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62 results on '"Ab initio"'

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1. A Comprehensive Review of the Works of Literature for the Prediction of Protein Structure—Perceptions on Traditional and Deep Learning Approaches

6. Structural Proteomics

8. Investigation of Elastic Properties of Rutile Titanium Dioxide from First Principles

13. Structure and Lattice Dynamics of La2Zr2O7 Crystal: Ab Initio Calculation

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

20. Computer-Aided Antibody Design: An Overview

33. Theoretical Description of Ionic Liquids

35. Theoretical Ab Initio Calculations in Spinels at High Pressures

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

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