5d orbital induced room temperature quantum anomalous Hall effect in TbCl.
- Published in:
- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01732-0
- By:
- Publication type:
- Article
Works matching DE "ATOMIC orbitals"
Results: 938
1
2
Boosting Initial Coulombic Efficiency in Li‐Rich Mn‐based Cathodes by Tuning Orbital Hybridization.
- Published in:
- Angewandte Chemie, 2025, v. 137, n. 28, p. 1, doi. 10.1002/ange.202501777
- By:
- Publication type:
- Article
3
Theoretical Calculation of the Electronic Structure of the Cluster.
- Published in:
- Journal of Structural Chemistry, 2025, v. 66, n. 6, p. 1296, doi. 10.1134/S0022476625060149
- By:
- Publication type:
- Article
4
The Coordination of Lanthanide Atoms with Stone–Wales Defects on Graphene: A Cluster DFT Analysis Using ECP Pseudopotentials.
- Published in:
- Surfaces (2571-9637), 2025, v. 8, n. 2, p. 32, doi. 10.3390/surfaces8020032
- By:
- Publication type:
- Article
5
Non-equilibrium Green’s function method for modeling quantum electron transport in nano-scale devices with anisotropic multiband structure.
- Published in:
- Journal of Materials Science: Materials in Electronics, 2008, v. 19, n. 2, p. 107, doi. 10.1007/s10854-007-9336-z
- By:
- Publication type:
- Article
6
Why do prima facie intuitive theories work in organic chemistry?
- Published in:
- Foundations of Chemistry, 2023, v. 25, n. 3, p. 359, doi. 10.1007/s10698-023-09470-1
- By:
- Publication type:
- Article
7
Response to Geoffrey Neuss on how to teach the 4s and 3d orbital conundrum.
- Published in:
- Foundations of Chemistry, 2021, v. 23, n. 2, p. 247, doi. 10.1007/s10698-021-09395-7
- By:
- Publication type:
- Article
8
Charles S. McCaw: Orbitals with applications in atomic spectra, 2nd edition: World Scientific Press, Singapore, 2020.
- Published in:
- 2021
- By:
- Publication type:
- Book Review
9
Wave-mechanical model for chemistry.
- Published in:
- Foundations of Chemistry, 2015, v. 17, n. 3, p. 247, doi. 10.1007/s10698-015-9225-0
- By:
- Publication type:
- Article
10
Using logic to define the Aufbau-Hund-Pauli relation: a guide to teaching orbitals as a single, natural, unfragmented rule-set.
- Published in:
- Foundations of Chemistry, 2014, v. 16, n. 2, p. 93, doi. 10.1007/s10698-012-9176-7
- By:
- Publication type:
- Article
11
Electric Dipole Polarizability Calculation for Periodic and Non‐Periodic Systems using Atomic‐Orbitals‐based Linear Response Theory.
- Published in:
- Helvetica Chimica Acta, 2025, v. 108, n. 5, p. 1, doi. 10.1002/hlca.202400130
- By:
- Publication type:
- Article
12
Ganna (Anya) Gryn'ova.
- Published in:
- Helvetica Chimica Acta, 2023, v. 106, n. 8, p. 1, doi. 10.1002/hlca.202300093
- Publication type:
- Article
13
Two-area power system stability analysis by frequency controller with UPFC synchronization and energy storage systems by optimization approach.
- Published in:
- International Review of Applied Sciences & Engineering, 2023, v. 14, n. 2, p. 270, doi. 10.1556/1848.2022.00538
- By:
- Publication type:
- Article
14
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:
- Publication type:
- Article
15
Enhanced CDW Transitions in Nb3X4 (X = S, Se, Te): Intercalation and Surface Effects.
- Published in:
- Ferroelectrics, 2004, v. 305, n. 1, p. 89, doi. 10.1080/00150190490462469
- By:
- Publication type:
- Article
16
Robert Rosen's Anticipatory Systems Theory: The Science of Life and Mind.
- Published in:
- Mathematics (2227-7390), 2022, v. 10, n. 22, p. 4172, doi. 10.3390/math10224172
- By:
- Publication type:
- Article
17
Boosting Atomic Orbit Search Using Dynamic-Based Learning for Feature Selection.
- Published in:
- Mathematics (2227-7390), 2021, v. 9, n. 21, p. 2786, doi. 10.3390/math9212786
- By:
- Publication type:
- Article
18
First Principle Investigation of Electronic, Transport, and Bulk Properties of Zinc-Blende Magnesium Sulfide.
- Published in:
- Electronics (2079-9292), 2020, v. 9, n. 11, p. 1791, doi. 10.3390/electronics9111791
- By:
- Publication type:
- Article
19
Efficient Evaluation of Molecular Electrostatic Potential in Large Systems.
- Published in:
- Computation, 2019, v. 7, n. 4, p. 64, doi. 10.3390/computation7040064
- By:
- Publication type:
- Article
20
Theoretical investigation of the conformational preference and spectroscopic analysis of cinnamoyl chloride and cinnamide.
- Published in:
- Kuwait Journal of Science, 2024, v. 51, n. 3, p. 1, doi. 10.1016/j.kjs.2024.100232
- By:
- Publication type:
- Article
21
Bonding, Aromaticity and Isomerization of Furfuraldehyde through Off‐Nucleus Isotropic Magnetic Shielding.
- Published in:
- ChemistryOpen, 2021, v. 10, n. 10, p. 976, doi. 10.1002/open.202100202
- Publication type:
- Article
22
Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources.
- Published in:
- ChemistryOpen, 2016, v. 5, n. 2, p. 94, doi. 10.1002/open.201500192
- By:
- Publication type:
- Article
23
An optimisation approach for mechanical and durability properties of hybrid fibre-reinforced concrete using steel and sisal fibres.
- Published in:
- European Journal of Environmental & Civil Engineering, 2024, v. 28, n. 5, p. 993, doi. 10.1080/19648189.2023.2238223
- By:
- Publication type:
- Article
24
Quantum-chemical Simulation of Divacancy Defects on C(100)-(2×1) Diamond Surface.
- Published in:
- Journal of Nano- & Electronic Physics, 2019, v. 11, n. 3, p. 1, doi. 10.21272/jnep.11(3).03001
- By:
- Publication type:
- Article
25
Fe-doped SnO<sub>2</sub>: A Quantum-chemical Approach.
- Published in:
- Journal of Nano- & Electronic Physics, 2015, v. 7, n. 2, p. 02032-1
- By:
- Publication type:
- Article
26
One-range Addition Theorems for Complete Sets of Modified Exponential Type Orbitals and Noninteger n Slater Functions in Standard Convention.
- Published in:
- Journal of the Chinese Chemical Society, 2014, v. 61, n. 4, p. 477, doi. 10.1002/jccs.201300369
- By:
- Publication type:
- Article
27
Role of correlation and spin-orbit coupling in LuB4: a first principles study.
- Published in:
- European Physical Journal B: Condensed Matter, 2025, v. 98, n. 2, p. 1, doi. 10.1140/epjb/s10051-025-00878-6
- By:
- Publication type:
- Article
28
Three strongly correlated charged bosons in a one-dimensional harmonic trap: natural orbital occupancies.
- Published in:
- European Physical Journal B: Condensed Matter, 2012, v. 85, n. 6, p. 1, doi. 10.1140/epjb/e2012-30066-6
- By:
- Publication type:
- Article
29
Transport properties of orbitally hybridized organic semiconductors.
- Published in:
- European Physical Journal B: Condensed Matter, 2011, v. 83, n. 2, p. 173, doi. 10.1140/epjb/e2011-20253-4
- By:
- Publication type:
- Article
30
Study of lattice dynamics in the CuIrS system.
- Published in:
- European Physical Journal B: Condensed Matter, 2010, v. 77, n. 1, p. 83, doi. 10.1140/epjb/e2010-00256-5
- By:
- Publication type:
- Article
31
Room-temperature phosphorescence and anomalous piezochromism in molecular crystals enabled by iodine atomic orbital sharing.
- Published in:
- Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-58864-6
- By:
- Publication type:
- Article
32
Carbon Nanoforms for Photovoltaics: Myth or Reality?
- Published in:
- Advanced Energy Materials, 2017, v. 7, n. 10, p. n/a, doi. 10.1002/aenm.201601102
- By:
- Publication type:
- Article
33
Ab-Initio Determination of Pressure-Dependent Electronic and Optical Properties of Lead Sulfide for Energy Applications.
- Published in:
- Advanced Energy Materials, 2015, v. 5, n. 23, p. 327
- By:
- Publication type:
- Article
34
Neon behind the signs.
- Published in:
- Nature Chemistry, 2013, v. 5, n. 5, p. 438, doi. 10.1038/nchem.1631
- By:
- Publication type:
- Article
35
Cluster chemistry: Filling in the blanks.
- Published in:
- Nature Chemistry, 2012, v. 4, n. 9, p. 690, doi. 10.1038/nchem.1446
- By:
- Publication type:
- Article
36
Charge transfer to solvent identified using dark channel fluorescence-yield L-edge spectroscopy.
- Published in:
- Nature Chemistry, 2010, v. 2, n. 10, p. 853, doi. 10.1038/nchem.768
- By:
- Publication type:
- Article
37
Magnetic materials: A striking transition.
- Published in:
- Nature Chemistry, 2009, v. 1, n. 5, p. 351, doi. 10.1038/nchem.308
- By:
- Publication type:
- Article
38
Theoretical chemistry: Magnetic superatoms.
- Published in:
- Nature Chemistry, 2009, v. 1, n. 4, p. 260, doi. 10.1038/nchem.263
- By:
- Publication type:
- Article
39
The influence of changes in orbital parameters over South American climate using the CPTEC AGCM: simulation of climate during the mid Holocene.
- Published in:
- Holocene, 2008, v. 18, n. 4, p. 501, doi. 10.1177/0959683608089205
- By:
- Publication type:
- Article
40
A Comparison of Metaheuristic Algorithms for Structural Optimization: Performance and Efficiency Analysis.
- Published in:
- Advances in Civil Engineering, 2024, v. 2024, p. 1, doi. 10.1155/2024/2054173
- By:
- Publication type:
- Article
41
Modified Slater exchange potential with correct uniform electron gas limit.
- Published in:
- Canadian Journal of Chemistry, 2015, v. 93, n. 1, p. 91, doi. 10.1139/cjc-2014-0250
- By:
- Publication type:
- Article
42
An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory.
- Published in:
- Canadian Journal of Chemistry, 2011, v. 89, n. 9, p. 1150, doi. 10.1139/v11-050
- By:
- Publication type:
- Article
43
The Dewar–Chatt–Duncanson model reversed — Bonding analysis of group-10 complexes [(PMe<sub>3</sub>)<sub>2</sub>M–EX<sub>3</sub>] (M = Ni, Pd, Pt; E = B, Al, Ga, In, Tl; X = H, F, Cl, Br, I).
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1470, doi. 10.1139/V09-099
- By:
- Publication type:
- Article
44
The nuclear quadrupole moment of <sup>69</sup>Ga and <sup>115</sup>In<sup>1</sup>.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 802, doi. 10.1139/V09-017
- By:
- Publication type:
- Article
45
Bonding analysis for sterically uncongested simple aurocarbons C<sub>n</sub>Au<sub>m</sub><sup>1</sup>.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 7, p. 798, doi. 10.1139/V09-013
- By:
- Publication type:
- Article
46
Acrylonitrile (AN)–Cu[sub 9] (100) interfaces: Electron distribution and nature of bonded interactions.
- Published in:
- Canadian Journal of Chemistry, 2003, v. 81, n. 6, p. 542, doi. 10.1139/v03-043
- By:
- Publication type:
- Article
47
Direct-space analysis of the electronic structure of the YBa[sub 2] Cu[sub 3] O[sub 6] and YBa[sub 2] Cu[sub 3] O[sub 7] crystals.
- Published in:
- Canadian Journal of Chemistry, 2002, v. 80, n. 3, p. 235, doi. 10.1139/v02-014
- By:
- Publication type:
- Article
48
Extension of Frozen-orbital Analysis to the Tamm--Dancoff Approximation to Time-dependent Density Functional Theory.
- Published in:
- Chemistry Letters, 2009, v. 38, n. 6, p. 7, doi. 10.1246/cl.2009.528
- By:
- Publication type:
- Article
49
Dramatic Effects of d-Electron Configurations on Vibrational Circular Dichroism Spectra of Tris(acetylacetonato)metal(III).
- Published in:
- Chemistry Letters, 2006, v. 35, n. 4, p. 8, doi. 10.1246/cl.2006.364
- By:
- Publication type:
- Article
50
Energy Structure and Photocatalytic Activity of Niobates and Tantalates Containing Sn(II) with a 5s² Electron Configuration.
- Published in:
- Chemistry Letters, 2004, v. 33, n. 1, p. 28, doi. 10.1246/cl.2004.28
- By:
- Publication type:
- Article