62 results on '"Ab initio"'
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2. Modeling Magnetic Properties of Actinide Complexes
3. Ab Initio Modelling of Lanthanide-Based Molecular Magnets: Where to from Here?
4. Computational Design of an Ultra-Strong High-Entropy Alloy
5. Theoretical Study of Thermoelectric Transport Properties of Dicalcium Silicide and Dicalcium Germanide Compounds
6. Structural Proteomics
7. Advanced Materials for Solar Cell Applications: Case of Simple and Composite Oxides
8. Investigation of Elastic Properties of Rutile Titanium Dioxide from First Principles
9. Prediction of New Hydrogen Storage Materials: Structural Stability of SrAlH3 from First Principle Calculation
10. Theoretical and Experimental Surveys of Doped Thermoelectric Na x CoO2
11. High Coverage of H2, CH4, NH3 and H2O on (110) SnO2 Nanotubes
12. Sensing Volatile Organic Compounds by Phthalocyanines with Metal Centers: Exploring the Mechanism with Measurements and Modelling
13. Structure and Lattice Dynamics of La2Zr2O7 Crystal: Ab Initio Calculation
14. Comparative Study of Computational Strategies for Protein Structure Prediction
15. An Ab Initio Study of Boric Acid, Borate, and their Interconversion
16. Cloud Services for Efficient Ab Initio Predictions of 3D Protein Structures
17. Efficient Parallel Generation of Many-Nucleon Basis for Large-Scale Ab Initio Nuclear Structure Calculations
18. Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields
19. Study of the Electronic and Elastic Properties of ZrN and Zr3N4
20. Computer-Aided Antibody Design: An Overview
21. Atomic-Scale Modeling of Fe-Al-Mn-C Alloy Using Pair Models and Monte-Carlo Calculations
22. Analysis of Organic Molecular Single-Electron Transistor Using C4H6B2 with Different Metal Electrodes
23. Analysis of Molecular Single-Electron Transistors Using Silicene, Graphene and Germanene
24. Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories
25. ICME Towards Improved Understanding of Bainite in 100Cr6
26. Quantum Calculation of Protein NMR Chemical Shifts Based on the Automated Fragmentation Method
27. Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH)
28. Accurate first principles calculations on chlorine fluoride ClF and its ions ClF±
29. Improved accuracy benchmarks of small molecules using correlation consistent basis sets
30. All electron ab initio calculations on the ScTi molecule: a really hard nut to crack
31. α-Amino Acids In Water: A Review Of VCD And ROA Spectra
32. A simple DFT-based diagnostic for nondynamical correlation
33. Theoretical Description of Ionic Liquids
34. Theoretical Ab Initio Calculations in Ordered-Vacancy Compounds at High Pressures
35. Theoretical Ab Initio Calculations in Spinels at High Pressures
36. Boron Doped Fullerene C60 as Catalyst for NaAlH4
37. Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives
38. Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment
39. Investigative Tools: Theory, Modeling, and Simulation
40. Theoretical Studies of Polymerisation Reactions
41. Computational Gene Prediction in Eukaryotic Genomes
42. Quantum Mechanical Studies of the Photophysics of DNA and RNA Bases
43. Level-Structure and Magnetic Properties from One-Electron Atoms to Clusters with Delocalized Electronic Orbitals: Shell Models for Alkali Trimers
44. Computational Study of UV-Induced Excitations of DNA Fragments
45. Halogen Bonding with Dihalogens and Interhalogens
46. From Inhibitors of Lap to Inhibitors of Pal
47. Ab Initio Quantum Chemical Studies of Six-Center Bond Exchange Reactions Among Halogen and Halogen Halide Molecules
48. Ab Initio and DFT Investigations of the Mechanistic Pathway of Singlet Bromocarbenes Insertion into C-H Bonds of Methane and Ethane
49. Recent Progress in Molecular Design of Ionic Second-order Nonlinear Optical Materials
50. From Nanodiamond to Nanowires
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