26 results on '"Ayers, Paul W."'
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2. Grid: A Python library for molecular integration, interpolation, differentiation, and more.
3. The tale of HORTON: Lessons learned in a decade of scientific software development.
4. Coupled cluster-inspired geminal wavefunctions.
5. Something for nothing: improved solvation free energy prediction with Δ-learning
6. Energy is not a convex function of particle number for r−k interparticle potentials with k > log34.
7. Topological analysis of information-theoretic quantities in density functional theory.
8. Ranking the energy minima of the 20 natural amino acids using conceptual tools
9. Procrustes: A python library to find transformations that maximize the similarity between matrices
10. Bivariational principle for an antisymmetrized product of nonorthogonal geminals appropriate for strong electron correlation
11. Flexible Ansatz for N‑Body Perturbation Theory.
12. Chiral Jahn–Teller Distortion in Quasi-Planar Boron Clusters.
13. Some Recent Advances in Density-Based Reactivity Theory.
14. A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors
15. Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle
16. Properties of the density functional response kernels and its implications on chemistry.
17. Constrained iterative Hirshfeld charges: A variational approach.
18. An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions.
19. Robert Ghormley Parr: September 22, 1921–March 27, 2017.
20. Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules.
21. Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study.
22. Fanpy : A python library for prototyping multideterminant methods in ab initio quantum chemistry.
23. Efficient and accurate density-based prediction of macromolecular polarizabilities.
24. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
25. Uranium(IV) alkyl cations: synthesis, structures, comparison with thorium(IV) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity.
26. Flexible ansatz for N-body configuration interaction.
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