Keyword Connections

Density functional theory

Journals

26

1 ACS applied materials & interfaces

2 Scientific reports

3 Heliyon

4 Nanoscale

5 PloS one

6 The Journal of Chemical Physics

7 The Analyst

8 Molecules (Basel, Switzerland)

9 spectrochimica acta part a, molecular and biomolecular spectroscopy

10 Carbohydrate polymers

11 ACS omega

12 acs nano

13 Analytical chemistry

14 journal of molecular modeling

15 Water research

16 Journal of colloid and interface science

17 The Science of the total environment

18 ChemSusChem

19 journal of physics condensed matter : an institute of physics journal

20 journal of molecular graphics & modelling

21 turkish journal of chemistry

22 nanoscale research letters

23 Optics express

24 physical review e

25 Neural regeneration research

26 acta crystallographica section a, foundations and advances

Research Groups

0

No Research Group Connected

Bibliographies

68

1 Electrochemical oxidation of curcuminoids: an experimental and computational investigation

2 High-Performance Two-Dimensional InSe Field-Effect Transistors with Novel Sandwiched Ohmic Contact for Sub-10 nm Nodes: a Theoretical Study.

3 Ambipolar and n/p-type conduction enhancement of two-dimensional materials by surface charge transfer doping.

4 Electrical and Label-Free Quantification of Exosomes with a Reduced Graphene Oxide Field Effect Transistor Biosensor.

5 Study of porphyrin-modified liquid exfoliated graphene field-effect transistors for evaluating DNA methylation degree.

6 Peracetic acid: Structural elucidation for applications in wastewater treatment.

7 Concentration dependent adsorption of aromatic organic compounds by SWCNTs: Quantum-mechanical descriptors for nano-toxicological studies of biomolecules and agrochemicals.

8 Power spectrum of refractive-index fluctuations in turbulent ocean and its effect on optical scintillation.

9 A modified artificial neural network based prediction technique for tropospheric radio refractivity.

10 DFT characterization and design of anthracene-based molecules for improving spectra and charge transfer.

11 An unexpected reactivity during periodate oxidation of chitosan and the affinity of its 2, 3-di-aldehyde toward sulfa drugs.

12 The molecular structure, spectroscopic features and electronic properties of tioxolone under the external electric field.

13 Epitaxial Growth of Flat, Metallic Monolayer Phosphorene on Metal Oxide.

14 Crystallization Mechanism in Spark Plasma Sintered Bulk Metallic Glass Analyzed using Small Angle Neutron Scattering.

15 GaAsBi growth on Ge: anti-phase domains, ordering, and exciton localization.

16 Low Pt-content ternary PtNiCu nanoparticles with hollow interiors and accessible surfaces as enhanced multifunctional electrocatalysts.

17 Effect of B-site cation ordering on high temperature thermoelectric behavior of BaxSr2-xTiFeO6 double perovskites.

18 On the possibility of using X-ray Compton scattering to study magnetoelectrical properties of crystals.

19 An Overview of Self-Consistent Field Calculations Within Finite Basis Sets.

20 Application of accelerated long-range corrected exchange functional [LC-DFT(2Gau)] to periodic boundary condition systems: CO adsorption on Cu(111) surface.

21 Covariant Bethe-Salpeter approximation in models of strongly correlated electron systems.

22 Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation.

23 Glyphosate adsorption on C fullerene in aqueous medium for water reservoir depollution.

24 Understanding the Behavior of Fully Non-Toxic Polypyrrole-Gelatin and Polypyrrole-PVdF Soft Actuators with Choline Ionic Liquids

25 Exploring the catalytic efficiency of X-doped (X=B, N, P) graphene in oxygen reduction reaction: Influence of solvent and border effects

26 Understanding the Behavior of Fully Non-Toxic Polypyrrole-Gelatin and Polypyrrole-PVdF Soft Actuators with Choline Ionic Liquids

27 estimation of solvent effects for the complexing reaction of propylene and nickel dithiolene

28 hyperfine interactions in usb2 crystal

29 dft studies on the stereoselectivity of α-silyloxy diazoalkane cycloadditions

30 pressure tensor of nanoscopic liquid drops

31 electronic structure of ag8ges6

32 comparison of density functional and modified poisson-boltzmann structural properties for a spherical double layer

33 band structure of fcc-c60 solid state crystal study

34 response to commentary on force-field functory theory: classical force-fields which reproduce equilibrium quantum distributions

35 geometrical structures and electronic properties of ga6 and ga5x (x = b, c, n, o, f, al, si, p, s, cl) clusters

36 molecular structure and electronic properties of triolein molecule under an external electric field related to streamer initiation and propagation

37 disodium hydrogen citrate sesquihydrate, na2hc6h5o7(h2o)1.5

38 the effect of substitution of a zn atom in cdn-1tenclusters (n=1-10)

39 Índices de reatividade química a partir da teoria do funcional de densidade: formalismo e perspectivas chemical reactivity indexes from density functional theory: formalism and perspectives

40 na-coated hexagonal b36 as superior hydrogen storage materials

41 crystal structure of trirubidium citrate monohydrate from laboratory x-ray powder diffraction data and dft comparison

42 Evaluation of the combined activity of benzimidazole arylhydrazones as new anti-Parkinsonian agents: monoamine oxidase-B inhibition, neuroprotection and oxidative stress modulation.

43 Doping bismuth oxyhalides with Indium: A DFT calculations on tuning electronic and optical properties

44 Substituent Pattern Effects on the Redox Potentials of Quinone-Based Active Materials for Aqueous Redox Flow Batteries.

45 Adsorptive removal of Bisphenol A by biomass activated carbon and insights into the adsorption mechanism through density functional theory calculations

46 Modelling the adsorption of natural organic matter on Ag (111) surface: Insights from dispersion corrected density functional theory calculations.

47 B NMR Chemical Shift Predictions via Density Functional Theory and Gauge-Including Atomic Orbital Approach: Applications to Structural Elucidations of Boron-Containing Molecules.

48 Mixed-ligand complexes of tenoxicam drug with some transition metal ions in presence of 2,2′-bipyridine: Synthesis, spectroscopic characterization, thermal analysis, density functional theory and in vitro cytotoxic activity

49 Mixed-ligand complexes of tenoxicam drug with some transition metal ions in presence of 2,2′-bipyridine: Synthesis, spectroscopic characterization, thermal analysis, density functional theory and in vitro cytotoxic activity

50 Modeling a halogen dance reaction mechanism: A density functional theory study

51 Accounting for the thermo-stability of PdH<inf>x</inf> (x = 1–3) by density functional theory

52 Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance and Comparison to Density Functional Theory.

53 Influence of nonmetal dopants on charge separation of graphitic carbon nitride by time-dependent density functional theory.

54 Toward the Design of New Suitable Materials for Solar Water Splitting Using Density Functional Theory.

55 Guide to efficient solution of PC-SAFT classical Density Functional Theory in various Coordinate Systems using fast Fourier and similar Transforms

56 Investigation of N adsorption on FeO(001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory.

57 Density Functional Theory Prediction of the Electrocatalytic Mechanism of Proton Reduction by a Dicobalt Tetrakis(Schiff Base) Macrocycle.

58 The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules.

59 Applications of Density Functional Theory (DFT) to Investigate the Structural, Spectroscopic and Magnetic Properties of Lanthanide(III) Complexes

60 density functional theory study on the electronic structures of oxadiazole based dyes as photosensitizer for dye sensitized solar cells

61 density functional theory simulations of semiconductors for photovoltaic applications: hybrid organic-inorganic perovskites and iii/v heterostructures

62 Structural elucidation of Levofloxacin and Ciprofloxacin using density functional theory and Raman spectroscopy with inexpensive lab-built setup

63 3β-Acetoxy cholest-5-ene crystals: Catalytic synthesis, structural elucidation, contribution of intermolecular interactions and density functional theory calculations

64 covariant density functional theory for decay of deformed proton emitters: a self-consistent approach

65 hard spheres at a planar hard wall: simulations and density functional theory

66 density functional theory (dft) study of o2, n2 adsorptions on h-capped (5, 0) single–walled carbon nanotube (cnt)

67 density functional theory study on defect feature of asgagaas in gallium arsenide

68 Sedimentation Equilibrium of Colloidal Suspensions in a Planar Pore Based on Density Functional Theory and the Hard-Core Attractive Yukawa Model