Detalhe da pesquisa
1.
Accurate Potential Energy Surfaces Using Atom-Centered Potentials and Minimal High-Level Data.
J Phys Chem A
; 127(38): 8015-8024, 2023 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37712536
2.
Electrochemical PINOylation of Methylarenes: Improving the Scope and Utility of Benzylic Oxidation through Mediated Electrolysis.
J Am Chem Soc
; 144(33): 15295-15302, 2022 08 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35972068
3.
Bimodal Evans-Polanyi Relationships in Hydrogen Atom Transfer from C(sp3)-H Bonds to the Cumyloxyl Radical. A Combined Time-Resolved Kinetic and Computational Study.
J Am Chem Soc
; 143(30): 11759-11776, 2021 08 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-34309387
4.
Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes.
J Phys Chem A
; 125(16): 3369-3377, 2021 Apr 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-33876642
5.
Reply to the 'Comment on "Extent of conjugation in diazonium-derived layers in molecular junction devices determined by experiment and modelling"' by R. L. McCreery, S. K. Saxena, M. Supur and U. Tefashe, Phys. Chem. Chem. Phys., 2020, 22, DOI: 10.1039/d0cp02412k.
Phys Chem Chem Phys
; 22(37): 21547-21549, 2020 Sep 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-32926017
6.
Evaluation of Polar Effects in Hydrogen Atom Transfer Reactions from Activated Phenols.
J Org Chem
; 84(4): 1778-1786, 2019 02 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-30668097
7.
Extent of conjugation in diazonium-derived layers in molecular junction devices determined by experiment and modelling.
Phys Chem Chem Phys
; 21(30): 16762-16770, 2019 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31328202
8.
Extremely Fast Hydrogen Atom Transfer between Nitroxides and HOO· Radicals and Implication for Catalytic Coantioxidant Systems.
J Am Chem Soc
; 140(32): 10354-10362, 2018 08 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-30022659
9.
Ab initio characterization of coupling strength for all types of dangling-bond pairs on the hydrogen-terminated Si(100)-2 × 1 surface.
J Chem Phys
; 148(15): 154701, 2018 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-29679977
10.
Hydrogen Atom Transfer (HAT) Processes Promoted by the Quinolinimide-N-oxyl Radical. A Kinetic and Theoretical Study.
J Org Chem
; 82(12): 6133-6141, 2017 06 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-28534620
11.
Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation.
J Phys Chem A
; 119(25): 6703-13, 2015 Jun 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-26030132
12.
Kinetics of the addition of olefins to Si-centered radicals: the critical role of dispersion interactions revealed by theory and experiment.
J Phys Chem A
; 119(22): 5883-8, 2015 Jun 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-25950108
13.
Absolute rate constants for hydrogen atom transfer from tertiary amides to the cumyloxyl radical: evaluating the role of stereoelectronic effects.
J Org Chem
; 79(15): 7179-84, 2014 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-25010592
14.
Importance of π-stacking interactions in the hydrogen atom transfer reactions from activated phenols to short-lived N-oxyl radicals.
J Org Chem
; 79(11): 5209-18, 2014 Jun 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-24784172
15.
Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory.
J Chem Phys
; 140(18): 18A542, 2014 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24832350
16.
Effect of metal ions on the reactions of the cumyloxyl radical with hydrogen atom donors. Fine control on hydrogen abstraction reactivity determined by Lewis acid-base interactions.
J Am Chem Soc
; 135(1): 415-23, 2013 Jan 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-23215017
17.
Reactions of the cumyloxyl and benzyloxyl radicals with tertiary amides. Hydrogen abstraction selectivity and the role of specific substrate-radical hydrogen bonding.
J Org Chem
; 78(12): 5909-17, 2013 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-23713448
18.
Reactions of the phthalimide N-oxyl radical (PINO) with activated phenols: the contribution of π-stacking interactions to hydrogen atom transfer rates.
J Org Chem
; 78(3): 1026-37, 2013 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-23289435
19.
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies.
Phys Chem Chem Phys
; 15(31): 12821-8, 2013 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-23803877
20.
Modeling noncovalent radical-molecule interactions using conventional density-functional theory: beware erroneous charge transfer.
J Phys Chem A
; 117(5): 947-52, 2013 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-23323943