Trabajos de Evelio Francisco

Chemistry


  Listando 30 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
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Article Questioning the orbital picture of magnetic spin coupling: a real space alternative Martin Pendas, A.; Francisco, E. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2021) DOI / 10.1039/d1cp03485e
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Article Photochemistry in Real Space: Batho- and Hypsochromism in the Water Dimer Fernandez-Alarcon, Alberto; Guevara-Vela, Jose Manuel; Casals-Sainz, Jose Luis; Costales, Aurora; Francisco, Evelio; Martin Pendas, Angel; Rocha Rinza, Tomas CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2020) DOI / 10.1002/chem.202002854
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Article Partition of electronic excitation energies: the IQA/EOM-CCSD method Fernandez-Alarcon, Alberto; Luis Casals-Sainz, Jose; Manuel Guevara-Vela, Jose; Costales, Aurora; Francisco, Evelio; Martin Pendas, Angel; Rocha-Rinza, Tomas PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c9cp00530g Green submitted
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Article Decoding real space bonding descriptors in valence bond language Martin Pendas, A.; Francisco, E. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c8cp01519h Green submitted
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Article On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds Martin Pendas, Angel; Luis Casals-Sainz, Jose; Francisco, Evelio CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2019) DOI / 10.1002/chem.201804160
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Article Real-Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength Menendez-Crespo, Daniel; Costales, Aurora; Francisco, Evelio; Martin Pendas, Angel CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2018) DOI / 10.1002/chem.201800979
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Article Quantum Chemical Topology as a Theory of Open Quantum Systems Martin Pendas, A.; Francisco, E. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2019) DOI / 10.1021/acs.jctc.8b01119
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Article Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning Francisco, Evelio; Costales, Aurora; Menendez-Herrero, Maria; Martin Pendas, Angel JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2021) DOI / 10.1021/acs.jpca.1c01689
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Article Exotic Bonding Regimes Uncovered in Excited States Luis Casals-Sainz, Jose; Jara-Cortes, Jesus; Hernandez-Trujillo, Jesus; Manuel Guevara-Vela, Jose; Francisco, Evelio; Martin Pendas, Angel CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2019) DOI / 10.1002/chem.201902369 Green submitted
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Article Where Does Electron Correlation Lie? Some Answers from a Real Space Partition Luis Casalz-Sainz, Jose; Manuel Guevara-Vela, Jose; Francisco, Evelio; Rocha-Rinza, Tomas; Martin Pendas, Angel CHEMPHYSCHEM 1439-4235 (2017) DOI / 10.1002/cphc.201700940
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Article From quantum fragments to Lewis structures: electron counting in position space Martin Pendas, A.; Francisco, E. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c8cp04090g
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Article Electron-pair bonding in real space. Is the charge-shift family supported Luis Casals-Sainz, J.; Jimenez-Gravalos, F.; Francisco, E.; Martin Pendas, A. CHEMICAL COMMUNICATIONS 1359-7345 (2019) DOI / 10.1039/c9cc02123j Green submitted
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Review Chemical Bonding from the Statistics of the Electron Distribution Martin Pendas, Angel; Francisco, Evelio CHEMPHYSCHEM 1439-4235 (2019) DOI / 10.1002/cphc.201900641 Green submitted
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Article DFT performance in the IQA energy partition of small water clusters Jimenez-Gravalos, Fernando; Luis Casals-Sainz, Jose; Francisco, Evelio; Rocha-Rinza, Tomas; Martin Pendas, Angel; Manuel Guevara-Vela, Jose THEORETICAL CHEMISTRY ACCOUNTS 1432-881X (2020) DOI / 10.1007/s00214-019-2514-2
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Article Efficient implementation of the interacting quantum atoms energy partition of the second-order Moller-Plesset energy Luis Casals-Sainz, Jose; Manuel Guevara-Vela, Jose; Francisco, Evelio; Rocha-Rinza, Tomas; Martin Pendas, Angel JOURNAL OF COMPUTATIONAL CHEMISTRY 0192-8651 (2020) DOI / 10.1002/jcc.26169
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Article Local spin and open quantum systems: clarifying misconceptions, unifying approaches Martin Pendas, A.; Francisco, E. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2021) DOI / 10.1039/d0cp05946c
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Article An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor Martin Pendas, Angel; Manuel Guevara-Vela, Jose; Menendez Crespo, Daniel; Costales, Aurora; Francisco, Evelio PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2017) DOI / 10.1039/c6cp07617c Green published
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Article Electronegativity equalization: taming an old problem with new tools Casals-Sainz, J. Luis; Francisco, E.; Martin Pendas, A. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/d0cp04381h
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Article The nature of the intermolecular interaction in (H2X)(2) (X = O, S, Se) Fernandez-Alarcon, Alberto; Guevara-Vela, Jose Manuel; Casals-Sainz, Jose Luis; Francisco, Evelio; Costales, Aurora; Pendas, Angel Martin; Rocha-Rinza, Tomas PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2021) DOI / 10.1039/d1cp00047k
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Article Interacting Quantum Atoms Method for Crystalline Solids Crespo, Daniel Menendez; Wagner, Frank Richard; Francisco, Evelio; Pendas, Angel Martin; Grin, Yuri; Kohout, Miroslav JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2021) DOI / 10.1021/acs.jpca.1c06574 Hybrid, Green published
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Article Real space bond orders are energetic descriptors Martin Pendas, A.; Francisco, E. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c8cp02485e
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Article Fluorine conformational effects characterized by energy decomposition analysis Diaz, Natalia; Jimenez-Gravalos, Fernando; Suarez, Dimas; Francisco, Evelio; Martin-Pendas, Angel PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c9cp05009d
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Article Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions Suarez, Dimas; Diaz, Natalia; Francisco, Evelio; Martin Pendas, Angel CHEMPHYSCHEM 1439-4235 (2018) DOI / 10.1002/cphc.201701021
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Article Implementation of the interacting quantum atom energy decomposition using the CASPT2 method Jara-Cortes, Jesus; Leal-Sanchez, Edith; Francisco, Evelio; Perez-Pimienta, Jose A.; Martin Pendas, Angel; Hernandez-Trujillo, Jesus PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2021) DOI / 10.1039/d1cp02837e
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Article Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions Jimenez-Gravalos, Fernando; Diaz, Natalia; Francisco, Evelio; Martin-Pendas, Angel; Suarez, Dimas CHEMPHYSCHEM 1439-4235 (2018) DOI / 10.1002/cphc.201800733
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Article A Multipolar Approach to the Interatomic Covalent Interaction Energy Francisco, Evelio; Menendez Crespo, Daniel; Costales, Aurora; Martin Pendas, Angel JOURNAL OF COMPUTATIONAL CHEMISTRY 0192-8651 (2017) DOI / 10.1002/jcc.24758 Green submitted
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Article Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools Luis Casals-Sainz, Jose; Jimenez-Gravalos, Fernando; Costales, Aurora; Francisco, Evelio; Martin Pendas, Angel JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2018) DOI / 10.1021/acs.jpca.7b10714 Green submitted
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Article Anti-ohmic single molecule electron transport: is it feasible? Gil-Guerrero, Sara; Ramos-Berdullas, Nicolas; Martin Pendas, Angel; Francisco, Evelio; Mandado, Marcos NANOSCALE ADVANCES 2516-0230 (2019) DOI / 10.1039/c8na00384j Gold DOAJ
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Review Interacting Quantum Atoms-A Review Manuel Guevara-Vela, Jose; Francisco, Evelio; Rocha-Rinza, Tomas; Martin Pendas, Angel MOLECULES (2020) DOI / 10.3390/molecules25174028 Gold, Green published
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Article Bond Order Densities in Real Space Luis Casals-Sainz, Jose; Fernandez-Alarcon, A.; Francisco, Evelio; Costales, Aurora; Martin Pendas, Angel JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2020) DOI / 10.1021/acs.jpca.9b10113 Green submitted

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