Effect of backbone conformation and its defects on electronic properties and assessment of the stabilizing role of π–π interactions in aryl substituted polysilylenes studied by DFT on deca[methyl(phenyl)silylene]s

Thickness dependent structural ordering, degradation and metastability in polysilane thin films: A photoluminescence study on representative σ-conjugated polymers

(2015) Pavel Urbánek et al.   JOURNAL OF LUMINESCENCE

π-Stacking effects on the hydrogen bonding capacity of methyl 2-naphthoate

(2015) Farideh Badichi Akher et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Synthesis, photochemical decomposition and DFT studies of 2,2,3,3-tetramethyl-1,1-bis(dimethylphenylsilyl)silacyclopropane

(2015) Kothanda Rama Pichaandi et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Electrochemical Spectroscopic Methods for the Fine Band Gap Electronic Structure Mapping in Organic Semiconductors

(2015) Katarína Gmucová et al.   Journal of Physical Chemistry C

Theoretical study of polaron binding energy in conformationally disrupted oligosilanes

(2014) Barbora Hanulikova et al.   JOURNAL OF MOLECULAR MODELING

Thickness threshold of structural ordering in thin MEH-PPV films

(2014) Pavel Urbánek et al.   POLYMER

First Principles Studies toward the Design of Silylene Superbases: A Density Functional Theory Study

(2013) Abul Kalam Biswas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

(2013) Martin Walker et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nano-Engineering Lattice Dimensionality for a Soft Matter Organic Functional Material

(2012) Stephanie J. Benight et al.   ADVANCED MATERIALS

Rethinking the term “pi-stacking”

(2012) Chelsea R. Martinez et al.   Chemical Science

A DFT study of electronic structures of thiophene-based organosilicon compounds

(2009) Yun-qiao Ding et al.   CHEMICAL PHYSICS

Ab initio and DFT studies of the thermal rearrangement of trimethylsilyl(methyl)silylene: Remarkable rearrangements of silicon intermediates

(2009) Bong Hyun Boo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

New perspectives on the fundamental theorem of density functional theory

(2008) Xiao-Yin Pan et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Photochemistry and photophysics of organomonosilane and oligosilanes: Updating their studies on conformation and intramolecular interactions

(2008) T KARATSU   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS

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

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

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

(2007) Bartolomeo Civalleri et al.   CRYSTENGCOMM