Electronic structure, physico-chemical, linear and non linear optical properties analysis of coronene, 6B-, 6N-, 3B3N- substituted C24H12 using RHF, B3LYP and wB97XD methods

Modeling of the electronic, optoelectronics, photonic and thermodynamics properties of 1,4-bis(3-carboxyl-3-oxo-prop-1-enyl) benzene molecule

(2016) Geh Wilson Ejuh et al.   Journal of the Iranian Chemical Society

Computational determination of the Electronic and Nonlinear Optical properties of the molecules 2-(4-aminophenyl) Quinoline, 4-(4-aminophenyl) Quinoline, Anthracene, Anthraquinone and Phenanthrene

(2016) Geh Wilson Ejuh et al.   MATERIALS LETTERS

The effects of exact exchange of density functionals on the evaluation of second hyperpolarizabilities of streptocyanines using sum-over-states method

(2016) Chao Wang et al.   Computational and Theoretical Chemistry

The sequence to hydrogenate coronene cations: A journey guided by magic numbers

(2016) Stéphanie Cazaux et al.   Scientific Reports

Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: A path to ambipolar organic-based materials?

(2014) J. C. Sancho-García et al.   JOURNAL OF CHEMICAL PHYSICS

Zinc Induced a Dramatic Enhancement of the Nonlinear Optical Properties of an Azo-Based Iminopyridine Ligand

(2014) Imen Guezguez et al.   Journal of Physical Chemistry C

Thermodynamic and Theoretical Study of the Preparation of New Buckyballs from Corannulene, Coronene, and Circulene

(2013) Hasan R. Obayes et al.   Journal of Nanomaterials

Adsorption of Small Organic Molecules on Graphene

(2013) Petr Lazar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic structure of undoped and potassium-doped coronene investigated by electron energy-loss spectroscopy

(2012) Friedrich Roth et al.   PHYSICAL REVIEW B

Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

(2011) Jiří Kysilka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Metal-intercalated aromatic hydrocarbons: a new class of carbon-based superconductors

(2011) Yoshihiro Kubozono et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the physisorption of water on graphene: a CCSD(T) study

(2011) Elena Voloshina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effects of N doping on the electronic properties of a small carbon atomic chain with distinctsp2terminations: A first-principles study

(2011) Renato B. dos Santos et al.   PHYSICAL REVIEW B

Ab initioelectronic and geometrical structures of tripotassium-intercalated phenanthrene

(2011) P. L. de Andres et al.   PHYSICAL REVIEW B

Superconductivity at 5 K in alkali-metal-doped phenanthrene

(2011) X.F. Wang et al.   Nature Communications

Advances in the coordination chemistry of nitrogen ligand complexes of coinage metals

(2010) Ahmed A. Mohamed   COORDINATION CHEMISTRY REVIEWS

Syntheses of New 3,6-Carbazole-Based Donor/Acceptor Conjugated Copolymers for Optoelectronic Device Applications

(2010) Mei-Hsiu Lai et al.   MACROMOLECULAR CHEMISTRY AND PHYSICS

Polymorphism control of superconductivity and magnetism in Cs3C60 close to the Mott transition

(2010) Alexey Y. Ganin et al.   NATURE

Superconductivity in alkali-metal-doped picene

(2010) Ryoji Mitsuhashi et al.   NATURE

Electronic properties of molecular solids: the peculiar case of solid picene

(2010) Friedrich Roth et al.   NEW JOURNAL OF PHYSICS

Synthetic polymers with quaternary nitrogen atoms—Synthesis and structure of the most used type of cationic polyelectrolytes

(2010) Werner Jaeger et al.   PROGRESS IN POLYMER SCIENCE

Theoretical investigation on the polarizability and second hyperpolarizability of polysilole

(2009) Benoît Champagne et al.   CHEMICAL PHYSICS LETTERS

Photoelectron spectroscopic and theoretical studies of Fem−(coronene)n (m=1,2, n=1,2) complexes

(2008) Xiang Li et al.   JOURNAL OF CHEMICAL PHYSICS

Electrochemical Cross-Linking and Patterning of Nanostructured Polyelectrolyte−Carbazole Precursor Ultrathin Films

(2008) Chengyu Huang et al.   MACROMOLECULES

Bulk superconductivity at 38 K in a molecular system

(2008) Alexey Y. Ganin et al.   NATURE MATERIALS

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

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