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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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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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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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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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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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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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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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Acetylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B: An experimental and computational study

Journal of molecular catalysis. B, Enzymatic, 2013-12, Vol.98, p.21-29

2013

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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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A quantum chemical investigation of the electronic structure of thionine

Photochemical & photobiological sciences, 2012-02, Vol.11 (2), p.397-408

2012

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Computational study of the enantioselectivity of the O-acetylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B

Journal of molecular catalysis. B, Enzymatic, 2014-10, Vol.108, p.21-31

2014

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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

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

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

Correlation between the Stereochemistry and Bioactivity in Octahedral Rhodium Prolinato Complexes

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

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

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

Acetylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B: An experimental and computational study

Isomerization mechanism of the HcRed fluorescent protein chromophore

A quantum chemical investigation of the electronic structure of thionine

Computational study of the enantioselectivity of the O-acetylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B

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