Lista de obras -

Carbenoid alkene insertion reactions of oxiranyllithiums

artículo científico publicado en 2012

Determination of Spin Inversion Probability, H-Tunneling Correction, and Regioselectivity in the Two-State Reactivity of Nonheme Iron(IV)-Oxo Complexes

artículo científico publicado en 2015

Development and characterization of monomeric N-end rule inhibitors through in vitro model substrates.

artículo científico publicado en 2013

Esterification of Tertiary Amides: Remarkable Additive Effects of Potassium Alkoxides for Generating Hetero Manganese-Potassium Dinuclear Active Species

artículo científico publicado en 2020

Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method

artículo científico publicado en 2015

Excited-state multiple proton transfer depending on the acidity and basicity of mediating alcohols in 7-azaindole-(ROH)2 (R = H, CH3) complexes: a theoretical study

artículo científico publicado en 2015

Highly Selective Palladium-Catalyzed Hydroborylative Carbocyclization of Bisallenes to Seven-Membered Rings

artículo científico publicado en 2018

Inversion of Enantioselectivity in Allene Gas versus Allyl Acetate Reductive Aldehyde Allylation Guided by Metal-Centered Stereogenicity: An Experimental and Computational Study

scientific article published on 11 September 2019

Is It Fe(III)-Oxyl Radical That Abstracts Hydrogen in the C-H Activation of TauD? A Theoretical Study Based on the DFT Potential Energy Surfaces.

artículo científico publicado en 2016

Kinetic Isotope Effects as a Probe for the Protonolysis Mechanism of Alkylmetal Complexes: VTST/MT Calculations Based on DFT Potential Energy Surfaces

scientific article published on 12 September 2016

Lithium cuprate coupling reactions: evaluation of computational methods for determination of the reaction mechanisms.

artículo científico publicado en 2010

Mechanical unfolding of acylphosphatase studied by single-molecule force spectroscopy and MD simulations.

artículo científico publicado en 2010

Mechanisms of Rh-Catalyzed Oxyaminofluorination and Oxyaminotrifluoromethylthiolation of Diazocarbonyl Compounds with Electrophilic Reagents

artículo científico publicado en 2018

Neuraminidase inhibitor R-125489 – A promising drug for treating influenza virus: Steered molecular dynamics approach ⬇️

artículo científico publicado el 12 de junio de 2011

Stereoselective amino acid synthesis by synergistic photoredox-pyridoxal radical biocatalysis

artículo científico publicado en 2023

Study of Tamiflu sensitivity to variants of A/H5N1 virus using different force fields.

artículo científico publicado en 2011

Substrate-dependent H/D kinetic isotope effects and the role of the di(μ-oxo)diiron(IV) core in soluble methane monooxygenase: a theoretical study

artículo científico publicado en 2014

The kinetic isotope effect as a probe of spin crossover in the C-H activation of methane by the FeO(+) cation

artículo científico publicado en 2015

Top leads for swine influenza A/H1N1 virus revealed by steered molecular dynamics approach.

artículo científico publicado en 2010

VTST/MT studies of the catalytic mechanism of C-H activation by transition metal complexes with [Cu2(μ-O2)], [Fe2(μ-O2)] and Fe(IV)-O cores based on DFT potential energy surfaces.

artículo científico publicado en 2017

Lista de obras de

Carbenoid alkene insertion reactions of oxiranyllithiums

Determination of Spin Inversion Probability, H-Tunneling Correction, and Regioselectivity in the Two-State Reactivity of Nonheme Iron(IV)-Oxo Complexes

Development and characterization of monomeric N-end rule inhibitors through in vitro model substrates.

Esterification of Tertiary Amides: Remarkable Additive Effects of Potassium Alkoxides for Generating Hetero Manganese-Potassium Dinuclear Active Species

Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method

Excited-state multiple proton transfer depending on the acidity and basicity of mediating alcohols in 7-azaindole-(ROH)2 (R = H, CH3) complexes: a theoretical study

Highly Selective Palladium-Catalyzed Hydroborylative Carbocyclization of Bisallenes to Seven-Membered Rings

Inversion of Enantioselectivity in Allene Gas versus Allyl Acetate Reductive Aldehyde Allylation Guided by Metal-Centered Stereogenicity: An Experimental and Computational Study

Is It Fe(III)-Oxyl Radical That Abstracts Hydrogen in the C-H Activation of TauD? A Theoretical Study Based on the DFT Potential Energy Surfaces.

Kinetic Isotope Effects as a Probe for the Protonolysis Mechanism of Alkylmetal Complexes: VTST/MT Calculations Based on DFT Potential Energy Surfaces

Lithium cuprate coupling reactions: evaluation of computational methods for determination of the reaction mechanisms.

Mechanical unfolding of acylphosphatase studied by single-molecule force spectroscopy and MD simulations.

Mechanisms of Rh-Catalyzed Oxyaminofluorination and Oxyaminotrifluoromethylthiolation of Diazocarbonyl Compounds with Electrophilic Reagents

Neuraminidase inhibitor R-125489 – A promising drug for treating influenza virus: Steered molecular dynamics approach ⬇️

Stereoselective amino acid synthesis by synergistic photoredox-pyridoxal radical biocatalysis

Study of Tamiflu sensitivity to variants of A/H5N1 virus using different force fields.

Substrate-dependent H/D kinetic isotope effects and the role of the di(μ-oxo)diiron(IV) core in soluble methane monooxygenase: a theoretical study

The kinetic isotope effect as a probe of spin crossover in the C-H activation of methane by the FeO(+) cation

Top leads for swine influenza A/H1N1 virus revealed by steered molecular dynamics approach.

VTST/MT studies of the catalytic mechanism of C-H activation by transition metal complexes with [Cu2(μ-O2)], [Fe2(μ-O2)] and Fe(IV)-O cores based on DFT potential energy surfaces.