A theoretical study on superalkali-doped nanocages: unique inorganic electrides with high stability, deep-ultraviolet transparency, and a considerable nonlinear optical response

Multidecker Sandwich Cluster VnBenn+1 (n = 1, 2, 3, 4) as a Polarizable Bridge for Designing 1D Second-Order NLO Chromophore: Metal−π Sandwich Multilayer Structure as a Particular Charge-Transfer Axis for Constructing Multidimensional NLO Molecules

(2015) Shu-Jian Wang et al.   Journal of Physical Chemistry C

Role of Excess Electrons in Nonlinear Optical Response

(2015) Rong-Lin Zhong et al.   Journal of Physical Chemistry Letters

Li doped effect of through novel noncovalent charge transfer on nonlinear optical properties

(2014) Heng-Qing Wu et al.   DYES AND PIGMENTS

On the Potential Application of Superalkali Clusters in Designing Novel Alkalides with Large Nonlinear Optical Properties

(2014) Wei-Ming Sun et al.   INORGANIC CHEMISTRY

Unleashing the Quadratic Nonlinear Optical Responses of Graphene by Confining White-Graphene (h-BN) Sections in Its Framework

(2014) Panaghiotis Karamanis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient dehydrogenation of formic acid using Al 12 N 12 nanocage: A DFT study

(2014) Mehdi D. Esrafili et al.   SUPERLATTICES AND MICROSTRUCTURES

Theoretical study on superalkali (Li3) in ammonia: novel alkalides with considerably large first hyperpolarizabilities

(2013) Wei-Ming Sun et al.   DALTON TRANSACTIONS

Doping the Alkali Atom: An Effective Strategy to Improve the Electronic and Nonlinear Optical Properties of the Inorganic Al12N12 Nanocage

(2013) Min Niu et al.   INORGANIC CHEMISTRY

New Acceptor–Bridge–Donor Strategy for Enhancing NLO Response with Long-Range Excess Electron Transfer from the NH2...M/M3O Donor (M = Li, Na, K) to Inside the Electron Hole Cage C20F19 Acceptor through the Unusual σ Chain Bridge (CH2)4

(2013) Yang Bai et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Constructing a mixed π-conjugated bridge: a simple and effective approach to realize a large first hyperpolarizability in carbon nanotube-based systems

(2013) Guangtao Yu et al.   Journal of Materials Chemistry C

Quantum chemical design of nonlinear optical materials by sp2-hybridized carbon nanomaterials: issues and opportunities

(2013) Shabbir Muhammad et al.   Journal of Materials Chemistry C

Theoretical investigation on nonlinear optical properties of carbon nanotubes with Stone–Wales defect rings

(2013) Zhong-Jun Zhou et al.   Journal of Materials Chemistry C

The Excess Electron in a Boron Nitride Nanotube: Pyramidal NBO Charge Distribution and Remarkable First Hyperpolarizability

(2012) Rong-Lin Zhong et al.   CHEMISTRY-A EUROPEAN JOURNAL

Selective function of Al12N12 nano-cage towards NO and CO molecules

(2012) Javad Beheshtian et al.   COMPUTATIONAL MATERIALS SCIENCE

Bare and Ni decorated Al12N12 cage for hydrogen storage: A first-principles study

(2012) Yonghong Zhang et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Theoretical investigation on two-dimensional molecule-based second-order nonlinear optical materials of the disubstituted o-carborane derivatives

(2012) Yan Liu et al.   Computational and Theoretical Chemistry

A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages

(2011) Javad Beheshtian et al.   JOURNAL OF MOLECULAR MODELING

Cluster-assembled materials based on M12N12 (M = Al, Ga) fullerene-like clusters

(2011) Yongliang Yong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Size and Shape Dependent Second Order Nonlinear Optical Properties of Nanomaterials and Their Application in Biological and Chemical Sensing

(2010) Paresh Chandra Ray   CHEMICAL REVIEWS

Push–pull electron effects of the complexant in a Li atom doped molecule with electride character: a new strategy to enhance the first hyperpolarizability

(2010) Zhen-Bo Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Potential of AlN Nanostructures as Hydrogen Storage Materials

(2009) Qian Wang et al.   ACS Nano

A Dependence on the Petal Number of the Static and Dynamic First Hyperpolarizability for Electride Molecules: Many-Petal-Shaped Li-Doped Cyclic Polyamines

(2009) Zong-Jun Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Mechanical Design and Structure of the Li@B10H14Basket with a Remarkably Enhanced Electro-Optical Response

(2009) Shabbir Muhammad et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability

(2008) Kyrill Yu. Suponitsky et al.   JOURNAL OF CHEMICAL PHYSICS

Lithium Salt Electride with an Excess Electron PairA Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability

(2008) Fang Ma et al.   JOURNAL OF PHYSICAL CHEMISTRY A