Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study

Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response

(2020) Naveen Kosar et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency

(2020) Annum Ahsan et al.   OPTICS AND LASER TECHNOLOGY

Change in the electronic and nonlinear optical properties of Fullerene through its incorporation with Sc-, Fe-, Cu-, and Zn transition metals

(2019) Ali Shokuhi Rad et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

A theoretical study of alkaline-earthides Li(NH3)4M (M = Be, Mg, Ca) with large first hyperpolarizability

(2019) Linsheng Zhu et al.   JOURNAL OF MOLECULAR MODELING

Tailorable Dynamics in Nonlinear Optical Metasurfaces

(2019) Mengxin Ren et al.   ADVANCED MATERIALS

Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study

(2019) Faizan Ullah et al.   APPLIED SURFACE SCIENCE

AHgSnQ4 (A = Sr, Ba; Q = S, Se): A Series of Hg-Based Infrared Nonlinear-Optical Materials with Strong Second-Harmonic-Generation Response and Good Phase Matchability

(2019) Yangwu Guo et al.   INORGANIC CHEMISTRY

Extremely large nonlinear optical response and excellent electronic stability of true alkaline earthides based on hexaammine complexant

(2019) Annum Ahsan et al.   JOURNAL OF MOLECULAR LIQUIDS

Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study

(2019) Faizan Ullah et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Investigation on the electronic structures and nonlinear optical properties of alkali metal atom doped all-cis 1,2,3,4,5,6-hexafluorocyclohexane

(2018) Na Hou et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Transition metal doping: a new and effective approach for remarkably high nonlinear optical response in aluminum nitride nanocages

(2018) Yasir Arshad et al.   NEW JOURNAL OF CHEMISTRY

Alkaline-earthide: A new class of excess electron compounds Li-C6H6F6-M (M = Be, Mg and Ca) with extremely large nonlinear optical responses

(2018) Jianhua Hou et al.   CHEMICAL PHYSICS LETTERS

Remarkable nonlinear optical response of alkali metal doped aluminum phosphide and boron phosphide nanoclusters

(2018) Sajida Munsif et al.   JOURNAL OF MOLECULAR LIQUIDS

Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken-Symmetry DFT and new CCSD(T) benchmarks

(2018) Lihua Xu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Chemical Cosubstitution-Oriented Design of Rare-Earth Borates as Potential Ultraviolet Nonlinear Optical Materials

(2017) Miriding Mutailipu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ultrafast third-order nonlinear optical response of pyrene derivatives

(2017) Yufang Shi et al.   OPTICS AND LASER TECHNOLOGY

Designing Alkalides with Considerable Nonlinear Optical Responses and High Stability Based on the Facially Polarized Janus all-cis-1,2,3,4,5,6-Hexafluorocyclohexane

(2017) Wei-Ming Sun et al.   ORGANOMETALLICS

On the stability of clusters containing all-cis 1,2,3,4,5,6-hexafluorocyclohexane

(2017) Sean A.C. McDowell   Computational and Theoretical Chemistry

A theoretical study on quasi-one-dimensional open-shell singlet ladder oligomers: multi-radical nature, aromaticity and second hyperpolarizability

(2017) Kotaro Fukuda et al.   Organic Chemistry Frontiers

All-metal electride molecules CuAg@Ca7M (M = Be, Mg, and Ca) with multi-excess electrons and all-metal polyanions: molecular structures and bonding modes as well as large infrared nonlinear optical responses

(2016) Hui-Min He et al.   DALTON TRANSACTIONS

Enhanced electronic and non-linear optical properties of alkali metal (Li, Na, K) doped boron nitride nano-cages

(2016) Maria et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Polarizabilities of π-Conjugated Chains Revisited: Improved Results from Broken-Symmetry Range-Separated DFT and New CCSD(T) Benchmarks

(2016) M. Belén Oviedo et al.   Journal of Chemical Theory and Computation

Role of a singlet diradical character in carbon nanomaterials: a novel hot spot for efficient nonlinear optical materials

(2016) Shabbir Muhammad et al.   Nanoscale

Theoretical insights and design of intriguing nonlinear optical species involving the excess electron

(2015) Guangtao Yu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nonlinear optical behavior of Li n F (n = 2–5) superalkali clusters

(2015) Ambrish Kumar Srivastava et al.   JOURNAL OF MOLECULAR MODELING

Role of Excess Electrons in Nonlinear Optical Response

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

All-cis 1,2,3,4,5,6-hexafluorocyclohexane is a facially polarized cyclohexane

(2015) Neil S. Keddie et al.   Nature Chemistry

Double coned inverse sandwich complexes [M-(η4-C4H4)-M′] of Gr-IA and Gr-IIA Metals: theoretical study of electronic of structure and second hyperpolarizability

(2014) Kaushik Hatua et al.   JOURNAL OF MOLECULAR MODELING

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

Quantum Mechanical Design of Efficient Second-Order Nonlinear Optical Materials Based on Heteroaromatic Imido-Substituted Hexamolybdates: First Theoretical Framework of POM-Based Heterocyclic Aromatic Rings

(2012) Muhammad Ramzan Saeed Ashraf Janjua   INORGANIC CHEMISTRY

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives

(2012) Katsuki Okuno et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

Nonlinear Optical Molecular Switches as Selective Cation Sensors

(2012) Benoît Champagne et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tunable infrared plasmonic devices using graphene/insulator stacks

(2012) Hugen Yan et al.   Nature Nanotechnology

Rational Synthesis of Noncentrosymmetric Metal–Organic Frameworks for Second-Order Nonlinear Optics

(2011) Cheng Wang et al.   CHEMICAL REVIEWS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

(2011) Denis Jacquemin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Bond Length Alternation of Conjugated Oligomers: Wave Function and DFT Benchmarks

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Bent-core liquid crystals in a route to efficient organic nonlinear optical materials

(2010) Inmaculada C. Pintre et al.   JOURNAL OF MATERIALS CHEMISTRY

Prediction of robustly large molecular second-order nonlinear optical properties of terpyridine-substituted hexamolybdates: Structural modelling towards a rational entry to NLO materials

(2010) Muhammad Ramzan Saeed Ashraf Janjua et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Gaussian basis set of double zeta quality for atoms Rb through Xe: application in non-relativistic and relativistic calculations of atomic and molecular properties

(2010) C.L. Barros et al.   MOLECULAR PHYSICS

Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements

(2008) Gianfranco Pacchioni   JOURNAL OF CHEMICAL PHYSICS

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Structures and Considerable Static First Hyperpolarizabilities:  New Organic Alkalides (M+@n6adz)M‘-(M, M‘ = Li, Na, K;n= 2, 3) with Cation Inside and Anion Outside of the Cage Complexants

(2008) Fang-Fang Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Large static first and second hyperpolarizabilities dominated by excess electron transition for radical ion pair salts M2˙+TCNQ˙−(M = Li, Na, K)

(2008) Zong-Jun Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS