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Density Functional Theory

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Bibliographies

21

1 Studies on Aromatic Trichromophore Systems Incorporating Anthracene Moieties. II. Crystal Structures of 2-(9-Anthryl)-1-(9-anthrylmethyl)ethyl 2-(9-Phenanthryl)-ethyl Succinate (A2PHEN) and 2-(9-Anthryl)-1-(9-anthrylmethyl)ethyl Methyl Succinate (A2SC) and Their Fluorescence in the Solid State

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

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

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

5 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

6 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

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

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

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

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

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

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

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

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

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

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

17 3β-Acetoxy cholest-5-ene crystals: Catalytic synthesis, structural elucidation, contribution of intermolecular interactions and density functional theory calculations

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

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

20 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

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