artículo académico

• The Astrochemistry Low-energy Electron Cross-Section (ALeCS) database I. Semi-empirical electron-impact ionization cross-section calculations and ionization rates.  ASTRONOMY & ASTROPHYSICS.  684. 2024
• BINDING ENERGY EVALUATION PLATFORM: A DATABASE OF QUANTUM CHEMICAL BINDING ENERGY DISTRIBUTIONS FOR THE ASTROCHEMICAL COMMUNITY.  ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES.  262(1). 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
• 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
• A NOVEL FRAMEWORK FOR STUDYING THE IMPACT OF BINDING ENERGY DISTRIBUTIONS ON THE CHEMISTRY OF DUST GRAINS.  ASTRONOMY & ASTROPHYSICS.  643. 2020
• HIGH LEVEL AB INITIO BINDING ENERGY DISTRIBUTION OF MOLECULES ON INTERSTELLAR ICES: HYDROGEN FLUORIDE.  MOLECULAR ASTROPHYSICS.  21. 2020
• ELECTRONIC STRUCTURE BENCHMARK CALCULATIONS OF INORGANIC AND BIOCHEMICAL CARBOXYLATION REACTIONS.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  1-13. 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
• HIGH LEVEL POTENTIAL ENERGY SURFACE AND MECHANISM OF AL(CH3)(2)OCH3-PROMOTED LACTONE POLYMERIZATION: INITIATION AND PROPAGATION.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS.  19(13):8989-8999. 2017
• CHEMICAL POTENTIAL AND REACTION ELECTRONIC FLUX IN SYMMETRY CONTROLLED REACTIONS.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  37(19):1794-1800. 2016
• DETERMINATION OF PULSATION PERIODS AND OTHER PARAMETERS OF 2875 STARS CLASSIFIED AS MIRA IN THE ALL SKY AUTOMATED SURVEY (ASAS).  ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES.  227(1):1-13. 2016
• KUDI: A FREE OPEN-SOURCE PYTHON LIBRARY FOR THE ANALYSIS OF PROPERTIES ALONG REACTION PATHS.  JOURNAL OF MOLECULAR MODELING.  22(5):1-5. 2016
• SYMMETRY-ADAPTED REACTION ELECTRONIC FLUX IN CYCLOADDITION REACTIONS.  THEORETICAL CHEMISTRY ACCOUNTS.  135(8). 2016
• THE EFFECT OF THE ENVIRONMENT ON THE METHYL TRANSFER REACTION MECHANISM BETWEEN TRIMETHYLSULFONIUM AND PHENOLATE.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS.  18:24033-24042. 2016