Search Results - "Casals‐Sainz, José Luis"

Dative and Electron‐Sharing Bonding in C2F4 by Andrada, Diego M., Casals‐Sainz, José Luis, Martín Pendás, Ángel, Frenking, Gernot

“…The reaction pathway for the rupture of the carbon–carbon double bond of C2F4 has been calculated with ab initio methods at the CASSCF(8,8)+NEVPT2/aug‐cc‐pVTZ…”
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Exotic Bonding Regimes Uncovered in Excited States by Casals‐Sainz, José Luis, Jara‐Cortés, Jesús, Hernández‐Trujillo, Jesús, Guevara‐Vela, José Manuel, Francisco, Evelio, Pendás, Ángel Martín

“…Real‐space tools were employed to show that the chemical bonding scenario used routinely to understand ground states lacks the necessary flexibility in excited…”
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Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy by Casals‐Sainz, José Luis, Guevara‐Vela, José Manuel, Francisco, Evelio, Rocha‐Rinza, Tomás, Martín Pendás, Ángel

“…We describe an efficient implementation of the partition of the second‐order Møller–Plesset (MP2) correlation energy within the interacting quantum atoms (IQA)…”
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Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer by Fernández‐Alarcón, Alberto, Guevara‐Vela, José Manuel, Casals‐Sainz, José Luis, Costales, Aurora, Francisco, Evelio, Martín Pendás, Ángel, Rocha Rinza, Tomás

“…The development of chemical intuition in photochemistry faces several difficulties that result from the inadequacy of the one‐particle picture, the…”
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The Activation Strain Model in the Light of Real Space Energy Partitions by Casals‐Sainz, José Luis, Francisco, Evelio, Martín Pendás, Ángel

“…The distortion/interaction or activation strain model (ASM) of chemical reactivity is examined in real space through the interacting quantum atoms (IQA)…”
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Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer by Fernández‐Alarcón, Alberto, Guevara‐Vela, José Manuel, Casals‐Sainz, José Luis, Costales, Aurora, Francisco, Evelio, Martín Pendás, Ángel, Rocha Rinza, Tomás

“…Invited for the cover of this issue is Alberto Fernández‐Alarcón and co‐workers at The Institute of Chemistry of the National Autonomous University of Mexico…”
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Bond Order Densities in Real Space by Casals-Sainz, José Luis, Fernández-Alarcón, A, Francisco, Evelio, Costales, Aurora, Martín Pendás, Ángel

“…In this contribution we introduce the concept of bond order density (BOD) on the basis of a previous work on natural adaptive orbitals. We show that BODs may…”
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Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools by Casals-Sainz, José Luis, Jiménez-Grávalos, Fernando, Costales, Aurora, Francisco, Evelio, Pendás, Ángel Martín

“…We apply several modern quantum chemical topology (QCT) tools to explore the chemical bonding in well established beryllium bonds. By using the interacting…”
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Tetrel Interactions from an Interacting Quantum Atoms Perspective by Casals-Sainz, José Luis, Castro, Aurora Costales, Francisco, Evelio, Pendás, Ángel Martín

“…Tetrel bonds, the purportedly non-covalent interaction between a molecule that contains an atom of group 14 and an anion or (more generally) an atom or…”
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On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds by Pendás, Angel Martin, Casals‐Sainz, Jose Luis, Francisco, Evelio

“…The increasing availability of real‐space interaction energies between quantum atoms or fragments that provide a chemically intuitive decomposition of…”
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Dative and Electron-Sharing Bonding in C 2 F 4 by Andrada, Diego M, Casals-Sainz, José Luis, Martín Pendás, Ángel, Frenking, Gernot

“…The reaction pathway for the rupture of the carbon-carbon double bond of C F has been calculated with ab initio methods at the CASSCF(8,8)+NEVPT2/aug-cc-pVTZ…”
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DFT performance in the IQA energy partition of small water clusters by Jiménez-Grávalos, Fernando, Casals-Sainz, José Luis, Francisco, Evelio, Rocha-Rinza, Tomás, Martín Pendás, Ángel, Guevara-Vela, José Manuel

“…This paper addresses an assessment of the performance of a large set of exchange-correlation functionals in the description of hydrogen bonding within the…”
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Front Cover: Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer (Chem. Eur. J. 71/2020) by Fernández‐Alarcón, Alberto, Guevara‐Vela, José Manuel, Casals‐Sainz, José Luis, Costales, Aurora, Francisco, Evelio, Martín Pendás, Ángel, Rocha Rinza, Tomás

“…Red and blue‐shifts (depicted by the light intensity of the chandeliers and the background curtain) are explained in this work via real‐space methods and…”
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Dative and Electron-Sharing Bonding in C2 F4 by Andrada, Diego M, Casals-Sainz, José Luis, Martín Pendás, Ángel, Frenking, Gernot

“…The reaction pathway for the rupture of the carbon-carbon double bond of C2 F4 has been calculated with ab initio methods at the CASSCF(8,8)+NEVPT2/aug-cc-pVTZ…”
Get full text