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ab initio

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Bibliographies

43

1 Ab initio structure of the active site of phosphotriesterase.

2 theory-guided materials design of multi-phase ti-nb alloys with bone-matching elastic properties

3 estudio de cromóforos orgánicos con propiedades ópticas no lineales

4 computational and spectral investigation of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde

5 Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods

6 Electronic structure and optical properties of TaNO: An ab initio study.

7 Elastic, electronic, chemical bonding and thermodynamic properties of the ternary nitride CaTiN: Ab initio predictions.

8 Theoretical investigation of electron transport properties in organic functional isomers - Ab initio study

9 Control of Functionalities in GO: Effect of Bronsted Acids as Supported by Ab Initio Simulations and Experiments.

10 The mechanism of addition to a CN triple bond. An ab initio study of the first stages of the stephen, gatterman and Houben-Hoesch reactions

11 The mechanism of addition to a CN triple bond. An ab initio study of the first stages of the Stephen, Gatterman and Houben-Hoesch reactions

12 Ab initio study of hydrogen storage in TiFe intermetallic

13 Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics

14 Ab initio study of mechanism of forming a Si-heterocyclic spiro-Sn-heterocyclic ring compound by cycloaddition reaction of Me<inf>2</inf>Si=Sn: and ethene

15 Ab Initio Study of Mechanism of Forming a Si-heterocyclic Spiro-Sn-heterocyclic Ring Compound by Cycloaddition Reaction of Cl<inf>2</inf>Si=Sn: And ethylene<sup>①</sup>

16 Studying the Urtica dioica leaves extract inhibition effect on the mild steel corrosion in 1 M HCl solution: Complementary experimental, ab initio quantum mechanics, Monte Carlo and molecular dynamics studies

17 Ab initio study for adsorption and desorption behavior at step edges of GaN(0001) surface

18 Cesium immobilization by K-struvite crystal in aqueous solution: Ab initio calculations and experiments.

19 Ab Initio Calculations of the Molecular Structures and the Electronic Properties of Phospha-Alkynes R—C≡P (R = H, CH3, NH2, OH, F and Cl)

20 Gravitational wave signatures of ab initio two-dimensional core collapse supernova explosion models for 12-25 M stars GRAVITATIONAL WAVE SIGNATURES of KONSTANTIN N. YAKUNIN et al.

21 QUANTUM CHEMICAL MASS SPECTROMETRY: AB INITIO STUDY OF b -ION FORMATION MECHANISMS FOR THE SINGLY PROTONATED GLN-HIS-SER TRIPEPTIDE.

22 Ab Initio Extended Hartree-Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms

23 Strength of tensor forces from neutron drops in ab initio relativistic Brueckner-Hartree-Fock theory

24 Computational thermochemical study of enthalpies of formation of B-alkylthiophenes using ab initio and DFT calculations

25 AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Zn<sup>2+</sup>, Cd<sup>2+</sup>, AND Hg<sup>2+</sup>

26 Determination of the pKa for caffeic acid in mixed solvent using the net analyte signal method and ab initio theory

27 Ultrafast Modification of Hubbard U in a Strongly Correlated Material: Ab initio High-Harmonic Generation in NiO.

28 Ab initio thermodynamics studies on the phase stability of PtO<inf>2</inf> under ambient and high-pressure conditions

29 Protonation states of central amino acids in a zinc metalloprotease complexed with inhibitor: Molecular mechanics optimizations and ab initio molecular orbital calculations.

30 ab initio identified design principles of solid-solution strengthening in al

31 acidity of hoch, hscn, hnco, hncs: a treatment from the viewpoint of ab initio approach

32 elastic properties of casio3 perovskite from ab initio molecular dynamics

33 ab initio prediction of transcription factor targets using structural knowledge.

34 ab initio studies on complexes formed by melamine and cyclotrione

35 studi ab initio grafit batubara sebagai materi penyimpan hidrogen

36 ab initio approach to the non-perturbative scalar yukawa model

37 <b>an ab initio study of hydrotreating of thiirene and thiirane on mos<sub>3</sub>h<sub>3</sub><sup>+</sup> catalytic site</b>

38 <b>the ab initio study of the catalytic hydrogenation of the oxirene</b>

39 electronic structure and excited-state properties of co<sub>2</sub>tisn and co<sub>2</sub>zrsn from ab initio calculations

40 energy partitioning on intermolecular interactions: ab initio monte carlo study of water dimer

41 in search of the reason for the breathing effect of mil53 metal-organic framework: an ab initio multiconfigurational study

42 Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms

43 Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials