相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Tuning azulene defects and doping of N atoms in graphene nanosheets: Improving nonlinear optical properties of carbon-based nano materials
Xue-Lian Zheng et al.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2022)
Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approach
Naila Sattar et al.
SCIENCE OF THE TOTAL ENVIRONMENT (2022)
Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals doping: a DFT insight
Junaid Yaqoob et al.
EUROPEAN PHYSICAL JOURNAL PLUS (2022)
Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations
Hasnain Sajid et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)
Mixed superalkatis are a better choice than pure superalkalis for B12N12 nanocages to design high-performance nonlinear optical materials
Rehana Bano et al.
DALTON TRANSACTIONS (2022)
Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron
G. F. Olinga Mbala et al.
HELIYON (2021)
Silicon Nanosheets versus Graphene Nanosheets: A Comparison of Their Nonlinear Optical Response
Michalis Stavrou et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)
Hexagonal boron phosphide monolayer exfoliation induced by arsenic incorporation in the BP (111) surface: A DFT study
Onam Munive Hernandez et al.
APPLIED SURFACE SCIENCE (2021)
First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic properties; A detailed quantum chemical study
Sundus Irshad et al.
OPTICS AND LASER TECHNOLOGY (2021)
An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight
Rabia Nazir et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)
Impact of even number of alkaline earth metal doping on the NLO response of C20 nanocluster; a DFT outcome
Naveen Kosar et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)
A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability
Rimsha Baloach et al.
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS (2021)
Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response
Saima Khan et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2021)
Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study
Faizan Ullah et al.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2021)
Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule: ab-initio and DFT calculations
G. F. Olinga Mbala et al.
OPTICAL AND QUANTUM ELECTRONICS (2021)
Boosted electronic, optical, and NLO responses of homo P-nanoclusters via conducting polymeric substituents
M. A. M. El-Mansy et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)
Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response
Annum Ahsan et al.
RSC ADVANCES (2021)
Exploring adsorption behavior of ethylene dichloride and dibromide vapors on blue phosphorene nanosheets: A first-principles acumens
J. Princy Maria et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2020)
Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response
Faizan Ullah et al.
OPTICS AND LASER TECHNOLOGY (2020)
Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study
Faizan Ullah et al.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2020)
Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials
Shahid Hussain et al.
ACS OMEGA (2020)
Interaction studies of kidney biomarker volatiles on black phosphorene nanoring: A first-principles investigation
P. C. Sruthy et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2020)
Water-dispersible boron phosphide nanosheets for enhancing the thermal conductivity of nanofluids
Zhuo Li et al.
JOURNAL OF MOLECULAR LIQUIDS (2020)
Tuning the electronic properties of SiC nanosheets decorated by Li-n(n=1-3) for the anode of lithium-ion batteries
Hossein Roohi et al.
MOLECULAR PHYSICS (2020)
Two-Dimensional Boron-Phosphorus Monolayer for Reversible NO2 Gas Sensing
Siby Thomas et al.
ACS APPLIED NANO MATERIALS (2020)
DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group -COOH
Crevain Souop Tala Foadin et al.
JOURNAL OF MOLECULAR MODELING (2020)
The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3(X = Cl, Br, I) explosives
Muhammad Yar et al.
RSC ADVANCES (2020)
Exceptionally high NLO response and deep ultraviolet transparency of superalkali doped macrocyclic oligofuran rings
Hasnain Sajid et al.
NEW JOURNAL OF CHEMISTRY (2020)
Hexagonal boron phosphide as a potential anode nominee for alkali-based batteries: A multi-flavor DFT study
Saif Ullah et al.
APPLIED SURFACE SCIENCE (2019)
Halides encapsulation in aluminum/boron phosphide nanoclusters: An effective strategy for high cell voltage in Na-ion battery
Naveen Kosar et al.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2019)
Static second-hyperpolarizability of diffuse electron cyclic compounds M2A2 (M = Be, Mg, Ca; A = Li, Na, K): Effect of basis set and electron correlation
Paramita Banerjee et al.
CHEMICAL PHYSICS LETTERS (2019)
First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications
Muhammad Usman Khan et al.
CHEMICAL PHYSICS LETTERS (2019)
Prediction of Second-Order Nonlinear Optical Properties of D--A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities
Muhammad Usman Khan et al.
JOURNAL OF CLUSTER SCIENCE (2019)
Doping superalkali on Zn12O12 nanocage constitutes a superior approach to fabricate stable and high-performance nonlinear optical materials
Naveen Kosar et al.
OPTICS AND LASER TECHNOLOGY (2019)
The Influence of Alkali metals Interaction with Al/P-Substituted BN Nanosheets on Their Electronic and Nonlinear Optical Properties: A DFT Theoretical Study
Na Hou et al.
CHEMISTRYSELECT (2019)
A comprehensive DFT study on the sensing abilities of cyclic oligothiophenes (nCTs)
Hasnain Sajid et al.
NEW JOURNAL OF CHEMISTRY (2019)
Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response
Faizan Ullah et al.
NEW JOURNAL OF CHEMISTRY (2019)
Anionic tetrel bonds: An ab initio study
Mehdi D. Esrafili et al.
CHEMICAL PHYSICS LETTERS (2018)
Preparation of Multiwall Carbon Nanotubes with Zinc Phthalocyanine Hybrid Materials and Their Nonlinear Optical (NLO) Properties
E. Ramya et al.
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY (2018)
First Theoretical Framework of Triphenylamine-Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers
Muhammad Usman Khan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Facile synthesis of ZnO nanosheets: Structural, antibacterial and photocatalytic studies
Tariq Iqbal et al.
MATERIALS LETTERS (2018)
Non-covalent interaction in benzene and substituted benzene: A theoretical study
Chayanika Kashyap et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2018)
Remarkable nonlinear optical response of alkali metal doped aluminum phosphide and boron phosphide nanoclusters
Sajida Munsif et al.
JOURNAL OF MOLECULAR LIQUIDS (2018)
Including surface ligand effects in continuum elastic models of nanocrystal vibrations
Elizabeth M. Y. Lee et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Nonlinear Optical (NLO) Response of Si12C12 Nanocage Decorated with Alkali Metals (M = Li, Na and K): A Theoretical Study
Mohammad Solimannejad et al.
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS (2017)
Phosphides or nitrides for better NLO properties? A detailed comparative study of alkali metal doped nano-cages
Maria et al.
MATERIALS RESEARCH BULLETIN (2017)
Thermal Properties and Phonon Spectral Characterization of Synthetic Boron Phosphide for High Thermal Conductivity Applications
Joon Sang Kang et al.
NANO LETTERS (2017)
Aging-resistant nanofluids containing covalent functionalized boron nitride nanosheets
Dongju Lee et al.
NANOTECHNOLOGY (2017)
The role of non-covalent interaction for the adsorption of CO2 and hydrocarbons with per-hydroxylated pillar[6]arene: a computational study
Debashis Sahu et al.
NEW JOURNAL OF CHEMISTRY (2017)
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
Corentin Lefebvre et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme - Beyond the most obvious interactions
Caio L. Firme et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2017)
Computational insights and the observation of SiC nanograin assembly: towards 2D silicon carbide
Toma Susi et al.
SCIENTIFIC REPORTS (2017)
Theoretical assessment of the electro-optical features of the group III nitrides (B12N12, Al12N12 and Ga12N12) and group IV carbides (C24, Si12C12 and Ge12C12) nanoclusters encapsulated with alkali metals (Li, Na and K)
Elham Tahmasebi et al.
APPLIED SURFACE SCIENCE (2016)
M@B40 (M = Li, Na, K) serving as a potential promising novel NLO nanomaterial
Ehsan Shakerzadeh et al.
CHEMICAL PHYSICS LETTERS (2016)
Second- and third-order nonlinear optical properties of unsubstituted and mono-substituted chalcones
Luis M. G. Abegao et al.
CHEMICAL PHYSICS LETTERS (2016)
Enhanced electronic and non-linear optical properties of alkali metal (Li, Na, K) doped boron nitride nano-cages
Maria et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2016)
A quantum chemical study on the remarkable nonlinear optical and electronic characteristics of boron nitride nanoclusters by complexation via lithium atom
Ehsan Shakerzadeh et al.
JOURNAL OF MOLECULAR LIQUIDS (2016)
Synthesis and characterization of CsSrCO3F - a beryllium-free new deep-ultraviolet nonlinear optical material
Qingfei Li et al.
NEW JOURNAL OF CHEMISTRY (2016)
Influence of transition metal atoms doping on structural, electronic and nonlinear optical properties of Mg12O12 nanoclusters: A DFT study
Hamid Reza Shamlouei et al.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2016)
Doped carbon dot with surface dominant nonlinear optical properties
Liang Bai et al.
RSC ADVANCES (2016)
Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages
Khurshid Ayub
JOURNAL OF MATERIALS CHEMISTRY C (2016)
Theoretical study of the non linear optical properties of alkali metal (Li, Na, K) doped aluminum nitride nanocages
Maria et al.
RSC ADVANCES (2016)
First-Principles Study on Electronic and Optical Properties of Graphene-Like Boron Phosphide Sheets
Shao-feng Wang et al.
CHINESE JOURNAL OF CHEMICAL PHYSICS (2015)
Second-order nonlinear optical properties of dithienophenazine and TTF derivatives: A butterfly effect of dimalononitrile substitutions
Shabbir Muhammad
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2015)
Asymmetric dyes align inside carbon nanotubes to yield a large nonlinear optical response
Sofie Cambre et al.
NATURE NANOTECHNOLOGY (2015)
The influence of alkali metals (Li, Na and K) interaction with Be12O12 and Mg12O12 nanoclusters on their structural, electronic and nonlinear optical properties: A theoretical study
Ehsan Shakerzdeh et al.
SYNTHETIC METALS (2015)
A photonic crystal biosensor assay for ferritin utilizing iron-oxide nanoparticles
Ross D. Peterson et al.
BIOSENSORS & BIOELECTRONICS (2014)
Boron phosphide under pressure: In situ study by Raman scattering and X-ray diffraction
Vladimir L. Solozhenko et al.
JOURNAL OF APPLIED PHYSICS (2014)
A new type of organic-inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach
Shabbir Muhammad et al.
DALTON TRANSACTIONS (2013)
Luminescent materials incorporating pyrazine or quinoxaline moieties
Sylvain Achelle et al.
DYES AND PIGMENTS (2013)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
The stability and nonlinear optical properties: Encapsulation of an excess electron compound LiCN ••• Li within boron nitride nanotubes
Rong-Lin Zhong et al.
JOURNAL OF MATERIALS CHEMISTRY (2012)
Light-Emitting Two-Dimensional Ultrathin Silicon Carbide
S. S. Lin
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
The Heavier, the Better-Increased First Hyperpolarizabilities in M@Calix[4]pyrrole (M = Na and K)
Wei Chen et al.
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE (2011)
Significant thermal conductivity enhancement for nanofluids containing graphene nanosheets
Wei Yu et al.
PHYSICS LETTERS A (2011)
Electric Field Poled Organic Electro-optic Materials: State of the Art and Future Prospects
Larry R. Dalton et al.
CHEMICAL REVIEWS (2010)
Molecular structure, anharmonic vibrational frequencies and NBO analysis of naphthalene acetic acid by density functional theory calculations
E. Kavitha et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2010)
Carbon nanotubes and nanotube composites for nonlinear optical devices
Jun Wang et al.
JOURNAL OF MATERIALS CHEMISTRY (2009)
Nanophotonic Switch: Gold-in-Ga2O3 Peapod Nanowires
Chin-Hua Hsieh et al.
NANO LETTERS (2008)
Meta conjugation effect on the torsional motion of aminostilbenes in the photoinduced intramolecular charge-transfer state
Jye-Shane Yang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Ultralarge hyperpolarizability twisted π-electron system electro-optic chromophores:: Synthesis, solid-state and solution-phase structural characteristics, electronic structures, linear and nonlinear optical properties, and computational studies
Hu Kang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
First hyperpolarizabilities of 1,3,5-tricyanobenzene derivatives:: Origin of larger β values for the octupoles than for the dipoles
SH Lee et al.
CHEMPHYSCHEM (2006)
An ab initio prediction of the extraordinary static first hyperpolarizability for the electron-solvated cluster (FH)2{e}(HF)
Y Li et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Synthesis, linear, and quadratic-nonlinear optical properties of octupolar D3 and D2d bipyridyl metal complexes
O Maury et al.
CHEMISTRY-A EUROPEAN JOURNAL (2004)
The static polarizability and first hyperpolarizability of the water trimer anion:: Ab initio study
W Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Crystal growth, thermal and optical studies of L-histidine tetrafluoroborate: A semiorganic NLO material
S Dhanuskodi et al.
CRYSTAL RESEARCH AND TECHNOLOGY (2004)
Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: Molecular properties from density functional theory orbital energies
CG Zhan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Novel azo octupoles with large first hyperpolarizabilities
MJ Lee et al.
JOURNAL OF MATERIALS CHEMISTRY (2003)
Metal-carborane multidecker sandwiches as building blocks for metallopolymers and nanostructured materials
RN Grimes
MOLECULAR CRYSTALS AND LIQUID CRYSTALS (2000)