Works matching DE "ATOMIC orbitals"

Results: 893

Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert‐Space?

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202401282

By:

Grèbol‐Tomàs, Joan;
Matito, Eduard;
Salvador, Pedro

Publication type:

Article

The s‐p Nonhybrid Nature Causes Adaptive Superatomic States of Bismuth Clusters.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 51, p. 1, doi. 10.1002/chem.202300167

By:

Geng, Lijun;
Du, Qiuying;
Li, Mengxu;
Yin, Baoqi;
Luo, Zhixun;
Zhao, Jijun

Publication type:

Article

Effective participation of wind turbines in frequency control of a two-area power system using coot optimization.

Published in:

Protection & Control of Modern Power Systems, 2023, v. 8, n. 1, p. 1, doi. 10.1186/s41601-023-00289-8

By:

El-Bahay, Mahmoud Hussain;
Lotfy, Mohammed Elsayed;
El-Hameed, Mohamed A.

Publication type:

Article

Empirical DFT Model to Predict Triplet Quantum Yield Through Singlet Oxygen Yields.

Published in:

ChemPhotoChem, 2022, v. 6, n. 3, p. 1, doi. 10.1002/cptc.202100205

By:

Steinkamp, Bret A.;
Lutkus, Luke V.;
Lewis, Rob;
McCormick, Theresa M.

Publication type:

Article

Fine Tuning of the HOMO–LUMO Gap of 6‐(Thiophen‐2‐yl) indolizino[3,2‐c]quinolines and their Self‐Assembly to Form Fluorescent Organic Nanoparticles: Rational Design and Theoretical Calculations.

Published in:

ChemPhotoChem, 2021, v. 5, n. 1, p. 58, doi. 10.1002/cptc.202000099

By:

Park, Jaehyun;
Lee, Ji Hye;
Lim, Bumhee;
Lee, Na Keum;
Sim, Gyuseok;
Ryu, Seol;
Kim, Ikyon;
Hwang, Hyonseok;
Lee, Jeeyeon

Publication type:

Article

Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 739, doi. 10.1002/cptc.201900161

By:

Stetina, Torin F.;
Sun, Shichao;
Williams‐Young, David B.;
Li, Xiaosong

Publication type:

Article

Electronic Structure of Surfaces in GeSe Layered Semiconductor.

Published in:

Turkish Journal of Physics, 2007, v. 31, n. 2, p. 77

By:

Jahangirli, Z. A.;
Zarbaliyev, M. Z.

Publication type:

Article

Cup-shaped E , E -stilbenophane: synthesis, crystal structure and supramolecular chemistry.

Published in:

Supramolecular Chemistry, 2012, v. 24, n. 9, p. 653, doi. 10.1080/10610278.2012.678359

By:

Darabi, HosseinReza;
Darestani Farahani, Abbas;
Hashemi Karouei, Mohammad;
Aghapoor, Kioumars;
Firouzi, Rohoullah;
Herges, Rainer;
Mohebbi, AliReza;
Näther, Christian

Publication type:

Article

Quantum-chemical study of organoxenon molecules Xe(CF3)2 and FXeCF3.

Published in:

Russian Journal of Organic Chemistry, 2004, v. 40, n. 12, p. 1757, doi. 10.1007/s11178-005-0094-1

By:

Semenov, S.;
Sigolaev, Yu.

Publication type:

Article

13C-13C Spin-Spin Coupling Constants in Structural Studies: XXXIV. Nonempirical Calculations: Small Heterocycles.

Published in:

Russian Journal of Organic Chemistry, 2003, v. 39, n. 11, p. 1618, doi. 10.1023/B:RUJO.0000013137.36900.82

By:

Krivdin, L. B.;
Kuznetsova, T. A.

Publication type:

Article

Quantum-Chemical Study of Methyl Phenyl Sulfide.

Published in:

Russian Journal of Organic Chemistry, 2003, v. 39, n. 10, p. 1412, doi. 10.1023/B:RUJO.0000010555.09779.56

By:

Frolov, Yu. L.;
Vashchenko, A. V.

Publication type:

Article

The Bond Nature in the AsCl3–POCl3 System According to ab initio Calculation Data.

Published in:

Russian Journal of General Chemistry, 2021, v. 91, n. 12, p. 2380, doi. 10.1134/S1070363221120045

By:

Feshin, V. P.;
Feshina, E. V.

Publication type:

Article

Nature of coordination bond in silatranes and its formation dynamics according to the ab initio calculations.

Published in:

Russian Journal of General Chemistry, 2014, v. 84, n. 1, p. 70, doi. 10.1134/S1070363214010101

By:

Feshin, V.;
Feshina, E.

Publication type:

Article

Synthesis of the europium organic phosphate and phosphoramide complexes.

Published in:

Russian Journal of General Chemistry, 2012, v. 82, n. 10, p. 1654, doi. 10.1134/S1070363212100040

By:

Zdravkov, A.;
Aleksandrova, E.;
Aseev, V.;
Khimich, N.

Publication type:

Article

Formation of frontier orbitals and the nature of electron transitions in dication-polyenes, analogs of cyanine dyes.

Published in:

Russian Journal of General Chemistry, 2009, v. 79, n. 11, p. 2393, doi. 10.1134/S1070363209110188

By:

Mel'nik, A. D.;
Kachkovskii, A. D.;
Kudinova, M. A.;
Tolmachev, A. I.

Publication type:

Article

An ab initio study of atomic interactions in monosubstituted benzenes.

Published in:

Russian Journal of General Chemistry, 2006, v. 76, n. 11, p. 1769, doi. 10.1134/S107036320611017X

By:

Feshin, V.;
Feshina, E.

Publication type:

Article

A Decisive Role of Si and Ge Energy Levels in the Process of Pore Formation during Electrochemical Etching in Hydrofluoric Acid Solutions.

Published in:

Doklady Chemistry, 2020, v. 495, n. 1, p. 178, doi. 10.1134/S001250082011004X

By:

Khort, A. M.;
Yakovenko, A. G.;
Dementeva, A. A.;
Syrov, Yu. V.;
Sigov, A. S.

Publication type:

Article

Structure of endohedral clusters AuM.

Published in:

Doklady Chemistry, 2015, v. 462, n. 1, p. 115, doi. 10.1134/S0012500815050031

By:

Yarzhemsky, V.;
Izotov, A.;
Kazaryan, M.;
D'yakov, Yu.

Publication type:

Article

Nb12+—niobespherene: a full-metal hollow-cage cluster with superatomic stability and resistance to CO attack.

Published in:

National Science Review, 2023, v. 10, n. 3, p. 1, doi. 10.1093/nsr/nwac197

By:

Huang, Benben;
Zhang, Hanyu;
Gan, Wen;
Yang, Mengzhou;
Luo, Zhixun;
Yao, Jiannian

Publication type:

Article

Unprecedented strong and reversible atomic orbital hybridization enables a highly stable Li–S battery.

Published in:

National Science Review, 2022, v. 9, n. 7, p. 1, doi. 10.1093/nsr/nwac078

By:

Yan, Min;
Dong, Wenda;
Liu, Fu;
Chen, Lihua;
Hasan, Tawfique;
Li, Yu;
Su, Bao-Lian

Publication type:

Article

A chemical perspective on high pressure crystal structures and properties.

Published in:

National Science Review, 2020, v. 7, n. 1, p. 149, doi. 10.1093/nsr/nwz144

By:

Tse, John S

Publication type:

Article

REVEALING PRE-SERVICE CHEMISTRY TEACHERS' CONCEPTIONS OF HYDROGEN ATOMIC ORBITALS USING OPEN-ENDED TESTS: A CASE STUDY IN INDONESIA.

Published in:

Periódico Tchê Química, 2019, v. 16, n. 32, p. 250, doi. 10.52571/ptq.v16.n32.2019.268_periodico32_pgs_250_256.pdf

By:

Fauzi SYAMSURI, M. Mahfudz;
FADIAWATI, Noor

Publication type:

Article

UTILIZANDO PLOTAGEM DE EQUAÇAO BASEADA EM ANDROID COMO FERRAMENTAS PARA O ENSINO E APRENDIZAGEM DE ORBITAIS ATÔMICOS.

Published in:

Periódico Tchê Química, 2018, v. 15, n. 30, p. 397

By:

TANIA, Lisa;
SAPUTRA, Andrian

Publication type:

Article

Influence of Vacancy Defects on the Interfacial Structural and Optoelectronic Properties of ZnO/ZnS Heterostructures for Photocatalysis.

Published in:

Catalysts (2073-4344), 2023, v. 13, n. 8, p. 1199, doi. 10.3390/catal13081199

By:

Hussain, Sajjad;
Guo, Lingju;
He, Tao

Publication type:

Article

Spectroscopic, computational DFT, in vitro, and molecular docking investigations of newly isolated 2, 3, 9, and 10-tetrahydroacridin-3-one from the methanolic extract of nilavembu kudineer chooranam.

Published in:

Research on Chemical Intermediates, 2023, v. 49, n. 6, p. 2669, doi. 10.1007/s11164-022-04906-3

By:

Kamalarajan, P.;
Irshad Ahamed, J.;
Priya, R.;
Valan, M. F.

Publication type:

Article

Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory.

Published in:

Nature Communications, 2023, v. 14, p. 1, doi. 10.1038/s41467-022-35694-4

By:

Han, Ruocheng;
Mattiat, Johann;
Luber, Sandra

Publication type:

Article

Improved bounds on Lorentz violation from composite pulse Ramsey spectroscopy in a trapped ion.

Published in:

Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-34818-0

By:

Dreissen, Laura S.;
Yeh, Chih-Han;
Fürst, Henning A.;
Grensemann, Kai C.;
Mehlstäubler, Tanja E.

Publication type:

Article

SYNTHESIS, DFT, SPECTROSCOPIC CHARACTERISATION (FT-IR, FT-RAMAN, NMR AND UV-VISIBLE) AND MOLECULAR DOCKING INVESTIGATION OF 3-(4-BROMOPHENYL)-1-(THIOPHEN-2-YL) PROP-2-EN-1 ONE.

Published in:

Rasayan Journal of Chemistry, 2019, v. 12, n. 4, p. 2149, doi. 10.31788/RJC.2019.1245436

By:

Rajamani, P.;
Sundaraganesan, N.

Publication type:

Article

Hybridization: A Chemical Bonding Nature of Atoms.

Published in:

Chinese Journal of Chemistry, 2017, v. 35, n. 9, p. 1452, doi. 10.1002/cjoc.201700425

By:

Xue, Dongfeng;
Sun, Congting;
Chen, Xiaoyan

Publication type:

Article

Synthesis, Characterization and Theoretical Calculations of a Novel Azo Derivative with In Vitro and In Silico Biological Studies.

Published in:

Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ), 2021, v. 46, n. 6, p. 5567, doi. 10.1007/s13369-020-05104-2

By:

Sezgin, Barış;
Dede, Bülent;
Karabacak Atay, Çiğdem;
Tilki, Tahir

Publication type:

Article

DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione.

Published in:

Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ), 2011, v. 36, n. 4, p. 607, doi. 10.1007/s13369-011-0059-3

By:

Avcı, Davut;
Atalay, Yusuf;
Cömert, Hüseyin;
Dinçer, Muharrem

Publication type:

Article

Synthesis, characterization, antioxidant activities and DFT calculations of 2,4-bis (2-hydroxy-3-methoxy benzaldehyde) diiminotoluene Schiff base.

Published in:

Journal of the Iranian Chemical Society, 2023, v. 20, n. 4, p. 897, doi. 10.1007/s13738-022-02713-6

By:

Abdallah, Ameera Abd Almajeed Madi;
Haffar, Djahida;
Benghanem, Fatiha;
Ghedjati, Samira

Publication type:

Article

Synthesis, molecular structure, DFT calculations and biological activity of acetoxy linearol.

Published in:

Journal of the Iranian Chemical Society, 2020, v. 17, n. 7, p. 1765, doi. 10.1007/s13738-020-01943-w

By:

Özer, Züleyha

Publication type:

Article

Synthesis, characterization, DFT and molecular docking studies for novel 1,5-diphenylpenta-1,4-dien-3-one O-benzyl oximes.

Published in:

Journal of the Iranian Chemical Society, 2019, v. 16, n. 10, p. 2243, doi. 10.1007/s13738-019-01697-0

By:

Erdogan, Taner

Publication type:

Article

Use of One-Range Addition Theorems in Terms of ψα-ETO for ψα-ETO and Coulomb-Yukawa Like Correlated Interaction Potentials with Integer and Noninteger Indices in Evaluation of Multicenter Multielectron Integrals.

Published in:

Journal of the Iranian Chemical Society, 2011, v. 8, n. 3, p. 643, doi. 10.1007/BF03245895

By:

Guseinov, I. I.

Publication type:

Article

Comment on "Fourier transform of hydrogen-type atomic orbitals".

Published in:

Canadian Journal of Physics, 2019, v. 97, n. 12, p. 1349, doi. 10.1139/cjp-2019-0046

By:

Weniger, Ernst Joachim

Publication type:

Article

Fourier transform of hydrogen-type atomic orbitals.

Published in:

Canadian Journal of Physics, 2018, v. 96, n. 7, p. 724, doi. 10.1139/cjp-2017-0728

By:

Yükçü, N.;
Yükçü, S.A.

Publication type:

Article

Local density approximation description of electronic properties of wurtzite cadmium sulfide (w-CdS).

Published in:

Canadian Journal of Physics, 2011, v. 89, n. 3, p. 319, doi. 10.1139/P11-023

By:

Ekuma, E. C.;
Franklin, L.;
Zhao, G. L.;
Wang, J. T.;
Bagayoko, D.

Publication type:

Article

Theoretical calculation of the electronic states with spin–orbit effects of the molecule LiCs.

Published in:

Canadian Journal of Physics, 2009, v. 87, n. 10, p. 1079, doi. 10.1139/P09-070

By:

Elkork, N.;
Houalla, D.;
Korek, M.

Publication type:

Article

Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis.

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 10, p. 8947, doi. 10.3390/ijms24108947

By:

Safronov, Nikita E.;
Kostova, Irena P.;
Palafox, Mauricio Alcolea;
Belskaya, Nataliya P.

Publication type:

Article

Predicting the Electronic Absorption Band Shape of Azobenzene Photoswitches.

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 1, p. 25, doi. 10.3390/ijms24010025

By:

Gelabert, Ricard;
Moreno, Miquel;
Lluch, José M.

Publication type:

Article

The Valence Band Structure of the [Ni(Salen)] Complex: An Ultraviolet, Soft X-ray and Resonant Photoemission Spectroscopy Study.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 11, p. 6207, doi. 10.3390/ijms23116207

By:

Korusenko, Petr M.;
Koroleva, Alexandra V.;
Vereshchagin, Anatoliy A.;
Sivkov, Danil V.;
Petrova, Olga V.;
Levin, Oleg V.;
Vinogradov, Alexander S.

Publication type:

Article

Multi-dimensional wavelets for scalable image decomposition: Orbital wavelets.

Published in:

International Journal of Wavelets, Multiresolution & Information Processing, 2020, v. 18, n. 5, p. N.PAG, doi. 10.1142/S0219691320500381

By:

de Oliveira, H. M.;
Vermehren, V. V.;
Cintra, R. J.

Publication type:

Article

Synthesis of Triangular Tripalladium Cations as Noble-Metal Analogues of the Cyclopropenyl Cation.

Published in:

Angewandte Chemie, 2014, v. 126, n. 7, p. 2018, doi. 10.1002/ange.201310204

By:

Blanchard, Sébastien;
Fensterbank, Louis;
Gontard, Geoffrey;
Lacôte, Emmanuel;
Maestri, Giovanni;
Malacria, Max

Publication type:

Article

Computational analysis of strain-induced electronic and optical properties of Zn3As2.

Published in:

Journal of Materials Science, 2020, v. 55, n. 12, p. 5099, doi. 10.1007/s10853-019-04331-9

By:

Kaur, M.;
Sharma, G.;
Rérat, M.;
Joshi, K. B.

Publication type:

Article

Performance of hybrid functional in linear combination of atomic orbitals scheme in predicting electronic response in spinel ferrites ZnFe2O4 and CdFe2O4.

Published in:

Journal of Materials Science, 2020, v. 55, n. 9, p. 3912, doi. 10.1007/s10853-019-04289-8

By:

Heda, N. L.;
Panwar, Kalpana;
Kumar, Kishor;
Ahuja, B. L.

Publication type:

Article

Structure, bonding, stability, electronic, thermodynamic and thermoelectric properties of six different phases of indium nitride.

Published in:

Journal of Materials Science, 2018, v. 53, n. 11, p. 8302, doi. 10.1007/s10853-018-2176-9

By:

Kumar, Vipin;
Roy, Debesh R.

Publication type:

Article

Investigation on structural, electronic, and magnetic properties of Mn-doped GaN clusters.

Published in:

Journal of Materials Science, 2013, v. 48, n. 24, p. 8552, doi. 10.1007/s10853-013-7674-1

By:

Lu, Pengfei;
Wu, Chengjie;
Li, Yiluan;
Yu, Zhongyuan;
Cao, Huawei;
Wang, Shumin

Publication type:

Article

Pressure-dependent electronic properties of MgO polymorphs: a first-principles study of Compton profiles and autocorrelation functions.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7549, doi. 10.1007/s10853-012-6521-0

By:

Joshi, K.;
Sharma, B.;
Paliwal, U.;
Barbiellini, B.

Publication type:

Article

Calculation of the Energy of the Interelectron Interaction in Molecules in a Basis of Slater Functions.

Published in:

Russian Physics Journal, 2019, v. 61, n. 10, p. 1848, doi. 10.1007/s11182-019-01608-z

By:

Ahmadov, A. I.;
Pashaev, F. G.;
Bairamova, D. B.;
Gasanov, A. G.

Publication type:

Article