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

Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule

(2017) Tamires Lima Pereira et al.   JOURNAL OF MOLECULAR MODELING

Application of DFT concepts to the study of the chemical reactivity of some resveratrol derivatives through the assessment of the validity of the “Koopmans in DFT” (KID) procedure

(2017) Juan Frau et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors

(2017) Sebastián Sastre et al.   MOLECULES

Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors

(2017) Juan Frau et al.   MOLECULES

Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4)

(2017) Juan Frau et al.   THEORETICAL CHEMISTRY ACCOUNTS

Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals

(2017) Juan Frau et al.   Frontiers in Chemistry

Vertical excitation energies from the adiabatic connection

(2016) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Range-Separation Parameter in Tuned Exchange–Correlation Functionals: Successive Ionizations and the Fukui Function

(2016) Jonathan D. Gledhill et al.   Journal of Chemical Theory and Computation

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

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

(2016) Juan Frau et al.   MOLECULES

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

(2016) Luis Domingo et al.   MOLECULES

A theoretical quantum study of the intramolecular interactions and chemical reactivity of polymorphs A and B of famotidine in the gas, DMSO, and aqueous phases

(2016) L.H. Mendoza-Huizar et al.   Computational and Theoretical Chemistry

The substituent effect from the perspective of local hyper-softness. An example applied on normeloxicam, meloxicam and 4-meloxicam: Non-steroidal anti-inflammatory drugs

(2015) Jorge Ignacio Martínez-Araya et al.   CHEMICAL PHYSICS LETTERS

Calculating High Energy Charge Transfer States Using Optimally Tuned Range-Separated Hybrid Functionals

(2015) Arun K. Manna et al.   Journal of Chemical Theory and Computation

Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges

(2015) Jorge Ignacio Martínez-Araya et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Study of chemical reactivity in relation to experimental parameters of efficiency in coumarin derivatives for dye sensitized solar cells using DFT

(2015) Rody Soto-Rojo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional

(2014) David A. Egger et al.   Journal of Chemical Theory and Computation

Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

(2014) R. van Meer et al.   Journal of Chemical Theory and Computation

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies

(2014) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory

(2014) Haitao Sun et al.   Journal of Chemical Theory and Computation

Computational chemistry of natural products: a comparison of the chemical reactivity of isonaringin calculated with the M06 family of density functionals

(2014) Daniel Glossman-Mitnik   JOURNAL OF MOLECULAR MODELING

Modeling of photoactive conjugated donor–acceptor copolymers: the effect of the exact HF exchange in DFT functionals on geometries and gap energies of oligomer and periodic models

(2014) M. Niskanen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Novel metal–organic framework linkers for light harvesting applications

(2014) Michael E. Foster et al.   Chemical Science

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

(2013) Eduardo Chamorro et al.   CHEMICAL PHYSICS LETTERS

A comparison of the chemical reactivity of naringenin calculated with the M06 family of density functionals

(2013) Daniel Glossman-Mitnik   Chemistry Central Journal

Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats

(2013) Andreas Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory

(2013) Barry Moore et al.   Journal of Chemical Theory and Computation

Computational nanochemistry study of the molecular structure and properties of ethambutol

(2013) Guillermo Salgado-Morán et al.   JOURNAL OF MOLECULAR MODELING

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optical absorption spectra of gold clusters Aun (n = 4, 6, 8,12, 20) from long-range corrected functionals with optimal tuning

(2012) Jessica V. Koppen et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating Off-Site Excitations in Symmetric Donor–Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density Functionals

(2012) Heidi Phillips et al.   Journal of Chemical Theory and Computation

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

Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases

(2012) Michael E. Foster et al.   Journal of Chemical Theory and Computation

DENSITY FUNCTIONAL STUDY OF THE EFFECTS OF THE SUBSTITUENTS ON THE CHEMICAL REACTIVITY OF THE INDIGO MOLECULE

(2012) FRANCISCO CERVANTES-NAVARRO et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

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

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

Ab Initio Calculation of the Electronic Absorption of Functionalized Octahedral Silsesquioxanes via Time-Dependent Density Functional Theory with Range-Separated Hybrid Functionals

(2011) Heidi Phillips et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

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

Novel Yellow Compounds, Dilysyldipyrrolones A and B, Formed from Xylose and Lysine by the Maillard Reaction

(2009) Junko SAKAMOTO et al.   BIOSCIENCE BIOTECHNOLOGY AND BIOCHEMISTRY

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