Electronic Structure Calculations of Static Hyper (Polarizabilities) of Substrate-Supported Group-IV and-V Elemental Monolayers
The substrate-induced effects on the polarizability (α) and first dipole hyperpolarizability (β)
of group-IV (ie, graphene, silicene, germanene, stanene) and group-V (ie, phosphorene …
of group-IV (ie, graphene, silicene, germanene, stanene) and group-V (ie, phosphorene …
Theoretical and experimental investigations on linear and nonlinear optical response of metal complexes doped PMMA films
PA Praveen, RR Babu… - Materials Research …, 2017 - iopscience.iop.org
Metal organic complexes, diaceto bis benzimidazole cobalt (II) and diaceto bis
benzimidazole copper (II), are synthesized by a simple chemical route. The synthesized …
benzimidazole copper (II), are synthesized by a simple chemical route. The synthesized …
Theoretical Investigations of Dye-Sensitized Solar Cells
This presentation considers theoretical investigations of dye-sensitized solar cells (DSSC).
Theoretical methods were applied to investigate the interactions between titanium dioxide …
Theoretical methods were applied to investigate the interactions between titanium dioxide …
Stability of rolled-up GaAs nanotubes
JCF Silva, JD Dos Santos, CA Taft, JBL Martins… - Journal of Molecular …, 2017 - Springer
This work presents a theoretical study of gallium arsenide (GaAs) nanotubes obtained from
the (100),(110) and (111) crystal planes of zincblende structure in order to evaluate the …
the (100),(110) and (111) crystal planes of zincblende structure in order to evaluate the …
Estudio computacional del proceso de adsorción de las especies aniónica, protonada y par iónico del diclofenaco sobre una superficie de fibra de carbono
MD Moreno-Islas… - … Ciencias Básicas e …, 2023 - repository.uaeh.edu.mx
En este trabajo realizamos un estudio computacional en el nivel semiempírico PM7 del
proceso de adsorción del diclofenaco en su forma protonada (DCF), aniónica (DCFA) y ion …
proceso de adsorción del diclofenaco en su forma protonada (DCF), aniónica (DCFA) y ion …
Molecular docking of synthetic flavone, flavanone and chalcone series with HER2 and CDK8 as anticancer candidate
W Haryadi, HD Pranowo, C Anwar - AIP Conference Proceedings, 2021 - pubs.aip.org
Molecular docking of synthetic flavone, flavanone, and chalcone series as breast cancer and
colon cancer inhibitor have been done. Crystallography structure of breast cancer protein …
colon cancer inhibitor have been done. Crystallography structure of breast cancer protein …
Modeling of Chemical Reactions and Protein Structure Refinement Using Machine Learning
KD Ranasinghe - 2022 - search.proquest.com
Productive collaboration between experimentalists and theorists has been a growing trend,
where establishing a proper computational description assists in solving many chemical …
where establishing a proper computational description assists in solving many chemical …