem Phys
; 24(15): 8661-8671, 2022 Apr 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-35356960
11.
Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation.
J Phys Chem A
; 126(38): 6780-6789, 2022 Sep 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-36107729
12.
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition.
J Chem Phys
; 157(8): 084122, 2022 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36050000
13.
The He-H3 + complex. I. Vibration-rotation-tunneling states and transition probabilities.
J Chem Phys
; 156(14): 144307, 2022 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35428397
14.
The He-H3 + complex. II. Infrared predissociation spectrum and energy term diagram.
J Chem Phys
; 156(14): 144308, 2022 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35428379
15.
A Proline Mimetic for the Design of New Stable Secondary Structures: Solvent-Dependent Amide Bond Isomerization of (S)-Indoline-2-carboxylic Acid Derivatives.
J Org Chem
; 86(12): 7946-7954, 2021 06 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34080867
16.
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone.
J Chem Phys
; 154(18): 184107, 2021 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241028
17.
NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals.
J Chem Phys
; 155(7): 074105, 2021 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34418917
18.
How accurate are EOM-CC4 vertical excitation energies?
J Chem Phys
; 154(22): 221103, 2021 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241206
19.
Vibrational Excitation Hindering an Ion-Molecule Reaction: The c-C_{3}H_{2}
Phys Rev Lett
; 124(23): 233401, 2020 Jun 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-32603166
20.
Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA.
Phys Chem Chem Phys
; 22(35): 19532-19541, 2020 Sep 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-32844823