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Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study
Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study
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Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study

Oliva, Mónica ; Safont, Vicent S. ; González-Navarrete, Patricio ; Andrés, Juan

Theoretical chemistry accounts, 2017-04, Vol.136 (4), p.1-11, Article 51 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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2
Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4
Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4
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Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4

Martí, Sergio ; Moliner, Vicent ; Świderek, Katarzyna

Theoretical chemistry accounts, 2019-11, Vol.138 (11), p.1-12, Article 120 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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3
Microsolvation of lithium–phosphorus double helix: a DFT study
Microsolvation of lithium–phosphorus double helix: a DFT study
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Microsolvation of lithium–phosphorus double helix: a DFT study

Jana, Gourhari ; Jha, Ruchi ; Pan, Sudip ; Chattaraj, Pratim Kumar

Theoretical chemistry accounts, 2019-06, Vol.138 (6), p.1-10, Article 75 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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4
Fast calculation of two-electron-repulsion integrals: a numerical approach
Fast calculation of two-electron-repulsion integrals: a numerical approach
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Fast calculation of two-electron-repulsion integrals: a numerical approach

Lopes, Pedro E. M.

Theoretical chemistry accounts, 2017-09, Vol.136 (9), p.1-13, Article 112 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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5
What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study
What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study
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What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study

Derbali, Imene ; Zins, Emilie-Laure ; Alikhani, Mohammad Esmaïl

Journal of molecular modeling, 2019-12, Vol.25 (12), p.1-14, Article 363 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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6
Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density
Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density
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Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density

Guevara-Vela, José Manuel ; Rocha-Rinza, Tomás ; Pendás, Ángel Martín

Theoretical chemistry accounts, 2017-05, Vol.136 (5), p.1-5, Article 57 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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7
A theoretical investigation of water–solute interactions: from facial parallel to guest–host structures
A theoretical investigation of water–solute interactions: from facial parallel to guest–host structures
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A theoretical investigation of water–solute interactions: from facial parallel to guest–host structures

Kalai, Cairedine ; Zins, Emilie-Laure ; Alikhani, Mohammad Esmaïl

Theoretical chemistry accounts, 2017, Vol.136 (4), p.1-12, Article 48 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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