687 results on '"Sherrill, C. David"'
Search Results
2. A Physics-Aware Neural Network for Protein-Ligand Interactions with Quantum Chemical Accuracy
3. A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions
4. Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations
5. High-Order Quantum-Mechanical Analysis of Hydrogen Bonding in Hachimoji and Natural DNA Base Pairs
6. Levels of symmetry adapted perturbation theory (SAPT). II. Convergence of interaction energy components
7. Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine
8. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
9. 2021 JCP Emerging Investigator Special Collection
10. Benchmarking Two-Body Contributions to Crystal Lattice Energies and a Range-Dependent Assessment of Approximate Methods
11. A quantitative assessment of deformation energy in intermolecular interactions: How important is it?
12. Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion.
13. Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals
14. Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange–correlation kernels for dispersion terms
15. The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π–π interactions by water
16. Contributors
17. Wavefunction Theory Approaches to Noncovalent Interactions
18. A nonconjugated radical polymer with stable red luminescence in the solid state
19. Tuning DNA Supramolecular Polymers by the Addition of Small, Functionalized Nucleobase Mimics
20. Iterative Coupled-Cluster Methods on Graphics Processing Units
21. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
22. Chemical physics software
23. Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory
24. Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles
25. PSI4Education: Computational Chemistry Labs Using Free Software
26. CLIFF: A component-based, machine-learned, intermolecular force field
27. X-ray Fiber Diffraction and Computational Analyses of Stacked Hexads in Supramolecular Polymers: Insight into Self-Assembly in Water by Prospective Prebiotic Nucleobases
28. Noncovalent Helicene Structure between Nucleic Acids and Cyanuric Acid
29. Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge
30. The proto-Nucleic Acid Builder: a software tool for constructing nucleic acid analogs
31. Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge
32. JCP Emerging Investigator Special Collection 2019
33. A Nonconjugated Radical Polymer with Stable Red Luminescence in Solid State
34. Electronic structure software
35. AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
36. Tensor hypercontraction: A universal technique for the resolution of matrix elements of local, finite-range $N$-body potentials in many-body quantum problems
37. Psi41.4: Open-source software for high-throughput quantum chemistry
38. Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory
39. Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory
40. Techniques for high-performance construction of Fock matrices
41. CrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelism
42. Python implementation of the restrained electrostatic potential charge model
43. Computations of Noncovalent π Interactions
44. Challenges of laser-cooling molecular ions
45. Bond Breaking in Quantum Chemistry: A Comparison of Single- and Multi-Reference Methods
46. Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF)
47. Morphology of Organic Semiconductors Electrically Doped from Solution Using Phosphomolybdic Acid
48. Water Bridges Conduct Sequential Proton Transfer in Photosynthetic Oxygen Evolution
49. Tipping the Balance between S-π and O-π Interactions
50. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.