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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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Metal complexes as structural templates for targeting proteins

Current opinion in chemical biology, 2014-04, Vol.19, p.76-81

2014

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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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A theoretical study of thionine: spin—orbit coupling and intersystem crossing

Photochemical & photobiological sciences, 2012-12, Vol.11 (12), p.1860-1867

2012

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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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Effect of the CER[NP]:CER[AP] a ratio on the structure of a stratum corneum model lipid matrix - a molecular dynamics study

Chemistry and physics of lipids, 2023-01, Vol.250, p.105259, Article 105259

2023

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On the separation of enantiomers by drift tube ion mobility spectrometry

Analytical methods, 2022-08, Vol.14 (31), p.311-32

2022

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Effect of the acyl-group length on the chemoselectivity of the lipase-catalyzed acylation of propranolol—a computational study

Journal of molecular modeling, 2021-07, Vol.27 (7), p.198-198, Article 198

2021

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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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Finite-temperature effect in the O-acylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B

Journal of molecular graphics & modelling, 2021-09, Vol.107, p.107951-107951, Article 107951

2021

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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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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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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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Vitamin D in the prevention, prediction and treatment of neurodegenerative and neuroinflammatory diseases

The EPMA journal, 2017-12, Vol.8 (4), p.313-325

2017

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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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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

Metal complexes as structural templates for targeting proteins

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

A theoretical study of thionine: spin—orbit coupling and intersystem crossing

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

Effect of the CER[NP]:CER[AP] a ratio on the structure of a stratum corneum model lipid matrix - a molecular dynamics study

On the separation of enantiomers by drift tube ion mobility spectrometry

Effect of the acyl-group length on the chemoselectivity of the lipase-catalyzed acylation of propranolol—a computational study

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

Finite-temperature effect in the O-acylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B

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

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

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

Vitamin D in the prevention, prediction and treatment of neurodegenerative and neuroinflammatory diseases

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

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