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Journal of Chemical Theory and Computation|March 2, 2023
Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?Carmelo Naim, Pau Besalú-Sala, Robert Zaleśny, et al.Journal of Chemical Theory and Computation|March 6, 2026
5- and 6-Membered Rings: A Natural Orbital Functional StudyIon Mitxelena, Juan Felipe Huan Lew-Yee, Mario PirisThe Journal of Physical Chemistry. A|June 13, 2015
Performance of PNOF6 for Hydrogen Abstraction ReactionsXabier Lopez, Mario Piris, Fernando Ruipérez, et al.Journal of Chemical Theory and Computation|November 22, 2021
Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical OrbitalsMauricio Rodríguez-Mayorga, Ion Mitxelena, Fabien Bruneval, et al.Physical Chemistry Chemical Physics : PCCP|January 12, 2018
New electron delocalization tools to describe the aromaticity in porphyrinoidsIrene Casademont-Reig, Tatiana Woller, Julia Contreras-García, et al.Dalton Transactions (Cambridge, England : 2003)|June 20, 2018
Tuning the affinity of catechols and salicylic acids towards Al(iii): characterization of Al-chelator interactionsGabriele Dalla Torre, Jon I Mujika, Elena Formoso, et al.Chemistryopen|April 13, 2019
The Coulomb Hole of the Ne AtomMauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, Xabier Lopez, et al.Physical Chemistry Chemical Physics : PCCP|September 6, 2018
The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12Long Van Duong, Eduard Matito, Miquel Solà, et al.Inorganic Chemistry|September 19, 2024
From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV-Vis Absorption SpectraSílvia Escayola, Jorge Labella, Dariusz W Szczepanik, et al.Angewandte Chemie (International Ed. in English)|November 15, 2017
Transition-Metal π-Ligation of a TetrahalodiboraneHolger Braunschweig, Rian D Dewhurst, J Oscar C Jiménez-Halla, et al.Pageof 19