Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set.

Autor: Li H; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Health and Life Sciences, F-75005 Paris, France., Briccolani-Bandini L; Dipartimento di Chimica 'Ugo Schiff', Università degli Studi di Firenze, Via della Lastruccia 3, Sesto Fiorentino 50019, Italy., Tirri B; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Health and Life Sciences, F-75005 Paris, France., Cardini G; Dipartimento di Chimica 'Ugo Schiff', Università degli Studi di Firenze, Via della Lastruccia 3, Sesto Fiorentino 50019, Italy., Brémond E; ITODYS, CNRS, Université de Paris, Paris F-75006, France., Sancho-García JC; Departamento de Química Física, Universidad de Alicante, Alicante E-03080, Spain., Adamo C; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Health and Life Sciences, F-75005 Paris, France.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2024 Aug 08; Vol. 128 (31), pp. 6581-6592. Date of Electronic Publication: 2024 Jul 27.

On the role of the nonlocal Hartree-Fock exchange in ab initio quantum transport: Hydrogen in Platinum nanocontacts revisited

Autor: Garcia, Y., Sancho-Garcia, JC.

We propose a practical way to overcome the ubiquitous problem of the overestimation of the zero-bias and zero-temperature conductance, which is associated to the use of local approximations to the exchange-correlation functional in Density-Functional

Externí odkaz: http://arxiv.org/abs/0809.1031

Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem.

Autor: Li H; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Health and Life Sciences, F-75005 Paris, France. carlo.adamo@chimieparistech.psl.eu., Brémond E; Université Paris Cité, ITODYS, CNRS, F-75006 Paris, France., Sancho-García JC; Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain., Pérez-Jiménez ÁJ; Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain., Scalmani G; Gaussian, Inc., Wallingford, CT 06492, USA., Frisch MJ; Gaussian, Inc., Wallingford, CT 06492, USA., Adamo C; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Health and Life Sciences, F-75005 Paris, France. carlo.adamo@chimieparistech.psl.eu.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Mar 06; Vol. 26 (10), pp. 8094-8105. Date of Electronic Publication: 2024 Mar 06.

Computational Design of Multiple Resonance-Type BN Molecules for Inverted Singlet and Triplet Excited States.

Autor: Pu YJ; RIKEN Center for Emergent Matter Science (CEMS), Wako, Saitama 351-0198, Japan., Valverde D; Laboratory for Computational Modeling of Functional Materials, Namur Institute of Structured Matter, Université de Namur, Rue de Bruxelles, 61, B-5000 Namur, Belgium., Sancho-García JC; Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain., Olivier Y; Laboratory for Computational Modeling of Functional Materials, Namur Institute of Structured Matter, Université de Namur, Rue de Bruxelles, 61, B-5000 Namur, Belgium.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2023 Dec 07; Vol. 127 (48), pp. 10189-10196. Date of Electronic Publication: 2023 Nov 27.

Correlation vs. exchange competition drives the singlet-triplet excited-state inversion in non-alternant hydrocarbons.

Autor: Sandoval-Salinas ME; Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain. jc.sancho@ua.es.; School of Physical and Chemical Science, Queen Mary University of London, London, UK., Ricci G; Unité de Chimie Physique Théorique et Structurale, & Laboratoire de Physique du Solid, Namur Institute of Structured Matter, Université de Namur, B-5000 Namur, Belgium. yoann.olivier@unamur.be., Pérez-Jiménez AJ; Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain. jc.sancho@ua.es., Casanova D; Donostia International Physics Center (DIPC), E-20018 Donostia, Euskadi, Spain. david.casanova@ehu.es.; IKERBASQUE-Basque Foundation for Science, E-48009 Bilbao, Euskadi, Spain., Olivier Y; Unité de Chimie Physique Théorique et Structurale, & Laboratoire de Physique du Solid, Namur Institute of Structured Matter, Université de Namur, B-5000 Namur, Belgium. yoann.olivier@unamur.be., Sancho-García JC; Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain. jc.sancho@ua.es.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 Oct 11; Vol. 25 (39), pp. 26417-26428. Date of Electronic Publication: 2023 Oct 11.