Thermodynamic Calculation of the Characteristics of Metal Thermionic Emission.
- Published in:
- High Temperature, 2018, v. 56, n. 4, p. 532, doi. 10.1134/S0018151X18040144
- By:
- Publication type:
- Article
Works matching DE "MULLIKEN population analysis"
Results: 23
1
2
Theoretical Insights into Three Types of Oxidized Starch-Based Adhesives: Chemical Stability, Water Resistance, and Shearing Viscosity from a Molecular Viewpoint.
- Published in:
- Journal of Chemistry, 2016, p. 1, doi. 10.1155/2016/2369739
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- Publication type:
- Article
3
Site preference and alloying effect of Re atoms in the edge dislocation cores in Ni 3 Al.
- Published in:
- Philosophical Magazine Letters, 2015, v. 95, n. 5, p. 253, doi. 10.1080/09500839.2015.1039622
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- Publication type:
- Article
4
Comparative Atomic Charges on Na<sup>+</sup>-( H<sub>2</sub>O) <sub>n</sub> ( n = 1-6) Clusters<sup>#</sup>.
- Published in:
- Bulletin of the Korean Chemical Society, 2015, v. 36, n. 3, p. 827, doi. 10.1002/bkcs.10155
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- Publication type:
- Article
5
Electronic structure, charge transfer character and spectroscopic property of electroluminescent/photoluminescent [ZnL] (HL = 2-(1 H-benzo[ d]imidazol-2-yl)-4-bromophenol) studied by density functional theory.
- Published in:
- Journal of Structural Chemistry, 2015, v. 56, n. 3, p. 406, doi. 10.1134/S0022476615030026
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- Publication type:
- Article
6
of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4- dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations.
- Published in:
- Crystallography Reports, 2017, v. 62, n. 7, p. 1095, doi. 10.1134/S1063774517070306
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- Publication type:
- Article
7
Significance of HOMO and LUMO studies on dye doped glycene lithium sulphate (GLS) crystals for non-linear optical applications.
- Published in:
- Indian Journal of Pure & Applied Physics, 2019, v. 57, n. 3, p. 196
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- Publication type:
- Article
8
DFT investigation on interaction of chlorine with In<sub>2</sub>O<sub>3</sub> nanostructures.
- Published in:
- Canadian Journal of Chemistry, 2015, v. 93, n. 11, p. 1249, doi. 10.1139/cjc-2015-0150
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- Publication type:
- Article
9
A computational investigation of the red and blue shifts in hydrogen bonded systems.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 975, doi. 10.1007/s12039-017-1304-4
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- Publication type:
- Article
10
A first-principles study of chlorine adsorption characteristics on α-CrO nanostructures.
- Published in:
- Journal of Chemical Sciences, 2015, v. 127, n. 10, p. 1785, doi. 10.1007/s12039-015-0940-9
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- Publication type:
- Article
11
Comment on 'Fluorine in Shark Teeth: Its Direct Atomic-Resolution Imaging and Strengthening Function'.
- Published in:
- Angewandte Chemie, 2014, v. 126, n. 22, p. 5606, doi. 10.1002/ange.201402426
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- Publication type:
- Article
12
Structural, electronic, and elastic properties of CuFeS: first-principles study.
- Published in:
- Applied Physics A: Materials Science & Processing, 2015, v. 118, n. 3, p. 1145, doi. 10.1007/s00339-014-8930-1
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- Publication type:
- Article
13
Physical properties of ThCr<sub>2</sub>Si<sub>2</sub>-type Rh-based compounds ARh<sub>2</sub>Ge<sub>2</sub>(A = Ca, Sr, Y and Ba): DFT based first-principles investigation.
- Published in:
- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2018, v. 32, n. 32, p. N.PAG, doi. 10.1142/S0217979218503575
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- Publication type:
- Article
14
Improvement of the self-consistent-charge density-functional-tight-binding theory by a modified Mulliken charge.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2156-1
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- Publication type:
- Article
15
Estimating hydrogen bond energies: comparison of methods.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1520-7
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- Publication type:
- Article
16
Mulliken Occupation as the Indicator of Transition to Superconducting State in SrFe<sub>2</sub>As<sub>2</sub> and BaFe<sub>2</sub>As<sub>2</sub>.
- Published in:
- Acta Physica Polonica: A, 2016, v. 130, n. 2, p. 655, doi. 10.12693/APhysPolA.130.655
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- Publication type:
- Article
17
[Au(CN)2]—Adsorption on a Graphite (0001) Surface: A First Principles Study.
- Published in:
- Minerals (2075-163X), 2018, v. 8, n. 10, p. 425, doi. 10.3390/min8100425
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- Publication type:
- Article
18
Hydrogen Adsorption on Ca-decorated Epoxy-coating Graphene.
- Published in:
- Polymers & Polymer Composites, 2014, v. 22, n. 2, p. 141, doi. 10.1177/096739111402200209
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- Publication type:
- Article
19
The electronic structure and optical properties of Ca<sub>3</sub>(Mn1−xTi<sub>x</sub>)<sub>2</sub>O<sub>7</sub>from first-principle calculations.
- Published in:
- Journal of Advanced Dielectrics, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1142/S2010135X19500073
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- Publication type:
- Article
20
Atomic thermal voltage population distributions.
- Published in:
- 2018
- By:
- Publication type:
- Letter to the Editor
21
Structural, Mechanical and Thermodynamic Properties of Cu<sub>2</sub>CoXS<sub>4</sub> (X = Si, Ge, Sn) Studied by Density Functional Theory.
- Published in:
- Semiconductors, 2018, v. 52, n. 4, p. 414, doi. 10.1134/S1063782618040127
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- Publication type:
- Article
22
Effect of A Site and Oxygen Vacancies on the Structural and Electronic Properties of Lead-Free KTaNbO Crystal.
- Published in:
- Journal of Electronic Materials, 2016, v. 45, n. 7, p. 3726, doi. 10.1007/s11664-016-4477-6
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- Publication type:
- Article
23
Predicted MAX Phase Sc<sub>2</sub>InC: Dynamical Stability, Vibrational and Optical Properties.
- Published in:
- Physica Status Solidi (B), 2018, v. 255, n. 3, p. 1, doi. 10.1002/pssb.201700235
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- Publication type:
- Article