artículo académico

• Ene-adducts from 1,4-dihydropyridines and alpha,beta-unsaturated nitriles: asynchronous transition states displaying aromatic features.  ORGANIC & BIOMOLECULAR CHEMISTRY.  20(44):8662-8671. 2022
• Intersubunit Coupling Enables Fast CO2-Fixation by Reductive Carboxylases.  ACS CENTRAL SCIENCE.  8(8):1091-1101. 2022
• Atom-Condensed Fukui Function in Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide.  JOURNAL OF PHYSICAL CHEMISTRY A.  124(5):849-857. 2020
• High level ab initio binding energy distribution of molecules on interstellar ices: Hydrogen fluoride.  MOLECULAR ASTROPHYSICS.  21. 2020
• Awakening the Sleeping Carboxylase Function of Enzymes: Engineering the Natural CO2-Binding Potential of Reductases.  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY.  141(25):9778-9782. 2019
• Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  1-13. 2019
• Four amino acids define the CO2 binding pocket of enoyl-CoA carboxylases/reductases.  PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA.  116(28):13964-13969. 2019
• Catalytic Reaction Mechanism in Native and Mutant Catechol-O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis.  JOURNAL OF PHYSICAL CHEMISTRY B.  122(38):8861-8871. 2018
• The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS.  18:24033-24042. 2016