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Concerted double proton-transfer electron-transfer between catechol and superoxide radical anion

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (38), p.26179-26190

2017

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Hydrogen Bonds and n → π Interactions in the Acetylation of Propranolol Catalyzed by Candida antarctica Lipase B: A QTAIM Study

ACS omega, 2021-08, Vol.6 (32), p.20992-21004

2021

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QM/MM study of the absorption spectra of DsRed.M1 chromophores

Journal of computational chemistry, 2010-06, Vol.31 (8), p.1603-1612

2010

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Quantum Refinement of Protein Structures: Implementation and Application to the Red Fluorescent Protein DsRed.M1

The journal of physical chemistry. B, 2010-11, Vol.114 (46), p.15413-15423

2010

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QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed

Physical chemistry chemical physics : PCCP, 2010-03, Vol.12 (10), p.2450-2458

2010

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QM/MM Study of the Monomeric Red Fluorescent Protein DsRed.M1

The journal of physical chemistry. B, 2009-12, Vol.113 (52), p.16622-16631

2009

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Effects of the molecular structure on the electronic vertical spectrum of oxoglaucine

Revista colombiana de química, 2018-01, Vol.47 (1), p.64-76

2018

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Función de los confórmeros de ataque cercano en la acilación enantioselectiva del (R,S)-propranolol catalizada por lipasa B de Candida antarctica

Revista Colombiana de biotecnologia, 2018-01, Vol.20 (1), p.16-30

2018

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Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin-orbit coupling

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (17), p.11350-11358

2015

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Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.305-312

2016

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QTAIM based descriptors for the classification of acrylates

Theoretical chemistry accounts, 2023-12, Vol.142 (12), Article 131

2023

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Analysis of epidemiological association patterns of serum thyrotropin by combining random forests and Bayesian networks

PloS one, 2022-07, Vol.17 (7), p.e0271610-e0271610

2022

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Correlation between the Stereochemistry and Bioactivity in Octahedral Rhodium Prolinato Complexes

Inorganic chemistry, 2015-08, Vol.54 (16), p.8111-8120

2015

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Concerted double proton-transfer electron-transfer between catechol and superoxide radical anionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03930a

2017-10

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QM/MM calculation of solvent effects on absorption spectra of guanine

Journal of computational chemistry, 2010-01, Vol.31 (1), p.90-106

2010

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Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B

ACS catalysis, 2017-01, Vol.7 (1), p.115-127

2017

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The 15N chemical shifts in mixed NB2Si and NBSi2 environments of Si3B3N7--a theoretical investigation

Solid state nuclear magnetic resonance, 2006-07, Vol.30 (1), p.16-28

2006

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Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin-orbit couplingElectronic supplementary information (ESI) available: The equilibrium geometries of the ground and excited states of oxonine and selenine, together with their TDDFT adiabatic energies, results regarding to the basis set choice of oxonine and the dependence of the computed intersystem crossing rate constants on technical computational parameters. See DOI: 10.1039/c5cp00194c

2015-04

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Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing viavibronic spin-orbit coupling

Physical chemistry chemical physics : PCCP, 2015-04, Vol.17 (17), p.11350-11358

2015

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Función de los confórmeros de ataque cercano en la acilación enantioselectiva del (R,S)-propranolol catalizada por lipasa B de Candida antárctica

Revista Colombiana de biotecnologia, 2018-06, Vol.20 (1), p.16-30

2018

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Isomerization mechanism of the HcRed fluorescent protein chromophore

Physical chemistry chemical physics : PCCP, 2012-08, Vol.14 (32), p.11413-11424

2012

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Rol of the near attack conformers during enantioselective acylation of (R,S)-propranolol catalysed by Candida antarctica lipase B

Revista Colombiana de biotecnologia, 2018-01, Vol.20 (1), p.16

2018

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Photophysics of phenalenone : quantum-mechanical investigation of singlet-triplet intersystem crossing

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (11), p.1688-1696

2009

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Novel new ester quaternaries for improved performance benefits as rinse cycle fabric softeners

Journal of surfactants and detergents, 2001-10, Vol.4 (4), p.401-405

2001

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Effects of the molecular structure on the electronic vertical spectrum of oxoglaucine

Revista colombiana de química, 2018-01, Vol.47 (1), p.64

2018

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Concerted double proton-transfer electron-transfer between catechol and superoxide radical anion

Hydrogen Bonds and n → π Interactions in the Acetylation of Propranolol Catalyzed by Candida antarctica Lipase B: A QTAIM Study

QM/MM study of the absorption spectra of DsRed.M1 chromophores

Quantum Refinement of Protein Structures: Implementation and Application to the Red Fluorescent Protein DsRed.M1

QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed

QM/MM Study of the Monomeric Red Fluorescent Protein DsRed.M1

Effects of the molecular structure on the electronic vertical spectrum of oxoglaucine

Función de los confórmeros de ataque cercano en la acilación enantioselectiva del (R,S)-propranolol catalizada por lipasa B de Candida antarctica

Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin-orbit coupling

Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study

QTAIM based descriptors for the classification of acrylates

Analysis of epidemiological association patterns of serum thyrotropin by combining random forests and Bayesian networks

Correlation between the Stereochemistry and Bioactivity in Octahedral Rhodium Prolinato Complexes

Concerted double proton-transfer electron-transfer between catechol and superoxide radical anionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03930a

QM/MM calculation of solvent effects on absorption spectra of guanine

Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B

The 15N chemical shifts in mixed NB2Si and NBSi2 environments of Si3B3N7--a theoretical investigation

Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing viavibronic spin-orbit coupling

Función de los confórmeros de ataque cercano en la acilación enantioselectiva del (R,S)-propranolol catalizada por lipasa B de Candida antárctica

Isomerization mechanism of the HcRed fluorescent protein chromophore

Rol of the near attack conformers during enantioselective acylation of (R,S)-propranolol catalysed by Candida antarctica lipase B

Photophysics of phenalenone : quantum-mechanical investigation of singlet-triplet intersystem crossing

Novel new ester quaternaries for improved performance benefits as rinse cycle fabric softeners

Effects of the molecular structure on the electronic vertical spectrum of oxoglaucine

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