Modulating the Electronic Structure and Global Reactivity of Nitrogen/Boron Co-Doped Graphene Oxide: A Density Functional Theory Study for Enhanced Gas Sensing Applications. [PDF]
MoleculesBakry AM +5 more
europepmc +1 more source
Electric Field Effects on the Optoelectronic Properties of Fluorinated Heptyl-Bicyclohexyl-Biphenyl: A TD-DFT Investigation. [PDF]
ACS OmegaTrabelsi J, Esboui M.
europepmc +1 more source
In Silico Design of Molecular Precursors for Solution-Processable Organic Semiconductors: Structure and Electronic Properties of Sym-Azathio Circulenes. [PDF]
ACS OmegaCasalegno M, Genoni A.
europepmc +1 more source
Study of the Gas-Phase Pyrolysis of N-Aryl-3-Oxobutanamides and the 2-Aryl Hydrazone Derivatives: A Novel Computational Approach Including DFT with Multivariant Analysis. [PDF]
MoleculesIpanaque-Chávez R +4 more
europepmc +1 more source
Tuning the electronic and photovoltaic properties of naphthalene diamine through molecular engineering with efficient acceptors: a quantum chemical study. [PDF]
Sci RepShafiq I +5 more
europepmc +1 more source
Electronic transport in radial π-conjugated macrocyclic molecules: a density functional theory study. [PDF]
RSC AdvGovindarajan S +3 more
europepmc +1 more source
Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells. [PDF]
J Phys Chem ASingh A +5 more
europepmc +1 more source
Optoelectronic performance of diphenylamine-helicene derivatives as hole transport materials in perovskite solar cells: a DFT/TD-DFT study. [PDF]
Sci RepShabani S, Ghadari R.
europepmc +1 more source
Design, synthesis and DFT analysis of a highly selective chromenylium based fluorescent probe for cellular imaging and selective detection of sulfite ions. [PDF]
RSC AdvBatool K +6 more
europepmc +1 more source