A theoretical perspective on strategies for modeling high performance nonlinear optical materials
Nonlinear optical (NLO) materials have spanned a large area of science and technology
owning to their potential applications in optoelectronics. The invention of the first Ruby laser …
owning to their potential applications in optoelectronics. The invention of the first Ruby laser …
High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study
The sensing properties of 2D carbon materials are well explored for various gaseous
analytes, however, the detection of toxic chemicals eg, phosgene (Ph), thiophosgene (ThP) …
analytes, however, the detection of toxic chemicals eg, phosgene (Ph), thiophosgene (ThP) …
Superalkali-based alkalides Li3O@[12-crown-4] M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study
Exploring new nonlinear optical materials with excess electron character is extremely
important for promoting the application of excess electron compounds in nonlinear optics …
important for promoting the application of excess electron compounds in nonlinear optics …
Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials
In this report, the geometric and electronic properties and static and dynamic
hyperpolarizabilities of alkali metal-doped C6O6Li6 organometallics are analyzed via …
hyperpolarizabilities of alkali metal-doped C6O6Li6 organometallics are analyzed via …
Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response
In this study, the electronic and nonlinear optical (NLO) properties of a novel class of
superalkalis (Li 2 F, Li 3 O and Li 4 N) doped silicon carbide (Si 12 C 12) nanocages are …
superalkalis (Li 2 F, Li 3 O and Li 4 N) doped silicon carbide (Si 12 C 12) nanocages are …
Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indices
In the present work, superalkalis (Li 2 F and Li 3 F) doped Al 12 N 12 nanocages have been
designed and investigated theoretically to elucidate the correlations between geometric …
designed and investigated theoretically to elucidate the correlations between geometric …
Theoretical study on novel superalkali doped graphdiyne complexes: unique approach for the enhancement of electronic and nonlinear optical response
Based on DFT calculations, we have explored the changes in geometric, electronic and
nonlinear optical (NLO) properties of M 3 O and M 3 S (M= Li, Na and K) doped graphdiyne …
nonlinear optical (NLO) properties of M 3 O and M 3 S (M= Li, Na and K) doped graphdiyne …
First theoretical framework of superalkali metals [M3X (M= Li, Na, k; X= O, S, F, N)] doped all-boron B38 nanocluster: A promising class of nonlinear optical materials …
Develo** highly efficient nonlinear optical (NLO) materials is an area of frontier research.
For the first time, all-boron fullerene analogue B38 nanocluster is utilized for creating highly …
For the first time, all-boron fullerene analogue B38 nanocluster is utilized for creating highly …
Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach
This study describes the first demonstration of using monocyclic C 18 and B 9 N 9 as active
materials for the sensing and removing of chemical warfare agents (CWAs) such as …
materials for the sensing and removing of chemical warfare agents (CWAs) such as …
Transition metals based metalides TM-Janus-TM (where TM= Sc–Zn and Janus= F6C6H6); A theoretical study of nonconventional metalides with excellent static and …
Continuous progress is being made to bring forward the novel strategies for designing
materials with excellent stability and exceptional nonlinear optical response. For the first …
materials with excellent stability and exceptional nonlinear optical response. For the first …