Computational prediction of bioactivity scores and chemical reactivity properties of the Parasin I therapeutic peptide of marine origin through the calculation of global and local conceptual DFT descriptors

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

(2018) Juan Frau et al.   MOLECULES

Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins

(2018) Juan Frau et al.   THEORETICAL CHEMISTRY ACCOUNTS

Computational study of the chemical reactivity of the Blue-M1 intermediate melanoidin

(2018) Juan Frau et al.   Computational and Theoretical Chemistry

Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT

(2018) Juan Frau et al.   Marine Drugs

Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors

(2017) Juan Frau et al.   MOLECULES

Oral Administration of Peptide-Based Drugs: Beyond Lipinski's Rule

(2016) Gabriela B. Santos et al.   ChemMedChem

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

(2016) Luis Domingo et al.   MOLECULES

Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

(2014) Jorge Ignacio Martínez-Araya   JOURNAL OF MATHEMATICAL CHEMISTRY

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

(2013) Eduardo Chamorro et al.   CHEMICAL PHYSICS LETTERS

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

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

Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach

(2012) Jorge Ignacio Martínez-Araya   JOURNAL OF MOLECULAR MODELING

Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential

(2012) Jorge Ignacio Martínez-Araya   JOURNAL OF MOLECULAR MODELING

Curvature and Frontier Orbital Energies in Density Functional Theory

(2012) Tamar Stein et al.   Journal of Physical Chemistry Letters

Drug discovery: Chemical beauty contest

(2012) Paul Leeson   NATURE

Calculation of transition dipole moment in fluorescent proteins—towards efficient energy transfer

(2012) Tamar Ansbacher 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

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

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

Communication: Tailoring the optical gap in light-harvesting molecules

(2011) A. Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution

(2011) Natalia Kuritz et al.   Journal of Chemical Theory and Computation

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

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

The nucleophilicity N index in organic chemistry

(2011) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

(2010) Tamar Stein et al.   JOURNAL OF CHEMICAL PHYSICS

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Can short-range hybrids describe long-range-dependent properties?

(2009) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

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

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS