Works matching DE "MOLECULAR polarizability"

Results: 136

Anisotropic Linear and Volumetric Thermal‐Expansion Behaviors of Self‐Standing Polyimide Films Analyzed by Thermomechanical Analysis (TMA) and Optical Interferometry.

Published in:

Macromolecular Chemistry & Physics, 2018, v. 219, n. 3, p. 1, doi. 10.1002/macp.201700354

By:

Ando, Shinji;
Sekiguchi, Kenji;
Mizoroki, Masashi;
Okada, Tomohiro;
Ishige, Ryohei

Publication type:

Article

In Silico Design and Characterization of a New Molecular Electride: Li@Calix[3]Pyrrole.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 38, p. 1, doi. 10.1002/chem.202400448

By:

Saha, Ranajit;
Skjelstad, Bastian Bjerkem;
Pan, Sudip

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

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

Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03098-w

By:

Hussain, Wajid;
Ali, Hafiz Saqib;
Iqbal, Muhammad Shahid;
Bashir, Muhammad Rashid;
Khan, Maroof Ahmad;
Hanif, Muhammad;
Sandali, Yahya;
Irfan, Ahmad;
Li, Hui

Publication type:

Article

A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 11, p. 1, doi. 10.1007/s00214-022-02926-1

By:

Rérat, Michel;
Rayez, Jean-Claude;
Fábián, Balázs;
Devel, Michel;
Picaud, Sylvain

Publication type:

Article

The account of atom-pair dispersion interaction on the stabilization of C–H/π bound phenylacetylene–hydrocarbon complexes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02757-6

By:

Khodia, Saurabh;
Halder, Shouvik;
Sarkar, Saibalendu;
Maity, Surajit

Publication type:

Article

Theoretical study of geometric, optical, nonlinear optical, UV–Vis spectra and phosphorescence properties of iridium(III) complexes based on 5-nitro-2-(2′,4′-difluorophenyl)pyridyl.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2560-9

By:

Boukabene, Mohamed;
Brahim, Houari;
Hadji, Djebar;
Guendouzi, Abdelkrim

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

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

Higgs response and pair condensation energy in superfluid nuclei.

Published in:

Progress of Theoretical & Experimental Physics: PTEP, 2023, v. 2023, n. 8, p. 1, doi. 10.1093/ptep/ptad088

By:

Takahashi, Kengo;
Matsuda, Yusuke;
Matsuo, Masayuki

Publication type:

Article

IR and Raman spectra with Gaussian-09 molecular analysis of some other parameters and vibrational spectra of 5-fluoro-uracil.

Published in:

Research on Chemical Intermediates, 2020, v. 46, n. 5, p. 2457, doi. 10.1007/s11164-020-04101-2

By:

Singh, J. S.

Publication type:

Article

Dynamic construction of refractive index-dependent vibrations using surface plasmon-phonon polaritons.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-43127-z

By:

Zhou, Hong;
Ren, Zhihao;
Li, Dongxiao;
Xu, Cheng;
Mu, Xiaojing;
Lee, Chengkuo

Publication type:

Article

Modelización molecular de las interacciones de 9-aminoacridinas con ácidos nucleicos.

Published in:

Salud Uninorte, 2013, v. 29, n. 3, p. 351

By:

Oyaga, Sandra Cotes;
Valdés, José Cotuá;
Páez, Sigrid Borja;
Márquez, Keylin Hurtado

Publication type:

Article

STARK ABSORPTION STUDY OF PERYLENE DOPED IN A POLY (METHYL METHACRYLATE) POLYMER FILM AT DIFFERENT CONCENTRATIONS.

Published in:

Journal of the Bangladesh Academy of Sciences, 2019, v. 43, n. 2, p. 133, doi. 10.3329/jbas.v43i2.45734

By:

ARA, ANJUE MANE;
AHMED, MOHAMMAD KAWSAR

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 Co<sub>n</sub>MoS (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

Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes.

Published in:

Molecules, 2023, v. 28, n. 17, p. 6283, doi. 10.3390/molecules28176283

By:

Kosar, Naveen;
Kanwal, Saba;
Hamid, Malai Haniti S. A.;
Ayub, Khurshid;
Gilani, Mazhar Amjad;
Imran, Muhammad;
Arshad, Muhammad;
Alkhalifah, Mohammed A.;
Sheikh, Nadeem S.;
Mahmood, Tariq

Publication type:

Article

Nonaqueous Capillary Electrophoretic Separation of Analogs of (24 R)-1,24-Dihydroxyvitamin D 3 Derivative as Predicted by Quantum Chemical Calculations.

Published in:

Molecules, 2023, v. 28, n. 13, p. 5055, doi. 10.3390/molecules28135055

By:

Grodner, Błażej;
Żołek, Teresa;
Kutner, Andrzej

Publication type:

Article

HeH + under Spatial Confinement.

Published in:

Molecules, 2022, v. 27, n. 24, p. 8997, doi. 10.3390/molecules27248997

By:

Chołuj, Marta;
Lipkowski, Paweł;
Bartkowiak, Wojciech

Publication type:

Article

Physical Properties of Molecules and Condensed Materials Governed by Onsite Repulsion, Spin-Orbit Coupling and Polarizability of Their Constituent Atoms.

Published in:

Molecules, 2020, v. 25, n. 4, p. 867, doi. 10.3390/molecules25040867

By:

Maggard, Paul A.;
Cheng, Xiyue;
Deng, Shuiquan;
Whangbo, Myung-Hwan;
McPhee, Derek J.

Publication type:

Article

A QM/MM Derived Polarizable Water Model for Molecular Simulation.

Published in:

Molecules, 2018, v. 23, n. 12, p. 3131, doi. 10.3390/molecules23123131

By:

Visscher, Koen M.;
Swope, William C.;
Geerke, Daan P.

Publication type:

Article

A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability

Published in:

Molecules, 2015, v. 20, n. 10, p. 18279, doi. 10.3390/molecules201018279

By:

Naef, Rudolf

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

DFT-based Study of Electric Field Effect on the Polarizability of Three Ringed Nematic Liquid Crystal Molecules.

Published in:

Makara Journal of Science, 2020, v. 24, n. 4, p. 257, doi. 10.7454/mss.v24i4.1179

By:

Upadhyay, Pranav;
Mishra, Mirtunjai;
Trivedi, Ankur;
Kumar, Jitendra;
Kumar, Asheesh;
Kumar, Devesh

Publication type:

Article

Kinetic, Mechanistic, and Quantum Chemical Study of Osmium(VIII)-Catalyzed Bromination of Paracetamol by Acidic N-Bromosuccinimide (Iodometric Titration).

Published in:

Russian Journal of Organic Chemistry, 2024, v. 60, n. 1, p. 101, doi. 10.1134/S1070428024010147

By:

Srivastava, A.;
Kumar, V.;
Verma, A.;
Devi, P.;
Singh, A.

Publication type:

Article

Synthesis of Pregnane–Cholesterol and Cholesterol–Cholesterol Prodrugs via Ring A–Ring A Connection. Potential Cytotoxic Activity against Cervical Cancer Cell Line HeLa.

Published in:

Russian Journal of Organic Chemistry, 2023, v. 59, n. 10, p. 1797, doi. 10.1134/S1070428023100159

By:

Yadav, P.;
Yadav, N.;
Sethi, A.;
Sarkar, J.;
Singh, R. P.;
Srivastava, S.

Publication type:

Article

Synthesis, Spectroscopic Properties, and Quantum Mechanical Study of 5-Oxo-1-phenyl-4-(piperidin-1-ylmethyl)pyrrolidine-3-carboxylic Acid.

Published in:

Russian Journal of Organic Chemistry, 2020, v. 56, n. 3, p. 476, doi. 10.1134/S1070428020030173

By:

Devi, P.;
Bishnoi, A.;
Fatma, Sh.

Publication type:

Article

5-Methyl-4-[3-(2-oxopyrrolidin-1-yl)propyl]-2,4-dihydro-3H-1,2,4-triazol-3-one: Synthesis, Characterization, and DFT Study.

Published in:

Russian Journal of Organic Chemistry, 2019, v. 55, n. 12, p. 1929, doi. 10.1134/S1070428019120200

By:

Süleymanoğlu, N.;
Ustabaş, R.;
Ünver, Y.;
Alpaslan, Y. B.

Publication type:

Article

Molecular polarizability anisotropy of liquid water revealed by terahertz-induced transient orientation.

Published in:

Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-04481-5

By:

Zalden, Peter;
Liwei Song;
Xiaojun Wu;
Haoyu Huang;
Ahr, Frederike;
Mücke, Oliver D.;
Reichert, Joscha;
Thorwart, Michael;
Mishra, Pankaj Kr.;
Welsch, Ralph;
Santra, Robin;
Kärtner, Franz X.;
Bressler, Christian

Publication type:

Article

Blackbody radiation shift assessment for a lutetium ion clock.

Published in:

Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-04079-x

By:

Arnold, K. J.;
Kaewuam, R.;
Roy, A.;
Tan, T. R.;
Barrett, M. D.

Publication type:

Article

OPTIMIZATION OF LIDAR SYSTEMS MEASUREMENTS FOR DETECTION OF CLEAR AIR TURBULENCE.

Published in:

Studia Universitatis Babes-Bolyai, Geographia, 2019, v. 64, n. 1, p. 81, doi. 10.24193/subbambientum.2019.1.06

By:

ȘTEFĂNIE, Horațiu;
BOTEZAN, Camelia;
AJTAI, Nicolae;
RADOVICI, Andrei;
MEREUȚĂ, Alexandru;
PÂRLOAGĂ, Răzvan;
BELEGANTE, Livio

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

Discussion on growth, emission and piezoelectric properties of zinc guanidinium phosphate single crystal: a potential candidate for transducer and LED applications.

Published in:

Bulletin of Materials Science, 2019, v. 42, n. 6, p. N.PAG, doi. 10.1007/s12034-019-1949-3

By:

Nandhini, S;
Murugakoothan, P

Publication type:

Article

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

Theoretical Study, NBO Analysis, HOMO/LUMO and First Static Hyperpolarizability for the Structural Prediction of New 1X-tri-R-σ3λ3-Phosphacyclohexadienyl Anion Ligands Using DFT Calculations.

Published in:

Journal of Structural Chemistry, 2020, v. 61, n. 2, p. 166, doi. 10.1134/S002247662002002X

By:

Sadi, A.;
Ouamerali, O.

Publication type:

Article

Strategic Development of Dielectric Strength Prediction Protocol for Perfluorocarbon and Nonperfluorocarbon Compounds.

Published in:

Applied Sciences (2076-3417), 2023, v. 13, n. 7, p. 4318, doi. 10.3390/app13074318

By:

Choi, Min Kyu;
Kim, Ki Chul

Publication type:

Article