Works matching DE "MOLECULAR polarizability"

Results: 136

THE IMPACT OF TORSIONAL ANGLES TO TUNE THE NONLINEAR OPTICAL RESPONSE OF CHALCONE MOLECULE: QUANTUM COMPUTATIONAL STUDY.

Published in:

Revista Cubana de Física, 2020, v. 37, n. 2, p. 95

By:

RESAN, S.;
HAMEED, R.;
AI-HILO, A.;
AI-ANBER, M.

Publication type:

Article

Butterfly‐Shaped Nanographenes with Excellent Second‐Order Nonlinear Optical Properties: The Synergy of B/N and Azulene.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 6, p. 1, doi. 10.1002/chem.202203110

By:

Yang, Cui‐Cui;
Ye, Jing;
Quan Tian, Wei;
Li, Wei‐Qi;
Yang, Ling

Publication type:

Article

The Appeal of Small Molecules for Practical Nonlinear Optics.

Published in:: Chemistry - A European Journal, 2022, v. 28, n. 6, p. 1, doi. 10.1002/chem.202103168
Publication type:: Article

Influence of cerium-doping on the structural and electrical properties of hafnium oxide gate dielectric.

Published in:

Journal of Materials Science: Materials in Electronics, 2014, v. 25, n. 2, p. 749, doi. 10.1007/s10854-013-1640-1

By:

Chen, Shuai;
Liu, Zhengtang;
Feng, Liping;
Che, Xingsen

Publication type:

Article

FEATURES OF THE CATIONIC HYDRATION AND ITS INFLUENCE ON THE STRUCTURE OF ELECTROLYTES AND THEIR VISCOSITY.

Published in:

Issues of Chemistry & Chemical Technology / Voprosy Khimii & Khimicheskoi Tekhnologii, 2023, n. 6, p. 140, doi. 10.32434/0321-4095-2023-151-6-140-149

By:

Nefedov, V. G.;
Matveev, V. V.;
Polishchuk, Yu. V.

Publication type:

Article

Paper No P23: Distribution of Dye Molecules Orientation in Photoaligning Layer Versus Incidence Angle of Polarized Light Beam.

Published in:

SID Symposium Digest of Technical Papers, 2013, v. 44, p. 78, doi. 10.1002/sdtp.17

By:

Barabanova, N. N.;
Belyaev, V. V.;
Bogdanov, D. L.;
Bugrimov, A. L.;
Dadivanyan, A. K.;
Chigrinov, V. G.

Publication type:

Article

Investigation of the Second Harmonic Generation at the Water–Vacuum Interface by Using Multi‐Scale Modeling Methods.

Published in:

ChemistryOpen, 2023, v. 12, n. 1, p. 1, doi. 10.1002/open.202200248

By:

Ramos, Tárcius N.;
Champagne, Benoît

Publication type:

Article

Variations in Proteins Dielectric Constants.

Published in:

ChemistryOpen, 2020, v. 9, n. 6, p. 691, doi. 10.1002/open.202000108

By:

Amin, Muhamed;
Küpper, Jochen

Publication type:

Article

Classical Polarizable Force Field to Study Hydrated Hectorite: Optimization on DFT Calculations and Validation against XRD Data.

Published in:

Minerals (2075-163X), 2018, v. 8, n. 5, p. 205, doi. 10.3390/min8050205

By:

Hånde, Ragnhild;
Ramothe, Vivien;
Tesson, Stéphane;
Dazas, Baptiste;
Ferrage, Eric;
Lanson, Bruno;
Salanne, Mathieu;
Rotenberg, Benjamin;
Marry, Virginie

Publication type:

Article

Ramsauer–Townsend minimum in electron scattering from CF4: modified effective range analysis.

Published in:

European Physical Journal D (EPJ D), 2021, v. 75, n. 3, p. N.PAG, doi. 10.1140/epjd/s10053-021-00083-x

By:

Fedus, Kamil;
Karwasz, Grzegorz P.

Publication type:

Article

Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters: isomer structure effects.

Published in:

European Physical Journal D (EPJ D), 2013, v. 67, n. 6, p. 1, doi. 10.1140/epjd/e2013-30570-3

By:

Rodríguez, Juan I.;
Baltazar-Méndez, Maria I.;
Autschbach, Jochen;
Castillo-Alvarado, F.L.

Publication type:

Article

Polarized Neutron Diffraction as a Tool for Mapping Molecular Magnetic Anisotropy: Local Susceptibility Tensors in CoII Complexes.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 2, p. 724, doi. 10.1002/chem.201503400

By:

Ridier, Karl;
Gillon, Béatrice;
Gukasov, Arsen;
Chaboussant, Grégory;
Cousson, Alain;
Luneau, Dominique;
Borta, Ana;
Jacquot, Jean ‐ François;
Checa, Ruben;
Chiba, Yukako;
Sakiyama, Hiroshi;
Mikuriya, Masahiro

Publication type:

Article

Computational, experimental investigations on effect of phosphoric acid to enhance the linear and nonlinear optical properties of hexamine p-nitrophenol crystal.

Published in:

Optical & Quantum Electronics, 2024, v. 56, n. 1, p. 1, doi. 10.1007/s11082-023-05650-7

By:

Durgadevi, R.;
Suvitha, A.;
Steephen, Ananth;
Arumanayagam, T.

Publication type:

Article

Theoretical investigations of the electronic structure, spectroscopic (IR, Raman and UV–Vis), optoelectronic, thermodynamic and nonlinear optical properties of chromophores of 2-styrylquinoline and 2-(3-nitrostyryl)quinoline.

Published in:

Optical & Quantum Electronics, 2023, v. 55, n. 14, p. 1, doi. 10.1007/s11082-023-05495-0

By:

Noudem, P.;
Fouejio, D.;
Mveme, C. D. D.;
Nya, F. Tchangnwa;
Zekeng, S. S.

Publication type:

Article

Continual–quantum plasmonics with kinematical functions: dipolar resonance and nonlocal polarizability of simple metal made nanoparticles.

Published in:

Optical & Quantum Electronics, 2019, v. 51, n. 8, p. N.PAG, doi. 10.1007/s11082-019-1967-9

By:

Serebrennikov, Aleksey M.

Publication type:

Article

Static (hyper)polarizabilities and absorption spectra of single [2.2] p-cyclophane NO/NH substituted from DFT methods.

Published in:

Optical & Quantum Electronics, 2017, v. 49, n. 5, p. 1, doi. 10.1007/s11082-017-1023-6

By:

Marcano, Emildo;
Alayón, Johana;
Cisneros, José

Publication type:

Article

Atomic polarizability: A periodic descriptor.

Published in:

Journal of Chemical Research, 2020, v. 44, n. 3/4, p. 227, doi. 10.1177/1747519819889936

By:

Choudhary, Shalini;
Ranjan, Prabhat;
Chakraborty, Tanmoy

Publication type:

Article

Design and Augmentation of the Optical and Electronic Characteristics of BaTiO3-Nanostructures-Doped PVA/PEG for Electronics Nanodevices.

Published in:

Nanosistemi, Nanomateriali, Nanotehnologii, 2023, v. 21, n. 1, p. 113

By:

Mohammed, Batool;
Ahmed, Hind;
Hashim, Ahmed

Publication type:

Article

Features of the Formation of Radiation Spectra of Two-Particle Nanosystems in a Magnetic Field.

Published in:

Optics & Spectroscopy, 2023, v. 131, n. 7, p. 554, doi. 10.1134/S0030400X23050119

By:

Kucherenko, M. G.;
Nalbandyan, V. M.;
Chmereva, T. M.

Publication type:

Article

A "Dipole–Induced Dipole" Quantum Model and the Effect of an Inert Environment on the Intensity of Infrared Absorption.

Published in:

Optics & Spectroscopy, 2019, v. 127, n. 2, p. 212, doi. 10.1134/S0030400X19080162

By:

Kouzov, A. P.;
Egorova, N. I.;
Dobrotvorskaya, A. N.

Publication type:

Article

Dependence of the spontaneous emission of singlet oxygen on the refractive index and molecular polarizability of the surrounding dielectric media.

Published in:

Optics & Spectroscopy, 2014, v. 116, n. 6, p. 926, doi. 10.1134/S0030400X1406006X

By:

Dzhagarov, B.;
Jarnikova, E.;
Parkhats, M.;
Stasheuski, A.

Publication type:

Article

Spectral characteristics and molecular polarizabilities of ground and excited electronic states of thin tetraphenylporphyrin films.

Published in:

Optics & Spectroscopy, 2014, v. 116, n. 1, p. 105, doi. 10.1134/S0030400X13120047

By:

Blinov, L.;
Lazarev, V.;
Yudin, S.

Publication type:

Article

OPTICAL PROPERTIES AND CHEMICAL BONDING OF TiO2-BaO-V2O5 GLASSES.

Published in:

Journal of Chemical Technology & Metallurgy, 2016, v. 51, n. 5, p. 525

By:

Tasheva, Tina;
Dimitrov, Vesselin

Publication type:

Article

Influence of Buton Rock Asphalt on the Physical and Mechanical Properties of Asphalt Binder and Asphalt Mixture.

Published in:

Advances in Materials Science & Engineering, 2018, p. 1, doi. 10.1155/2018/2107512

By:

Li, Yafei;
Chen, Jing;
Yan, Jin;
Guo, Meng

Publication type:

Article

An empirically derived model for further increasing microwave curing rates of epoxy‐amine polymerizations.

Published in:

Journal of Applied Polymer Science, 2021, v. 138, n. 1, p. 1, doi. 10.1002/app.49635

By:

Hubbard, Robert L.;
Tyler, David R.;
Thompson, Brady

Publication type:

Article

The Indirect Excitons Contribution to the Polarizability of a Dielectric Nanoparticle.

Published in:

Semiconductors, 2019, v. 53, n. 16, p. 2045, doi. 10.1134/S1063782619120212

By:

Pokutnyi, S. I.;
Dzyuba, V. P.;
Amosov, A. V.

Publication type:

Article

Synthesis, characterization, and computational exploration of 6-ethoxy-2-aminobenzothiazolium diphenylacetate crystal as an efficient NLO material.

Published in:

Journal of Materials Science: Materials in Electronics, 2023, v. 34, n. 14, p. 1, doi. 10.1007/s10854-023-10528-1

By:

Ramesh, K. S.;
Munusamy, Saravanabhavan;
Muhammad, Shabbir;
Karthikeyan, Mari Sithambaram;
Al-Sehemi, Abdullah G.;
Sekar, M.

Publication type:

Article

A computational characterization of N-heterocyclic carbenes for catalytic and nonlinear optical applications.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2024, v. 79, n. 4, p. 215, doi. 10.1515/znb-2023-0092

By:

Alauddin, Mohammad;
Islam, Mazharul M.

Publication type:

Article

The impact of the electric field on the photoionization cross section, polarizability, and donor impurity binding energy in multilayered spherical quantum dot.

Published in:

Applied Physics A: Materials Science & Processing, 2023, v. 129, n. 3, p. 1, doi. 10.1007/s00339-023-06472-w

By:

Fakkahi, A.;
Jaouane, M.;
Limame, K.;
Sali, A.;
Kirak, M.;
Arraoui, R.;
Ed-Dahmouny, A.;
El-bakkari, K.;
Azmi, H.

Publication type:

Article

Synthesis, Photophysical, Electrochemical, and Non‐linear Optical Properties of Triaryl Pyrazole‐based B‐N Coordinated Boron Compounds.

Published in:

Chemistry - An Asian Journal, 2022, v. 17, n. 13, p. 1, doi. 10.1002/asia.202200291

By:

Mukundam, Vanga;
Sa, Shreenibasa;
Kumari, Anupa;
Teja Ponduru, Tharun;
Das, Ritwick;
Venkatasubbaiah, Krishnan

Publication type:

Article

Construction of micro-branched crosslink fluorinated polyimide with ultra-low dielectric permittivity and enhanced mechanical properties.

Published in:

Express Polymer Letters, 2022, v. 16, n. 2, p. 142, doi. 10.3144/expresspolymlett.2022.12

By:

Wanjing Zhao;
Xianwu Cao;
Jinshu Huang;
Jiangwei Wen;
Yun He;
Junwei Zha;
Li, Robert Kwok Yiu;
Wei Wu

Publication type:

Article

Cocrystal screening of benznidazole based on electronic transition, molecular reactivity, hydrogen bonding, and stability.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06146-1

By:

Paneru, Tirth Raj;
Chaudhary, Manoj Kumar;
Joshi, Bhawani Datt;
Tandon, Poonam

Publication type:

Article

Density functional theory studies on properties of cluster ConMoS (n=1 ~ 5): interatomic interactions, electronic properties, frontier orbitals.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05730-1

By:

Wang, Zhi-yao;
Fang, Zhi-gang;
Liu, Li-e;
Wu, Ting-hui

Publication type:

Article

Distributed functional-group polarizabilities in polypeptides and peptide clusters toward accurate prediction of electro-optical properties of biomacromolecules.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05451-5

By:

Rodrigues, José L.;
Ligorio, Raphael F.;
Krawczuk, Anna;
Diniz, Renata;
Dos Santos, Leonardo H. R.

Publication type:

Article

Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05364-9

By:

Hameed, Shanza;
Gul, Shehla;
Ans, Muhammad;
Bhatti, Ijaz Ahmed;
Ayub, Khurshid;
Iqbal, Javed;
Khera, Rasheed Ahmad

Publication type:

Article

Molecular polarizabilities of some energetic compounds.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 2, p. 1, doi. 10.1007/s00894-020-04540-z

By:

Tan, Bisheng;
Chai, Chuanguo;
Tan, Kaiyuan;
Fan, Guijuan;
Han, Yong;
Li, Ming;
Li, Jingming;
Huang, Hui;
Long, Xinping

Publication type:

Article

Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04619-7

By:

Shehzad, Rao Aqil;
Muhammad, Shabbir;
Iqbal, Javed;
Al-Sehemi, Abdullah G.;
Yaseen, Muhammad;
Aloui, Zouhaier;
Khalid, Muhammad

Publication type:

Article

A general model for the solubilities of gases in liquids.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04505-2

By:

Murray, Jane S.;
Seybold, Paul G.;
Battino, Rubin;
Politzer, Peter

Publication type:

Article

Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04430-4

By:

Hachim, Mouhi Eddine;
Sadik, Karima;
Byadi, Said;
Aboulmouhajir, Aziz

Publication type:

Article

A model of atomic compressibility and its application in QSAR domain for toxicological property prediction.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4199-9

By:

Tandon, Hiteshi;
Chakraborty, Tanmoy;
Suhag, Vandana

Publication type:

Article

Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4157-6

By:

Talib, Shamraiz Hussain;
Hussain, Sajjad;
Muhammad, Shabbir;
Baskaran, Sambath;
Iqbal, Javed;
Ayub, Khurshid

Publication type:

Article

In-silico analysis of substituent effect on the static first order hyperpolarizability of electron donating mono substituted Chalcone derivatives.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 6, p. 1, doi. 10.1007/s00894-018-3650-7

By:

Nair, Lakshmi C. S.;
Balachandran, S.;
Arul Dhas, D.;
Hubert Joe, I.

Publication type:

Article

Theoretical calculation of polarizability isotope effects.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3236-9

By:

Moncada, Félix;
Flores-Moreno, Roberto;
Reyes, Andrés

Publication type:

Article

Selective Novel Metal‐Coordinated Biomedical Agents Encompassing Tetradentate Salen Ligand: Structural Elucidation, DFT Calculation, Cytotoxic, and Antioxidant Activities Supported by Molecular Docking Approach.

Published in:

Applied Organometallic Chemistry, 2025, v. 39, n. 2, p. 1, doi. 10.1002/aoc.7991

By:

Al‐Ghamdi, Khalaf;
Alharas, Mona M. A.;
Abdel‐Latif, Samir A.;
Alhashmialameer, Dalal;
Al‐Farraj, Eida S.;
Almalki, Manal A.;
El‐Khatib, Rafat M.;
Abu‐Dief, Ahmed M.

Publication type:

Article

Design, synthesize, physicochemical characterization, nonlinear optical properties structural elucidation, biomedical studies, and DNA interaction of some new mixed ligand complexes incorporating 4,6‐dimethylpyrimidine derivative and imidazole ligand

Published in:

Applied Organometallic Chemistry, 2024, v. 38, n. 6, p. 1, doi. 10.1002/aoc.7463

By:

Abu‐Dief, Ahmed M.;
El‐Khatib, Rafat M.;
El‐Dabea, Tarek;
Abdel‐Latif, Samir A.;
Barnawi, Ibrahim Omar;
Aljohani, Faizah S.;
Al‐Ghamdi, Khalaf;
El‐Remaily, Mahmoud Abd El Aleem Ali Ali

Publication type:

Article

Progress on the synthesis and catalytic and anti-migration properties of ferrocene-based burning rate catalysts.

Published in:

Applied Organometallic Chemistry, 2016, v. 30, n. 9, p. 796, doi. 10.1002/aoc.3502

By:

Zhou, Weidong;
Wang, Li;
Yu, Haojie;
Tong, Rongbai;
Chen, Qing;
Wang, Junhua;
Yang, Xianpeng;
Zain ‐ ul ‐ Abdin;
Saleem, Muhammad

Publication type:

Article

Synthesis, Structural, Spectroscopic, Topological, NLO and Docking Analysis on 4-Ethoxy-3-Methoxy Benzaldehyde: experimental and Theoretical Approach.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 6, p. 3860, doi. 10.1080/10406638.2023.2240936

By:

M, Jini Pramila;
Arul Dhas, D.;
Joe, I. Hubert;
S, Balachandran

Publication type:

Article

Spectral Characteristics, DFT Exploration, Electronic Properties, Molecular Docking and Biological Activity of 2E-1-(3-Bromothiophene-2-yl)-3-(1, 3-Benzodioxol-5-yl)Prop-2-en-1-One Molecule.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 8, p. 6934, doi. 10.1080/10406638.2022.2127802

By:

Anitha, K.;
Nataraj, A.;
Narayana, Badiadka;
Karthick, T.

Publication type:

Article

Synthesis, Single-Crystal XRD, Spectral and Computational Analysis of 2-(3,4-Dimethoxyphenyl)-1H-Phenanthro[9,10-d] Imidazole as Electron-Transport and NLO Material.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 6, p. 4924, doi. 10.1080/10406638.2022.2096650

By:

Solo, Peter;
Arockia doss, M.

Publication type:

Article

Development of Defect-Rich WO 3-x /TiO 2 Heterojunction Toward Dual-Functional Enhancement: Boosting SERS and Photocatalytic Performance.

Published in:

Nanomaterials (2079-4991), 2025, v. 15, n. 7, p. 521, doi. 10.3390/nano15070521

By:

He, Xunfei;
Gong, Yinyan;
Niu, Lengyuan;
Li, Can

Publication type:

Article