Detalhe da pesquisa
1.
Chemical Bonding and the Role of Node-Induced Electron Confinement.
J Am Chem Soc
; 146(14): 9532-9543, 2024 Apr 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-38532619
2.
Mechanistic Insights into the Origins of Selectivity in a Cu-Catalyzed C-H Amidation Reaction.
J Am Chem Soc
; 146(9): 6168-6177, 2024 Mar 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-38381006
3.
Selective Adsorption of Oxygen from Humid Air in a Metal-Organic Framework with Trigonal Pyramidal Copper(I) Sites.
J Am Chem Soc
; 146(5): 3160-3170, 2024 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38276891
4.
Quantum chemical modeling of hydrogen binding in metal-organic frameworks: validation, insight, predictions and challenges.
Phys Chem Chem Phys
; 26(8): 6490-6511, 2024 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38324335
5.
Stripping away ion hydration shells in electrical double-layer formation: Water networks matter.
Proc Natl Acad Sci U S A
; 118(47)2021 11 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-34782461
6.
Indolo[2,3-b]quinoxaline as a Low Reduction Potential and High Stability Anolyte Scaffold for Nonaqueous Redox Flow Batteries.
J Am Chem Soc
; 145(34): 18877-18887, 2023 Aug 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37585274
7.
The Energetic Origins of Pi-Pi Contacts in Proteins.
J Am Chem Soc
; 2023 Nov 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37917924
8.
Computational Studies of Rubber Ozonation Explain the Effectiveness of 6PPD as an Antidegradant and the Mechanism of Its Quinone Formation.
Environ Sci Technol
; 57(13): 5216-5230, 2023 04 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-36961979
9.
Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron-Withdrawing Groups.
J Phys Chem A
; 127(3): 634-644, 2023 Jan 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-36638240
10.
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions.
J Phys Chem A
; 127(7): 1760-1774, 2023 Feb 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-36753558
11.
Excited-State Dynamics during Primary C-I Homolysis in Acetyl Iodide Revealed by Ultrafast Core-Level Spectroscopy.
J Phys Chem A
; 127(18): 4103-4114, 2023 May 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-37103479
12.
Magic Numbers and Stabilities of Photoionized Water Clusters: Computational and Experimental Characterization of the Nanosolvated Hydronium Ion.
J Phys Chem A
; 127(29): 5999-6011, 2023 Jul 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-37441795
13.
Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy.
J Chem Phys
; 158(23)2023 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37338032
14.
Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller-Plesset theory.
J Chem Phys
; 158(6): 064105, 2023 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36792513
15.
Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory.
J Chem Phys
; 159(17)2023 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37933781
16.
Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments.
J Chem Phys
; 158(20)2023 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37218699
17.
Fantastical excited state optimized structures and where to find them.
J Chem Phys
; 159(17)2023 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37916588
18.
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3.
J Chem Phys
; 158(16)2023 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37114707
19.
Probing C-I bond fission in the UV photochemistry of 2-iodothiophene with core-to-valence transient absorption spectroscopy.
J Chem Phys
; 159(3)2023 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37466229
20.
When Is a Bond Broken? The Polarizability Perspective.
Angew Chem Int Ed Engl
; 62(46): e202312078, 2023 Nov 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-37713599