40 results on '"van Eijck, Bouke P."'
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2. Report on the sixth blind test of organic crystal-structure prediction methods
3. An adaptive umbrella sampling procedure in conformational analysis using molecular dynamics and its application to glycol.
4. Use of molecular dynamics methods in conformational analysis. Glycol. A model study.
5. Report on the sixth blind test of organic crystal structure prediction methods
6. Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test
7. Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test
8. Comparing hypothetical structures generated in the third Cambridge blind test of crystal structure prediction
9. Crystal structure predictions for disordered halobenzenes
10. Crystal structure prediction of small organic molecules: a second blind test
11. Crystal Structure Calculations: 1
12. Crystal structure predictions using five space groups with two independent molecules. The case of small organic acids
13. Crystal Structure Prediction for Six Monosaccharides Revisited
14. Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part III. Effect of lattice vibrations
15. Structure predictions allowing more than one molecule in the asymmetric unit. Erratum
16. A test of crystal structure prediction of small organic molecules
17. Comment on “Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions”
18. Transferable ab Initio Intermolecular Potentials. 2. Validation and Application to Crystal Structure Prediction
19. Upack program package for crystal structure prediction: Force fields and crystal structure generation for small carbohydrate molecules
20. Crystal structure predictions for acetic acid
21. Fast clustering of equivalent structures in crystal structure prediction
22. Molecular dynamics study of conformational equilibria in aqueous d-glucose and d-galactose
23. Coulomb Energy of Polar Crystals
24. Synthesis and conformational analysis of the plant hormone (auxin) related 2-(indol-3-yl)ethyl and 2-phenylethyl β-d-xylopyranosides and their 2,3,4-tri-O-acetyl derivatives
25. Pressure Calculation in Molecular Dynamics Simulations of Molecular Crystals
26. Synthesis and conformational analysis of 2-(indol-3-yl)ethyl α-l-arabinopyranoside and its 2,3,4-tri-O-acetyl derivative
27. Molecular dynamics study of conformational and anomeric equilibria in aqueous D-glucose
28. A 1H-NMR and MD study of intramolecular hydrogen bonds in methyl β-cellobioside
29. Hydrogen bonds in concreto and in computro: the sequel
30. Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part II. Accurate energy minimization.
31. U pack program package for crystal structure prediction: Force fields and crystal structure generation for small carbohydrate molecules.
32. Hypothetical Crystal Structures of Benzene at 0 and 30 kbar.
33. Molecular Dynamics Simulations of some Small Organic Molecules.
34. Ab initiocrystal structure predictions for flexible hydrogen‐bonded molecules. Part III. Effect of lattice vibrations
35. Ab initiocrystal structure predictions for flexible hydrogen‐bonded molecules. Part II. Accurate energy minimization
36. Upackprogram package for crystal structure prediction: Force fields and crystal structure generation for small carbohydrate molecules
37. The barrier to internal rotation of the methyl group in methyl thiolformate from microwave spectroscopy
38. Conformational aspects of malic acid: A multidisciplinary approach
39. The seventh blind test of crystal structure prediction: structure ranking methods.
40. The seventh blind test of crystal structure prediction: structure generation methods.
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