Bases de datos bibliográficas:

Publicaciones del académico:

• Carbon dots analysis of charge transfer based on the analytic calculation of chemical reactivity descriptors
• Carbon dots analysis of charge transfer intrinsic capacity based on the analytic calculation of chemical reactivity descriptors

• Electronic and optical characteristics of graphene on the molybdenum ditelluride substrate under the uniform mechanical stress
• On point perforating defects in bilayer structures
• Semiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions
• Interaction of pristine and novel graphene allotropes with copper nanoparticles: Coupled density functional and molecular dynamics study
• On the energetic and magnetic stability of neutral and charged lithium clusters doped with one and two yttrium atoms
• Fitting Multiplet Simulations to L-Edge XAS Spectra of Transition-Metal Complexes Using an Adaptive Grid Algorithm
• Theoretical and Cyclic Voltammetric Analysis of Asparagine and Glutamine Electrocatalytic Activities for Dopamine Sensing Applications
• Chemical Reactivity: Volume 1: Theories and Principles

• Pre-post electron transfer regioselectivity at glycine modified graphene electrode interface for voltammetric sensing applications
• Electronic structure and reactivity indexes of cobalt clusters, both pure and mixed with NO and N<inf>2</inf>O (Conq , q= 0 , 1 and n= 4 - 9)
• Cis and trans platinum(ii) N-heterocyclic carbene isomers: synthesis, characterization and biological activity
• Experimental and theoretical studies of hexylmeythylimidazolium tetrafluoroborate ionic liquid as cathodic corrosion inhibitor for mild steel
• Effect of TX-100 pretreatment on carbon paste electrode for selective sensing of dopamine in presence of paracetamol
• Pre/post electron transfer regioselectivity at glycine modified graphene electrode interface for voltammetric sensing applications
• A Fukui analysis of an arginine-modified carbon surface for the electrochemical sensing of dopamine
• Studies of Monoamine Neurotransmitters at Nanomolar Levels Using Carbon Material Electrodes: A Review
• Electronic structure and reactivity indexes of cobalt clusters, both pure and mixed with NO and N 2 O ( C o n q , q = 0 , 1 and n = 4 - 9 )
• Practical Aspects of Computational Chemistry-Methods, Concepts & Applications
• Homogeneous Charge Transfer Between Reduced Intermediate of Anthraquinones and Dioxygen in Acetonitrile
• Cis and trans platinum (ii) N-heterocyclic carbene isomers: synthesis, characterization and biological activity
• Analyzing the electronic structure of the Sm3Fe5O12 garnet via experimental and ab-initio methods
• RSC Theoretical and Computational Chemistry Series
• Studies of Monoamine Neurotransmitters at Nanomolar Levels Using Carbon Material Electrodes: A Review. Materials 2022, 15, 5782

• Analytic Alchemical Derivatives for the Analysis of Differential Acidity Assisted by thehFunction
• Ground state geometries and stability of impurity doped clusters: Li<inf>n</inf>Y (n = 9–13). The role of yttrium atom in electronic and magnetic properties
• Ground state geometries and stability of impurity doped clusters: LinY (n = 9–13). The role of yttrium atom in electronic and magnetic properties
• Inside the electronic structure of the Sm3Fe5O12 garnet: A mixed ab initio and experimental study
• Inside the electronic structure of the garnet: A mixed ab initio and experimental study
• G <inf>0</inf> W <inf>0</inf> based on time-dependent auxiliary density perturbation theory
• Analytic Alchemical Derivatives for the Analysis of Differential Acidity Assisted by the h Function
• Ground state geometries and stability of impurity doped clusters: LinY (n= 9–13). The role of yttrium atom in electronic and magnetic properties
• Electron binding energies from static linear response calculations
• Inside the electronic structure of the garnet: A mixed ab initio and experimental study
• Dual descriptor analysis of cetylpyridinium modified carbon paste electrodes for ascorbic acid sensing applications
• G0W0 based on time-dependent auxiliary density perturbation theory
• DFT as a tool for predicting corrosion inhibition capacity
• QM/MM with Auxiliary DFT in deMon2k

• A generalized any-particle propagator theory: Calculations of nucleon's binding energies
• Homogeneous electron-transfer reaction between anionic species of anthraquinone derivatives and molecular oxygen in acetonitrile solutions: Electrochemical properties of disperse red 60
• Homogeneous electron-transfer reaction between anionic species of anthraquinone derivatives and molecular oxygen in acetonitrile solutions: Electrochemical properties of …
• A generalized any‐particle propagator theory: Calculations of nucleon's binding energies
• Asymmetric density fitting with modified Cholesky decomposition applied to second-order electron propagator
• Calculation of the EPR g-tensor from auxiliary density functional theory

• Reduced RAM access algorithm for molecular orbital electron repulsion integrals with resolution of the identity applied in post Hartree-Fock methods

• h function: A protonic take on the numerical Fukui function as a graphical descriptor for deprotonation
• Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research
• Local density fitting applied to second order propagator equations for core electron binding energies
• h function: A protonic take on the numerical F ukui function as a graphical descriptor for deprotonation