Detalles de la búsqueda
1.
Connection between nuclear and electronic Fukui functions beyond frontier molecular orbitals.
J Chem Phys
; 159(12)2023 Sep 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-38127388
2.
A deeper analysis of the role of synchronicity on the Bell-Evans-Polanyi plot in multibond chemical reactions: a path-dependent reaction force constant.
Phys Chem Chem Phys
; 24(24): 14772-14779, 2022 Jun 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-35686531
3.
5-HT2 Receptor Subfamily and the Halogen Bond Promise.
J Chem Inf Model
; 61(10): 5001-5012, 2021 10 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-34617740
4.
1,3-Dipolar Cycloadditions by a Unified Perspective Based on Conceptual and Thermodynamics Models of Chemical Reactivity.
J Phys Chem A
; 125(3): 801-815, 2021 Jan 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-33448854
5.
Unusual Oxidative Dealkylation Strategy toward Functionalized Phenalenones as Singlet Oxygen Photosensitizers and Photophysical Studies.
J Org Chem
; 85(16): 10603-10616, 2020 Aug 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-32615757
6.
Real-Space Approach to the Reaction Force: Understanding the Origin of Synchronicity/Nonsynchronicity in Multibond Chemical Reactions.
J Phys Chem A
; 124(10): 1959-1972, 2020 Mar 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-32058718
7.
Scrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial-equatorial decomposition: a DFT study.
Phys Chem Chem Phys
; 21(30): 16601-16614, 2019 Jul 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-31317155
8.
Effect of the exchange-correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels-Alder reactions: a reaction force constant analysis.
Phys Chem Chem Phys
; 21(14): 7412-7428, 2019 Apr 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-30864565
9.
Hydrogenation of Multiple Bonds by Geminal Aminoborane-Based Frustrated Lewis Pairs.
Chemistry
; 24(35): 8833-8840, 2018 Jun 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-29656475
10.
Deeper Insight into the Factors Controlling H2 Activation by Geminal Aminoborane-Based Frustrated Lewis Pairs.
Chemistry
; 22(52): 18801-18809, 2016 Dec 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-27859795
11.
A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs.
Phys Chem Chem Phys
; 17(16): 10715-25, 2015 Apr 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-25812082
12.
Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels-Alder reactions.
Phys Chem Chem Phys
; 16(14): 6726-34, 2014 Apr 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-24589878
13.
Traditional and ion-pair halogen-bonded complexes between chlorine and bromine derivatives and a nitrogen-heterocyclic carbene.
J Phys Chem A
; 118(40): 9552-60, 2014 Oct 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-25188812
14.
The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes.
Phys Chem Chem Phys
; 15(19): 7311-20, 2013 May 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-23575799
15.
New insights into H2 activation by intramolecular frustrated Lewis pairs based on aminoboranes: the local electrophilicity index of boron as a suitable indicator to tune the reversibility of the process.
Chem Sci
; 14(42): 11798-11808, 2023 Nov 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-37920343
16.
Unconventional OFF-ON Response of a Mono(calix[4]arene)-Substituted BODIPY Sensor for Hg2+ through Dimerization Reversion.
ACS Omega
; 8(1): 819-828, 2023 Jan 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-36643454
17.
The reaction force constant: an indicator of the synchronicity in double proton transfer reactions.
Phys Chem Chem Phys
; 14(31): 11125-34, 2012 Aug 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-22782086
18.
Theoretical analysis based on X-H bonding strength and electronic properties in red- and blue-shifting hydrogen-bonded X-H···π complexes.
Phys Chem Chem Phys
; 13(4): 1552-9, 2011 Jan 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-21116561
19.
Regioselectivity of radical additions to substituted alkenes: insight from conceptual density functional theory.
J Org Chem
; 75(15): 4964-74, 2010 Aug 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-20614876
20.
Elucidating sensing mechanisms of a pyrene excimer-based calix[4]arene for ratiometric detection of Hg(ii) and Ag(i) and chemosensor behaviour as INHIBITION or IMPLICATION logic gates.
RSC Adv
; 10(37): 21963-21973, 2020 Jun 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-35516608