Flavonol–carbon nanostructure hybrid systems: a DFT study on the interaction mechanism and UV/Vis features

Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case

(2015) Nicolás Ramos-Berdullas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Flavonols on graphene: a DFT insight

(2015) Gregorio García et al.   THEORETICAL CHEMISTRY ACCOUNTS

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study

(2014) Davide Presti et al.   Journal of Chemical Theory and Computation

Complexation of Ni(ClO4)2 and Mg(ClO4)2 with 3-Hydroxyflavone in Acetonitrile Medium: Conductometric, Spectroscopic, and Quantum Chemical Investigation

(2014) Vira N. Agieienko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modulating the Electronic Properties of Multimeric Thiophene Oligomers by Utilizing Carbon Nanotube Confinement

(2014) Takashi Yumura et al.   Journal of Physical Chemistry C

Chromophore Ordering by Confinement into Carbon Nanotubes

(2014) Y. Almadori et al.   Journal of Physical Chemistry C

Electronic structure of fullerene-squaraine complexes for photovoltaic devices

(2014) Kakali Sen et al.   Computational and Theoretical Chemistry

Oh, the Places You’ll Go with Graphene

(2013) Jonathan K. Wassei et al.   ACCOUNTS OF CHEMICAL RESEARCH

Not a molecule, not a polymer, not a substrate… the many faces of graphene as a chemical platform

(2013) Vincenzo Palermo   CHEMICAL COMMUNICATIONS

Health and Ecosystem Risks of Graphene

(2013) Xiangang Hu et al.   CHEMICAL REVIEWS

Graphene: Promises, Facts, Opportunities, and Challenges in Nanomedicine

(2013) Hong Ying Mao et al.   CHEMICAL REVIEWS

Fullerenes in Liquid Media: An Unsettling Intrusion into the Solution Chemistry

(2013) Nikolay O. Mchedlov-Petrossyan   CHEMICAL REVIEWS

Antioxidant, metal-binding and DNA-damaging properties of flavonolignans: A joint experimental and computational highlight based on 7-O-galloylsilybin

(2013) Jan Vacek et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Tautomerism and Behavior of 3-Hydroxy-2-phenyl-4H-chromen-4-ones (Flavonols) and 3,7-Dihydroxy-2,8-diphenyl-4H,6H-pyrano[3,2-g]chromene-4,6-diones (Diflavonols) in Basic Media: Spectroscopic and Computational Investigations

(2013) Valery V. Moroz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Deprotonation Mechanism and Acidity Constants in Aqueous Solution of Flavonols: a Combined Experimental and Theoretical Study

(2013) Ruslán Álvarez-Diduk et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Confinement Effects on UV–Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case

(2013) Gregorio García et al.   Journal of Physical Chemistry Letters

Fluorescence behavior of (selected) flavonols: a combined experimental and computational study

(2013) Sebastian Höfener et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A conformational study of hydroxyflavones by vibrational spectroscopy coupled to DFT calculations

(2013) N.F.L. Machado et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Structure of flavones and flavonols. Part I: Role of substituents on the planarity of the system

(2013) T.Z. Todorova et al.   Computational and Theoretical Chemistry

Optoelectronic Devices: CNTs in Optoelectronic Devices: New Structural and Photophysical Insights on Porphyrin-DWCNTs Hybrid Materials (Adv. Funct. Mater. 15/2012)

(2012) Claudia Aurisicchio et al.   ADVANCED FUNCTIONAL MATERIALS

Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications

(2012) Vasilios Georgakilas et al.   CHEMICAL REVIEWS

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

Highlights on Anthocyanin Pigmentation and Copigmentation: A Matter of Flavonoid π-Stacking Complexation To Be Described by DFT-D

(2012) Florent Di Meo et al.   Journal of Chemical Theory and Computation

Elucidation of the Mechanistic Pathways of the Hydroxyl Radical Scavenging Reaction by Daidzein Using Hybrid QM/MM Dynamics

(2012) Sandipan Chakraborty et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Noncovalent Interaction of Methylene Blue with Carbon Nanotubes: Theoretical and Mass Spectrometry Characterization

(2012) Vitaliy V. Chagovets et al.   Journal of Physical Chemistry C

Elucidating graphene–ionic liquid interfacial region: A combined experimental and computational study

(2012) M. Vijayakumar et al.   Nano Energy

Spectroscopic Properties of Nanotube–Chromophore Hybrids

(2011) Changshui Huang et al.   ACS Nano

UV/Visible spectra of natural polyphenols: A time-dependent density functional theory study

(2011) El Hassane Anouar et al.   FOOD CHEMISTRY

Spectroscopic Study of Solvent Effects on the Electronic Absorption Spectra of Flavone and 7-Hydroxyflavone in Neat and Binary Solvent Mixtures

(2011) Matias I. Sancho et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A Computational Study (TDDFT and RICC2) of the Electronic Spectra of Pyranoanthocyanins in the Gas Phase and Solution

(2011) Angelo Domenico Quartarolo et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Confinement Effect onp-Nitroaniline Electronic Spectrum and Electric Properties

(2011) Anna Kaczmarek-Kedziera   JOURNAL OF PHYSICAL CHEMISTRY A

Noncovalent Functionalization of SWNTs with Azobenzene-Containing Polymers: Solubility, Stability, and Enhancement of Photoresponsive Properties

(2011) Chakkooth Vijayakumar et al.   Journal of Physical Chemistry C

Charge Transfer Evidence between Carbon Nanotubes and Encapsulated Conjugated Oligomers

(2011) L. Alvarez et al.   Journal of Physical Chemistry C

Strong adsorption of aminotriazines on graphene

(2010) James D. Wuest et al.   CHEMICAL COMMUNICATIONS

Current Progress on the Chemical Modification of Carbon Nanotubes

(2010) Nikolaos Karousis et al.   CHEMICAL REVIEWS

A Systematic Computational Study on Flavonoids

(2010) Santiago Aparicio   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Thiophene adsorption on Single Wall Carbon Nanotubes and graphene

(2010) Pablo A. Denis et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Influence of Aromatic Environments on the Physical Properties of β-Carotene

(2010) Kazuhiro Yanagi et al.   Journal of Physical Chemistry C

Adsorption of Aromatic and Anti-Aromatic Systems on Graphene through π−π Stacking

(2010) Jonas Björk et al.   Journal of Physical Chemistry Letters

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The UV-vis absorption spectrum of the flavonol quercetin in methanolic solution: A theoretical investigation

(2009) T. Andrade-Filho et al.   EUROPEAN PHYSICAL JOURNAL E

4-Arylflavan-3-ols as Proanthocyanidin Models: Absolute Configuration via Density Functional Calculation of Electronic Circular Dichroism⊥

(2009) Yuanqing Ding et al.   JOURNAL OF NATURAL PRODUCTS

Absorption and Emission of the Apigenin and Luteolin Flavonoids: A TDDFT Investigation†

(2009) Anna Amat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Blue flower color development by anthocyanins: from chemical structure to cell physiology

(2009) Kumi Yoshida et al.   NATURAL PRODUCT REPORTS

Grapefruit Compound Battles Hepatitis C

(2008) Tracy Hampton   JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION

QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework

(2008) Hrant P. Hratchian et al.   JOURNAL OF CHEMICAL PHYSICS

Tuning the Electronic Structure of Graphene by an Organic Molecule

(2008) Y. H. Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY