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A DFT-D3 investigation on Li, Na, and K decorated C6O6Li6 cluster as a new promising hydrogen storage system
Because of the increasing demand for energy sources, searching for reversible and high-
capacity hydrogen storage materials plays a vital role in the extensively utilizing of hydrogen …
capacity hydrogen storage materials plays a vital role in the extensively utilizing of hydrogen …
Theoretically designed M@ diaza [2.2. 2] cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides
Organic excess electron compounds with significant nonlinear optical (NLO) properties are
widely employed in optoelectronic applications. Herein, single-alkali metals with diaza [2.2 …
widely employed in optoelectronic applications. Herein, single-alkali metals with diaza [2.2 …
Quantum chemical framework for designing high-performance ladder-shape NLO molecules and study of implicit vs explicit solvent effects on their NLO properties
Researchers in materials science are greatly fascinated by helicene chemistry due to its
excellent optical and structural properties. In this work, we introduced symmetrical …
excellent optical and structural properties. In this work, we introduced symmetrical …
Diamondoid as potential nonlinear optical material by superalkali do**: a first principles study
Abstract Adamantane (C 10 H 16), the smallest diamondoid molecule, has sparked
considerable scientific interest due to its symmetric, single cage-shaped structure. In the …
considerable scientific interest due to its symmetric, single cage-shaped structure. In the …
Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6
In search of excellent nonlinear optical (NLO) materials, new type of M 3 O@ C 6 S 6 Li 6
(M= K, Na, Li) electrides are set forth herein. The geometric, electronic and nonlinear optical …
(M= K, Na, Li) electrides are set forth herein. The geometric, electronic and nonlinear optical …
Excellent Static and dynamic hyperpolarizabilities of TM@ C6O6Li6 (TM= Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications
Static and dynamic hyperpolarizabilities of transition metals doped C 6 O 6 Li 6 (TM@ C 6 O
6 Li 6, TM= Sc, Ti, V, Cr and Mn) organometallic complexes are explored for their nonlinear …
6 Li 6, TM= Sc, Ti, V, Cr and Mn) organometallic complexes are explored for their nonlinear …
NLO properties and electride characteristics of superalkalis doped all-cis-1, 2, 3, 4, 5, 6-hexafluorocyclohexane complexes
The designing and synthesis of efficient NLO materials is the demand of the century
because of their importance in the development of photo-electronic devices. Herein, we …
because of their importance in the development of photo-electronic devices. Herein, we …
Insighting the functionally modified C60 fullerenes as an efficient nonlinear optical materials: a quantum chemical study
It is well-known that π-conjugation plays an important role to tune the nonlinear optical
(NLO) response of donor-π-conjugated-acceptor compounds. Fullerenes (C 60) are one of a …
(NLO) response of donor-π-conjugated-acceptor compounds. Fullerenes (C 60) are one of a …
Study on the electronic structures and NLO properties of C6H6F6 doped superalkalis X3M (X= Li, Na, K; M= O, S, Se)
X Li, J Hou - Materials Science in Semiconductor Processing, 2024 - Elsevier
To explore novel high-performance nonlinear optical (NLO) materials, this paper focuses on
studying and discussing the geometric, electrical, and NLO properties of superalkali-doped …
studying and discussing the geometric, electrical, and NLO properties of superalkali-doped …
Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1, 2, 3, 4, 5, 6-hexafluorocyclohexane
Significant efforts are continuously exerted by the scientific community to explore new
strategies to design materials with high nonlinear optical responses. An effective approach …
strategies to design materials with high nonlinear optical responses. An effective approach …