artículo académico

• Electric fields enhance Diels-Alderase catalysis in abyssomicin C biosynthesis.  CHEMICAL COMMUNICATIONS.  62(8):2594-2598. 2026
• Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  46(19). 2025
• Fast rational enzyme design by computational non-equilibrium alchemical transformations.  CHEMICAL COMMUNICATIONS.  61(82):16078-16081. 2025
• Multiobjective Evolutionary Strategy for Improving Semiempirical Hamiltonians in the Study of Enzymatic Reactions at the QM/MM Level of Theory.  JOURNAL OF CHEMICAL THEORY AND COMPUTATION.  21(10):5118-5131. 2025
• Nonbonded Force Field Parameters Derived from Atoms-in-Molecules Methods Reproduce Interactions in Proteins from First-Principles.  JOURNAL OF CHEMICAL THEORY AND COMPUTATION.  21(4):2043-2054. 2025
• GBasis : A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions.  JOURNAL OF CHEMICAL PHYSICS.  161(4). 2024
• Grid : A Python library for molecular integration, interpolation, differentiation, and more.  JOURNAL OF CHEMICAL PHYSICS.  160(17). 2024
• Infrared spectroscopy reveals metal-independent carbonic anhydrase activity in crotonyl-CoA carboxylase/reductase.  CHEMICAL SCIENCE.  15(13):4960-4968. 2024
• Molecular Environment Modulates CO2 Liberation from Carboxy-Biotin.  JOURNAL OF PHYSICAL CHEMISTRY B.  128(22):5327-5335. 2024
• Non-covalent interactions and charge transfer in the CO2 activation by low-valent group 14 complexes.  JOURNAL OF MOLECULAR MODELING.  30(11). 2024
• Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  64(8):3269-3277. 2024
• Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Thermophysical Properties Prediction of Organic Liquids.  JOURNAL OF CHEMICAL AND ENGINEERING DATA.  1-10. 2024
• The tale of HORTON: Lessons learned in a decade of scientific software development.  JOURNAL OF CHEMICAL PHYSICS.  160(16). 2024
• Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method.  JOURNAL OF CHEMICAL THEORY AND COMPUTATION.  20(22):9939-9953. 2024
• Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO2 Fixation.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  63(24):7808-7815. 2023
• Covalent Adduct Formation as a Strategy for Efficient CO2 Fixation in Crotonyl-CoA Carboxylases/Reductases.  ACS CATALYSIS.  13(9):6230-6241. 2023
• Carbon Dioxide Fixation in RuBisCO Is Protonation-State-Dependent and Irreversible.  ACS CATALYSIS.  12(15):9418-9429. 2022
• Constrained iterative Hirshfeld charges: A variational approach.  JOURNAL OF CHEMICAL PHYSICS.  156(19). 2022
• 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
• Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  62(17):4162-4174. 2022
• IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  42(6):458-464. 2021
• Long-range structural defects by pathogenic mutations in most severe glucose-6-phosphate dehydrogenase deficiency.  PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA.  118(4). 2021
• Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  61(9):4462-4474. 2021
• 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
• DFT benchmark study of the O-O bond dissociation energy in peroxides validated with high-level ab initio calculations.  THEORETICAL CHEMISTRY ACCOUNTS.  139(7). 2020
• Electronic structure benchmark calculations of CO(2) fixing elementary chemical steps in RuBisCO using the projector-based embedding approach.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  41(24):2151-2157. 2020
• High level ab initio binding energy distribution of molecules on interstellar ices: Hydrogen fluoride.  MOLECULAR ASTROPHYSICS.  21. 2020
• SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges.  JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN.  34(4):327-334. 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
• Conformational sampling and polarization of Asp26 in pK a calculations of thioredoxin.  PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS.  1-11. 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
• A systematic electronic structure study of the O-O bond dissociation energy of hydrogen peroxide and the electron affinity of the hydroxyl radical.  THEORETICAL CHEMISTRY ACCOUNTS.  137(9):1-11. 2018
• 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
• Communication: Photoinduced carbon dioxide binding with surface-functionalized silicon quantum dots.  JOURNAL OF CHEMICAL PHYSICS.  148(14):1-6. 2018
• Global and local reactivity descriptors based on quadratic and linear energy models for ,-unsaturated organic compounds.  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.  118(20):1-13. 2018
• Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  58(9):1779-1797. 2018
• Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes.  JOURNAL OF PHYSICAL CHEMISTRY A.  122(17):4219-4245. 2018
• Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  39(22):1728-1737. 2018
• An explicit approach to conceptual density functional theory descriptors of arbitrary order.  CHEMICAL PHYSICS LETTERS.  660:307-312. 2016
• Conformational Substrate Selection Contributes to the Enzymatic Catalytic Reaction Mechanism of Pin1.  JOURNAL OF PHYSICAL CHEMISTRY B.  120(49):12444-12453. 2016
• Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives.  CRYSTENGCOMM.  18(1):42-47. 2016
• Reaction electronic flux and its role in DNA intramolecular proton transfers.  JOURNAL OF MOLECULAR MODELING.  22(145):1-10. 2016
• The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS.  18:24033-24042. 2016
• The local response of global descriptors.  THEORETICAL CHEMISTRY ACCOUNTS.  136(1):1-9. 2016
• A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation.  JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN.  29:951-961. 2015
• Charge separation and isolation in strong water droplet impacts.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS.  17:6858-6864. 2015
• Hydrogen bond dynamics of superheated water and methanol by ultrafast IR-Pump and EUV-photoelectron Probe spectroscopy.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS.  16(36):19365-19375. 2014
• On the electron affinity of cytosine in bulk water and at hydrophobic aqueous interface.  JOURNAL OF MOLECULAR MODELING.  20:2453-2459. 2014
• The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1.  JOURNAL OF PHYSICAL CHEMISTRY B.  118(33):9871-9880. 2014
• How Does Pin1 Catalyze the Cis-Trans Propyl Peptide Bond Isomerization? A QM/MM and Mean Reaction Force Study.  THE JOURNAL OF PHYSICAL CHEMISTRY.  116:12972-12979. 2012
• Understanding the Physics and Chemistry of Reaction Mechanisms from Atomic Contributions: A Reaction Force Perspective.  JOURNAL OF PHYSICAL CHEMISTRY A.  116(27):7419-7423. 2012