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241 results on '"density functional theory"'

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1. Influence of Hydrogen Impurity on the ZnSb2O6 Transparent Conductive Oxide (TCO) Used in Solar Cells

2. Designing an Iron-Based Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation Using Density Functional Theory

3. Spherically Averaged Densities as Basic DFT Variables

4. Fe2HfZ (Z = Si, Ge, Sn), Promising New Candidate Materials for Electronic and Thermoelectric Applications

7. Study on the Mechanism of SO2 Adsorption by γ-Al2O3

9. Multiple Exciton Generation in MoS2 Nanostructures: A Density Functional Theory Study

13. Investigation of Bulk, Electronic and Transport Properties of Armchair Silicene Nanoribbon as Liquefied Petroleum Gas Combustion Indicator: A DFT Study

15. Electronic and Optical Properties of Transparent Conducting Perovskite SrNbO3: Ab Initio Study

16. Evolution of Structural and Electronic Properties in AlN: A DFT Study

17. Studying the Optoelectronic Properties of NaSnCl3 Solar PV Material: A Step Towards Sustainable Development

19. Optical, Thermal, and Mechanical Properties of Scheelite Molybdate and Tungstate Materials Using Atomistic Simulations

24. Numerical Study of Perovskite Solar Cells Using DFT-Extracted Parameters of Lead-Free CsGeX3 (X = I, Br) Light Absorbing Material

28. A Computational Study of the Reaction Between N(2D) and Simple Aromatic Hydrocarbons

30. Phytochemicals as an Active Pharmaceutical Ingredient of Ocimum Sanctum and Azadirachta Indica: A Theoretical Screening Study

31. Effect of Nitrogen Doping on Optoelectronic Properties of TiO2 Anatase Model for Solar Hydrogen Production: A DFT + U Approach

35. Ultrafast Quantum Processes at the Nanoscale: Insights from Modeling

38. Chemisorption of Molybdenum Atom on Carbon Nanotube Using Density Functional Theory

40. First Principle Investigations of Half-Metallicity in Co2YZ (Y = Sc, Y; Z = P, As, Sb, Bi)

41. Study of Thermoelectrical Behavior of BaXO3 Perovskites (X = Pu, Am, Cm)

43. Physical Properties Resemblance of Optical Material ZnGeN2 with GaN Under Different Higher Pressures

44. The Structures and the Vibrational Frequencies of Organic Cd Complexes with Forced Symmetry

45. Effect of Different Basis Sets on the Theoretical Calculation of Zinc Isotope Fractionation of Zn Complexes

47. Computational Techniques for Nanostructured Materials

50. The Groundwork

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