A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol

Improving the Description of the Optical Properties of Carotenoids by Tuning the Long-Range Corrected Functionals

(2016) Igo T. Lima et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

(2016) Luis Domingo et al.   MOLECULES

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

(2016) Luis Domingo   MOLECULES

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Ab initio calculations on the 1O2 quenching mechanism by trans-resveratrol

(2014) Gloria Mazzone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the nature of Parr functions to predict the most reactive sites along organic polar reactions

(2013) Eduardo Chamorro et al.   CHEMICAL PHYSICS LETTERS

Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient

(2012) Roberto Peverati et al.   Journal of Chemical Theory and Computation

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

(2012) Luis R. Domingo et al.   RSC Advances

Metal ions, Alzheimer's disease and chelation therapy

(2011) Ana Budimir   ACTA PHARMACEUTICA

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

(2011) Roberto Peverati et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

A study of resveratrol-copper complexes by electrospray ionization mass spectrometry and density functional theory calculations

(2011) Vajir Tamboli et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Biological metals and Alzheimer's disease: Implications for therapeutics and diagnostics

(2010) James A. Duce et al.   PROGRESS IN NEUROBIOLOGY

Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential

(2009) Carlos Cárdenas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Net Electrophilicity

(2009) Pratim Kumar Chattaraj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r)

(2008) Christophe Morell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A conceptual DFT study of hydrazino peptides: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)

(2007) Christophe Morell et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM