Computation of temperature and pressure fluctuations in the Coulomb system.
- Published in:
- 2014
- By:
- Publication type:
- Letter
Works matching DE "AB initio quantum chemistry methods"
Results: 518
1
2
An Ab Initio Investigation of the Hydration of Tin(II).
- Published in:
- Liquids (2673-8015), 2022, v. 2, n. 4, p. 465, doi. 10.3390/liquids2040027
- By:
- Publication type:
- Article
3
Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations.
- Published in:
- Liquids (2673-8015), 2022, v. 2, n. 3, p. 243, doi. 10.3390/liquids2030015
- By:
- Publication type:
- Article
4
An Ab Initio Investigation of the Hydration of Lead(II).
- Published in:
- Liquids (2673-8015), 2022, v. 2, n. 1, p. 39, doi. 10.3390/liquids2010004
- By:
- Publication type:
- Article
5
Hydrogen adsorption and storage in boron-substituted and nitrogen-substituted nano-carbon materials decorated with alkaline earth metals.
- Published in:
- International Journal of Energy Research, 2016, v. 40, n. 2, p. 230, doi. 10.1002/er.3457
- By:
- Publication type:
- Article
6
Influences of Epitaxial Strain and Volume on BaTiO 3 : Ab Initio Total Energy Calculation.
- Published in:
- Integrated Ferroelectrics, 2014, v. 155, n. 1, p. 91, doi. 10.1080/10584587.2014.905350
- By:
- Publication type:
- Article
7
Ab Initio Studies on the Structural and Electronic Properties of Bismuth Ferrite Based on Ferroelectric Hexagonal Phase and Paraelectric Orthorhombic Phase.
- Published in:
- Integrated Ferroelectrics, 2014, v. 155, n. 1, p. 134, doi. 10.1080/10584587.2014.905306
- By:
- Publication type:
- Article
8
Modeling Polarized Emission from Black Hole Jets: Application to M87 Core Jet.
- Published in:
- Galaxies (2075-4434), 2017, v. 5, n. 3, p. 54, doi. 10.3390/galaxies5030054
- By:
- Publication type:
- Article
9
Precipitation in a copper matrix modeled by ab initio calculations and atomistic kinetic Monte Carlo simulations.
- Published in:
- Physica Status Solidi (B), 2017, v. 254, n. 4, p. n/a, doi. 10.1002/pssb.201600407
- By:
- Publication type:
- Article
10
Electronic structure of the Heusler compound Fe<sub>2</sub>VAl and its point defects by ab initio calculations.
- Published in:
- Physica Status Solidi (B), 2017, v. 254, n. 2, p. n/a, doi. 10.1002/pssb.201600441
- By:
- Publication type:
- Article
11
First-principles lattice dynamics and Raman scattering in ionic conductor β-Ag<sub>2</sub>S.
- Published in:
- Physica Status Solidi (B), 2016, v. 253, n. 10, p. 2049, doi. 10.1002/pssb.201552784
- By:
- Publication type:
- Article
12
Thermodynamic stability of mixed Pb:Sn methyl-ammonium halide perovskites.
- Published in:
- Physica Status Solidi (B), 2016, v. 253, n. 10, p. 1907, doi. 10.1002/pssb.201600136
- By:
- Publication type:
- Article
13
An ab initio characterization of the electronic structure of LaCo <sub>x</sub>Fe<sub>1- x</sub>O<sub>3</sub> for x ≤ 0.5.
- Published in:
- Physica Status Solidi (B), 2016, v. 253, n. 9, p. 1673, doi. 10.1002/pssb.201600141
- By:
- Publication type:
- Article
14
An ab initio characterization of the electronic structure of LaCo <sub>x</sub>Fe<sub>1- x</sub>O<sub>3</sub> for x ≤ 0.5 (Phys. Status Solidi B 9/2016).
- Published in:
- Physica Status Solidi (B), 2016, v. 253, n. 9, p. 1665, doi. 10.1002/pssb.201670557
- By:
- Publication type:
- Article
15
Bulk quadrupole contribution to second harmonic generation from a microscopic response function.
- Published in:
- Physica Status Solidi (B), 2016, v. 253, n. 2, p. 234, doi. 10.1002/pssb.201552538
- By:
- Publication type:
- Article
16
Interaction of oxygen vacancy and its impact on transmission coefficient in oxygen-deficient titanium dioxide: Ab initio calculations.
- Published in:
- Physica Status Solidi (B), 2015, v. 252, n. 12, p. 2735, doi. 10.1002/pssb.201552360
- By:
- Publication type:
- Article
17
Ab initio-based bulk and surface thermodynamics of InGaN alloys: Investigating the effects of strain and surface polarity.
- Published in:
- Physica Status Solidi (B), 2015, v. 252, n. 5, p. 855, doi. 10.1002/pssb.201451687
- By:
- Publication type:
- Article
18
Ab initio investigations of electron correlation effect and phonon dynamics of orthorhombic uranium.
- Published in:
- Physica Status Solidi (B), 2015, v. 252, n. 3, p. 521, doi. 10.1002/pssb.201451405
- By:
- Publication type:
- Article
19
Ab initio calculations of ideal and defective bismuth telluride nanotubes.
- Published in:
- Physica Status Solidi (B), 2015, v. 252, n. 3, p. 517, doi. 10.1002/pssb.201451097
- By:
- Publication type:
- Article
20
Comparative ab initio calculations of SrTiO<sub>3</sub> and CaTiO<sub>3</sub> polar (111) surfaces.
- Published in:
- Physica Status Solidi (B), 2015, v. 252, n. 3, p. 635, doi. 10.1002/pssb.201248072
- By:
- Publication type:
- Article
21
Confinement effects for the F center in non-stoichiometric BaZrO<sub>3</sub> ultrathin films.
- Published in:
- Physica Status Solidi (B), 2015, v. 252, n. 1, p. 139, doi. 10.1002/pssb.201400116
- By:
- Publication type:
- Article
22
Ab initio study of Tl on Si(111)-(3.
- Published in:
- Physica Status Solidi (B), 2014, v. 251, n. 8, p. 1570, doi. 10.1002/pssb.201451077
- By:
- Publication type:
- Article
23
A genomic approach to the stability, elastic, and electronic properties of the MAX phases.
- Published in:
- Physica Status Solidi (B), 2014, v. 251, n. 8, p. 1480, doi. 10.1002/pssb.201451226
- By:
- Publication type:
- Article
24
Ab initio investigation of a new boron nitride allotrope.
- Published in:
- Physica Status Solidi (B), 2014, v. 251, n. 6, p. 1282, doi. 10.1002/pssb.201350389
- By:
- Publication type:
- Article
25
Shell model results for nuclear β<sup>−</sup>-decay properties of sd-shell nuclei.
- Published in:
- Progress of Theoretical & Experimental Physics: PTEP, 2020, v. 2020, n. 3, p. N.PAG, doi. 10.1093/ptep/ptaa012
- By:
- Publication type:
- Article
26
Synthesis, Characterization and DFT Study of Pyrazole-Carboxamides Compounds.
- Published in:
- Journal of the Chemical Society of Pakistan, 2014, v. 36, n. 1, p. 96
- By:
- Publication type:
- Article
27
Simulated SERS spectra of 4,4′-bipyridine/gold single molecule junction in different conductance states: ab initio molecular dynamics approach.
- Published in:
- Research on Chemical Intermediates, 2014, v. 40, n. 6, p. 2287, doi. 10.1007/s11164-014-1606-9
- By:
- Publication type:
- Article
28
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis.
- Published in:
- Catalysis Letters, 2016, v. 146, n. 3, p. 541, doi. 10.1007/s10562-015-1684-3
- By:
- Publication type:
- Article
29
Excited helium under high pressures in the bulk and in nanobubbles.
- Published in:
- Philosophical Magazine Letters, 2017, v. 97, n. 8, p. 295, doi. 10.1080/09500839.2017.1347724
- By:
- Publication type:
- Article
30
A quantitative structure–activity relationship study on HIV-1 integrase inhibitors using genetic algorithm, artificial neural networks and different statistical methods.
- Published in:
- Arabian Journal of Chemistry, 2016, v. 9, p. S185, doi. 10.1016/j.arabjc.2011.03.006
- By:
- Publication type:
- Article
31
17O NMR parameters of some substituted benzyl ethers components: Ab initio study.
- Published in:
- Arabian Journal of Chemistry, 2016, v. 9, p. S240, doi. 10.1016/j.arabjc.2011.03.014
- By:
- Publication type:
- Article
32
Theoretical study of the pressure dependent rate constants of the thermal decomposition of β-propiolactone.
- Published in:
- Arabian Journal of Chemistry, 2015, v. 8, n. 5, p. 644, doi. 10.1016/j.arabjc.2011.02.007
- By:
- Publication type:
- Article
33
DENFERT version 2: extension of ab initio structural modelling of hydrated biomolecules to the case of small-angle neutron scattering data.
- Published in:
- Journal of Applied Crystallography, 2016, v. 49, n. 2, p. 690, doi. 10.1107/S1600576716003393
- By:
- Publication type:
- Article
34
Solving proteins at non-atomic resolution by direct methods.
- Published in:
- Journal of Applied Crystallography, 2015, v. 48, n. 6, p. 1692, doi. 10.1107/S1600576715016970
- By:
- Publication type:
- Article
35
Building an ab initio solvated DNA model using Euclidean neural networks.
- Published in:
- PLoS ONE, 2024, v. 19, n. 2, p. 1, doi. 10.1371/journal.pone.0297502
- By:
- Publication type:
- Article
36
GRAPHYNE-BASED SINGLE ELECTRON TRANSISTOR: AB INITIO ANALYSIS.
- Published in:
- NANO (1793-2920), 2014, v. 9, n. 3, p. -1, doi. 10.1142/S1793292014500325
- By:
- Publication type:
- Article
37
Influence of nanotube section on carboplatin confinement.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3965-z
- By:
- Publication type:
- Article
38
Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3952-4
- By:
- Publication type:
- Article
39
Ab initio scrutiny of endohedral C<sub>20</sub> fullerenes implanted in between gold electrodes.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3594-y
- By:
- Publication type:
- Article
40
Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-017-3570-y
- By:
- Publication type:
- Article
41
Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and $$ {HO}_2/{O}_2^{-} $$ radicals.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3501-y
- By:
- Publication type:
- Article
42
Evaluating the peptide structure prediction capabilities of a purely ab-initio method.
- Published in:
- PEDS: Protein Engineering, Design & Selection, 2017, v. 30, n. 10, p. 723, doi. 10.1093/protein/gzx052
- By:
- Publication type:
- Article
43
Extracting DNA words based on the sequence features: non-uniform distribution and integrity.
- Published in:
- Theoretical Biology & Medical Modelling, 2016, v. 13, p. 1, doi. 10.1186/s12976-016-0028-3
- By:
- Publication type:
- Article
44
General overview on structure prediction of twilight-zone proteins.
- Published in:
- Theoretical Biology & Medical Modelling, 2015, v. 12, n. 1, p. 1, doi. 10.1186/s12976-015-0014-1
- By:
- Publication type:
- Article
45
Theoretical study on pegylation reaction mechanisms of IFN-α-2a, IFN-α-2b and IFN-β-1a.
- Published in:
- Journal of the Serbian Chemical Society, 2017, v. 82, n. 7/8, p. 841, doi. 10.2298/JSC161126044T
- By:
- Publication type:
- Article
46
Ab initio study of vibronic transitions between X²Π and 1²Σ<sup>+</sup> electronic states of HCP<sup>+</sup>.
- Published in:
- Journal of the Serbian Chemical Society, 2013, v. 78, n. 7, p. 973, doi. 10.2298/JSC121115128S
- By:
- Publication type:
- Article
47
Ab Initio Simulation of Charge Transfer at the Semiconductor Quantum Dot/TiO<sub>2</sub> Interface in Quantum Dot-Sensitized Solar Cells.
- Published in:
- Particle & Particle Systems Characterization, 2015, v. 32, n. 1, p. 80, doi. 10.1002/ppsc.201400111
- By:
- Publication type:
- Article
48
Kinetic analysis of the thermal decomposition of liquid ammonium nitrate based on thermal analysis and detailed reaction simulations.
- Published in:
- Journal of Thermal Analysis & Calorimetry, 2018, v. 134, n. 1, p. 813, doi. 10.1007/s10973-018-7322-8
- By:
- Publication type:
- Article
49
Thermal decompositions of dialkyl peroxides studied by DSC.
- Published in:
- Journal of Thermal Analysis & Calorimetry, 2014, v. 118, n. 1, p. 339, doi. 10.1007/s10973-014-3998-6
- By:
- Publication type:
- Article
50
Searching for the Best Values of NMR Shielding and Spin-Spin Coupling Parameters: CH 4-n F n Series of Molecules as the Example.
- Published in:
- Molecules, 2023, v. 28, n. 3, p. 1499, doi. 10.3390/molecules28031499
- By:
- Publication type:
- Article