D. Zorrilla

发表

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

J. Navas, R. Grau-Crespo, I. Carrillo-Berdugo, 2022, Journal of Molecular Liquids.

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

J. Sánchez‐Márquez, D. Zorrilla, Victor García, 2020 .

Experimental and theoretical study of the electronic properties of Cu-doped anatase TiO2.

J. Navas, R. Alcántara, C. Fernández-Lorenzo, 2014, Physical chemistry chemical physics : PCCP.

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

J. Sánchez‐Márquez, D. Zorrilla, Victor García, 2020, The journal of physical chemistry. A.

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

J. Sánchez‐Márquez, D. Zorrilla, Victor García, 2018, International Journal of Quantum Chemistry.

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

J. Navas, I. Carrillo-Berdugo, D. Zorrilla, 2022, Journal of Molecular Liquids.

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

E. Muñoz, M. J. Durán-Peña, R. Hernández-Galán, 2020, Phytochemistry.

Introducing “UCA-FUKUI” software: reactivity-index calculations

J. Navas, R. Alcántara, C. Fernández-Lorenzo, 2014, Journal of Molecular Modeling.

Convergent study of Ru–ligand interactions through QTAIM, ELF, NBO molecular descriptors and TDDFT analysis of organometallic dyes

J. Navas, R. Alcántara, C. Fernández-Lorenzo, 2014 .

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

S. Yeole, R. López, G. Ramírez, 2022, Comput. Phys. Commun..

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

E. Sani, J. Navas, P. Estellé, 2021, ACS Sustainable Chemistry & Engineering.

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

J. Navas, I. Carrillo-Berdugo, J. Sánchez‐Márquez, 2020 .

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

J. J. Gallardo, J. Navas, R. Alcántara, 2019, Scientific Reports.

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

J. Navas, I. Carrillo-Berdugo, D. Zorrilla, 2020 .

Gaditanone, a Diterpenoid Based on an Unprecedented Carbon Skeleton Isolated from Euphorbia gaditana.

M. J. Durán-Peña, R. Hernández-Galán, A. J. Macías-Sánchez, 2017, Journal of natural products.

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

J. Sánchez‐Márquez, D. Zorrilla, Victor García, 2017, Journal of Molecular Modeling.

Software to obtain spatially localized functions from different radial functions

Jesús Sánchez-Márquez, Victor García, David Zorrilla, 2020, Journal of Computer-Aided Molecular Design.

Simplified Box Orbitals (SBO) for H To Ar atoms: Exact expressions, SBO‐3G approximations, and relations with the ZDO approximation

J. Sánchez‐Márquez, D. Zorrilla, Victor García, 2016 .

Electronic confinement effects on the reaction field type calculations of solvent effects

D. Zorrilla, Victor García, Manuel Fernández, 2013 .

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

J. J. Gallardo, J. Navas, R. Alcántara, 2019, Scientific Reports.

Topology of molecular electron density and electrostatic potential with DAMQT

Shridhar R. Gadre, Anmol Kumar, Rafael López, 2017, Comput. Phys. Commun..

Developing and Using a Computer Simulation of Liquid–Vapor Transitions to Improve Students’ Assimilation of Concepts Related to the Behavior of Real Gases

J. Sánchez‐Márquez, D. Zorrilla, Victor García, 2019, Journal of Chemical Education.

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

M. Viaud, R. Durán-Patrón, A. J. Macías-Sánchez, 2022, Bioorganic chemistry (Print).

DAMQT: A package for the analysis of electron density in molecules

Rafael López, Jaime Fernández Rico, Guillermo Ramírez, 2009, Comput. Phys. Commun..

Micro-Raman Spectroscopy for the Determination of Local Temperature Increases in TiO2 Thin Films due to the Effect of Radiation

J. J. Gallardo, J. Navas, R. Alcántara, 2016, Applied spectroscopy.

Simplified box orbitals: A spatially restricted alternative to the slater‐type orbitals

D. Zorrilla, Victor García, Manuel Fernández, 2014 .

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

J. Navas, I. Carrillo-Berdugo, D. Zorrilla, 2021, Journal of Molecular Liquids.

DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules

Anmol Kumar, Guillermo Ramírez, Ignacio Ema, 2015, J. Comput. Chem..