Related references
Note: Only part of the references are listed.Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches
Gabriel L. C. de Souza et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
Ageing, age-related diseases and oxidative stress: What to do next?
Jiao Luo et al.
AGEING RESEARCH REVIEWS (2020)
Reactive oxygen species or reactive sulfur species: why we should consider the latter
Kenneth R. Olson
JOURNAL OF EXPERIMENTAL BIOLOGY (2020)
Antioxidant Properties of Camphene-Based Thiosemicarbazones: Experimental and Theoretical Evaluation
Lijuan Yang et al.
MOLECULES (2020)
Structure-antioxidant activity relationship of methoxy, phenolic hydroxyl, and carboxylic acid groups of phenolic acids
Jinxiang Chen et al.
SCIENTIFIC REPORTS (2020)
The ORCA quantum chemistry program package
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Antioxidative Action of Ellagic Acid-A Kinetic DFT Study
Jelena Tosovic et al.
ANTIOXIDANTS (2020)
Antioxidant potential of flavonoid glycosides from Manniophyton fulvum Mull. (Euphorbiaceae): Identification and molecular modeling
Smith B. Babiaka et al.
SCIENTIFIC AFRICAN (2020)
Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?
Annia Galano et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2019)
Chemical Kinetics of Hydrogen Atom Abstraction from Propargyl Sites by Hydrogen and Hydroxy Radicals
Quan-De Wang et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2019)
Theoretical study of the antioxidant capacity of the flavonoids present in the Annona muricata (Soursop) leaves
Maria F. Manrique-de-la-Cuba et al.
JOURNAL OF MOLECULAR MODELING (2019)
Substituent Effects on the Radical Scavenging Activity of Isoflavonoid
Yan-Zhen Zheng et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2019)
A Comparison of Medium-Sized Basis Sets for the Prediction of Geometries, Vibrational Frequencies, Infrared Intensities and Raman Activities for Water
Brian C. Ferrari et al.
XXX IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (2019)
Hydrogen atom transfer versus proton coupled electron transfer mechanism of gallic acid with different peroxy radicals
Dejan Milenkovic et al.
REACTION KINETICS MECHANISMS AND CATALYSIS (2018)
Theoretical study of the thermodynamics of the mechanisms underlying antiradical activity of cinnamic acid derivatives
Ana Amic et al.
FOOD CHEMISTRY (2018)
The antioxidative activity of piceatannol and its different derivatives: Antioxidative mechanism analysis
Yan-Zhen Zheng et al.
PHYTOCHEMISTRY (2018)
Automatic Generation of Auxiliary Basis Sets
Georgi L. Stoychev et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory
Talapunur Vikramaditya et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Importance of hydrogen bonding and aromaticity indices in QSAR modeling of the antioxidative capacity of selected (poly)phenolic antioxidants
Svetlana Jeremic et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2017)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Narbe Mardirossian et al.
MOLECULAR PHYSICS (2017)
Dual antioxidant/pro-oxidant behavior of the tryptophan metabolite 3-hydroxyanthranilic acid: a theoretical investigation of reaction mechanisms and kinetics
Adriana Perez-Gonzalez et al.
NEW JOURNAL OF CHEMISTRY (2017)
Antioxidant properties of several caffeic acid derivatives: A theoretical study
Alicja Urbaniak et al.
COMPTES RENDUS CHIMIE (2017)
Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
Ricardo A. Mata et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Phenolic Compounds and Antioxidant Capacity of Brown Rice in China
Lingxu Ye et al.
INTERNATIONAL JOURNAL OF FOOD ENGINEERING (2016)
Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies
Mario Vincenzo La Rocca et al.
JOURNAL OF MOLECULAR MODELING (2016)
Food Antioxidants: Chemical Insights at the Molecular Level
Annia Galano et al.
ANNUAL REVIEW OF FOOD SCIENCE AND TECHNOLOGY, VOL 7 (2016)
Phenolic Compounds and Antioxidant Capacity of Brown Rice in China
Lingxu Ye et al.
INTERNATIONAL JOURNAL OF FOOD ENGINEERING (2016)
Structure-Thermodynamics-Antioxidant Activity Relationships of Selected Natural Phenolic Acids and Derivatives: An Experimental and Theoretical Evaluation
Yuzhen Chen et al.
PLOS ONE (2015)
Free radicals, natural antioxidants, and their reaction mechanisms
Satish Balasaheb Nimse et al.
RSC ADVANCES (2015)
Self-interaction corrections in density functional theory
Takao Tsuneda et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Kinetics of Radical-Molecule Reactions in Aqueous Solution: A Benchmark Study of the Performance of Density Functional Methods
Annia Galano et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)
In vivo and in vitro antioxidant effects of beetroot pomace extracts
Jelena J. Vulic et al.
JOURNAL OF FUNCTIONAL FOODS (2014)
Gas Phase Acidity Measurement of Local Acidic Groups in Multifunctional Species: Controlling the Binding Sites in Hydroxycinnamic Acids
Andres Guerrero et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Examination of the chemical behavior of the quercetin radical cation towards some bases
Zoran Markovic et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Antioxidant Activity of trans-Resveratrol toward Hydroxyl and Hydroperoxyl Radicals: A Quantum Chemical and Computational Kinetics Study
Cristina Iuga et al.
JOURNAL OF ORGANIC CHEMISTRY (2012)
An overlap fitted chain of spheres exchange method
Robert Izsak et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Detailed Investigation of the OH Radical Quenching by Natural Antioxidant Caffeic Acid Studied by Quantum Mechanical Models
Monica Leopoldini et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Gabedit-A Graphical User Interface for Computational Chemistry Softwares
Abdul-Rahman Allouche
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
Frank Neese et al.
CHEMICAL PHYSICS (2009)
Donator Acceptor Map of Psittacofulvins and Anthocyanins: Are They Good Antioxidant Substances?
Ana Martinez
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Donator-Acceptor Map and Work Function for Linear Polyene-Conjugated Molecules. A Density Functional Approximation Study
Ana Martinez
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Assessment of a middle-range hybrid functional
Thomas M. Henderson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Donator acceptor map for carotenoids, melatonin and vitamins
Ana Martinez et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Dissociation energies of O-H bonds in natural antioxidants
T. G. Denisova et al.
RUSSIAN CHEMICAL BULLETIN (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Solvent and pH effects on the antioxidant activity of caffeic and other phenolic acids
R Amorati et al.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Accurate Coulomb-fitting basis sets for H to Rn
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: The MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Antioxidant properties of phenolic compounds: H-atom versus electron transfer mechanism
M Leopoldini et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
F Neese
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Ab initio conformational study of caffeic acid
E VanBesien et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2003)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Share Paper
