DAVID
ZORRILLA CUENCA
Profesor Titular de Universidad
Publikationen (42) Publikationen von DAVID ZORRILLA CUENCA
2023
2022
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DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systems
Computer Physics Communications, Vol. 279
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Interface chemistry effects in nanofluids: Experimental and computational study of oil-based nanofluids with gold nanoplates
Journal of Molecular Liquids, Vol. 362
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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
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NiO nanowire-containing heat transfer nanofluids for CSP plants: Experiments and simulations to promote their application
Journal of Molecular Liquids, Vol. 361
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Structural and biosynthetic studies of botrycinereic acid, a new cryptic metabolite from the fungus Botrytis cinerea
Bioorganic Chemistry, Vol. 127
2021
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CuO-containing oil-based nanofluids for concentrating solar power: An experimental and computational integrated insight
Journal of Molecular Liquids, Vol. 325
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Interfacial molecular layering enhances specific heat of nanofluids: Evidence from molecular dynamics
Journal of Molecular Liquids, Vol. 325
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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
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Property-oriented basis sets for computation of atomization energies
Journal of Computational Chemistry, Vol. 42, Núm. 30, pp. 2154-2162
2020
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Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone
Phytochemistry, Vol. 180
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On Electronegativity, Hardness, and Reactivity Descriptors: A New Property-Oriented Basis Set
Journal of Physical Chemistry A, Vol. 124, Núm. 23, pp. 4700-4711
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Software to obtain spatially localized functions from different radial functions
Journal of Computer-Aided Molecular Design, Vol. 34, Núm. 3, pp. 267-280
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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
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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
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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
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Interface-inspired formulation and molecular-level perspectives on heat conduction and energy storage of nanofluids
Scientific Reports, Vol. 9, Núm. 1
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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
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Introducing a new bond reactivity index: Philicities for natural bond orbitals
Journal of Molecular Modeling, Vol. 24, Núm. 1
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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