Publications (42) Publications de DAVID ZORRILLA CUENCA

2023

  1. New Eremophilane-Type Sesquiterpenes from the Marine Sediment-Derived Fungus Emericellopsis maritima BC17 and Their Cytotoxic and Antimicrobial Activities

    Marine Drugs, Vol. 21, Núm. 12

2022

  1. DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systems

    Computer Physics Communications, Vol. 279

  2. Interface chemistry effects in nanofluids: Experimental and computational study of oil-based nanofluids with gold nanoplates

    Journal of Molecular Liquids, Vol. 362

  3. Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c-DFT background

    International Journal of Quantum Chemistry, Vol. 122, Núm. 23

  4. NiO nanowire-containing heat transfer nanofluids for CSP plants: Experiments and simulations to promote their application

    Journal of Molecular Liquids, Vol. 361

  5. Structural and biosynthetic studies of botrycinereic acid, a new cryptic metabolite from the fungus Botrytis cinerea

    Bioorganic Chemistry, Vol. 127

2021

  1. CuO-containing oil-based nanofluids for concentrating solar power: An experimental and computational integrated insight

    Journal of Molecular Liquids, Vol. 325

  2. Interfacial molecular layering enhances specific heat of nanofluids: Evidence from molecular dynamics

    Journal of Molecular Liquids, Vol. 325

  3. Optical and Transport Properties of Metal-Oil Nanofluids for Thermal Solar Industry: Experimental Characterization, Performance Assessment, and Molecular Dynamics Insights

    ACS Sustainable Chemistry and Engineering, Vol. 9, Núm. 11, pp. 4194-4205

  4. Property-oriented basis sets for computation of atomization energies

    Journal of Computational Chemistry, Vol. 42, Núm. 30, pp. 2154-2162

2020

  1. Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone

    Phytochemistry, Vol. 180

  2. On Electronegativity, Hardness, and Reactivity Descriptors: A New Property-Oriented Basis Set

    Journal of Physical Chemistry A, Vol. 124, Núm. 23, pp. 4700-4711

  3. Software to obtain spatially localized functions from different radial functions

    Journal of Computer-Aided Molecular Design, Vol. 34, Núm. 3, pp. 267-280

  4. Spatially restricted Double Z-Simplified Box Orbital basis sets: Optimization and comparison with some standard basis sets

    International Journal of Quantum Chemistry, Vol. 120, Núm. 6

  5. Understanding the Specific Heat Enhancement in Metal-Containing Nanofluids for Thermal Energy Storage: Experimental and Ab Initio Evidence for a Strong Interfacial Layering Effect

    ACS Applied Energy Materials, Vol. 3, Núm. 9, pp. 9246-9256

2019

  1. Developing and Using a Computer Simulation of Liquid-Vapor Transitions to Improve Students' Assimilation of Concepts Related to the Behavior of Real Gases

    Journal of Chemical Education, Vol. 96, Núm. 8, pp. 1646-1653

  2. Interface-inspired formulation and molecular-level perspectives on heat conduction and energy storage of nanofluids

    Scientific Reports, Vol. 9, Núm. 1

  3. New insights in conceptual DFT: New model for the calculation of local reactivity indices based on the Sanderson's principle

    International Journal of Quantum Chemistry, Vol. 119, Núm. 7

2018

  1. Introducing a new bond reactivity index: Philicities for natural bond orbitals

    Journal of Molecular Modeling, Vol. 24, Núm. 1

  2. Introducing a new methodology for the calculation of local philicity and multiphilic descriptor: an alternative to the finite difference approximation

    Molecular Physics, Vol. 116, Núm. 13, pp. 1737-1748