214 results on '"Sherrill, C. David"'
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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. Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion
6. High-Order Quantum-Mechanical Analysis of Hydrogen Bonding in Hachimoji and Natural DNA Base Pairs
7. Levels of symmetry adapted perturbation theory (SAPT). II. Convergence of interaction energy components
8. Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine
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. Wavefunction Theory Approaches to Noncovalent Interactions
12. Contributors
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. Iterative Coupled-Cluster Methods on Graphics Processing Units
17. A nonconjugated radical polymer with stable red luminescence in the solid state
18. PSI4Education: Computational Chemistry Labs Using Free Software
19. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
20. Tuning DNA Supramolecular Polymers by the Addition of Small, Functionalized Nucleobase Mimics
21. Chemical physics software
22. Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory
23. Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles
24. CLIFF: A component-based, machine-learned, intermolecular force field
25. X-ray Fiber Diffraction and Computational Analyses of Stacked Hexads in Supramolecular Polymers: Insight into Self-Assembly in Water by Prospective Prebiotic Nucleobases
26. Noncovalent Helicene Structure between Nucleic Acids and Cyanuric Acid
27. Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge
28. The proto-Nucleic Acid Builder: a software tool for constructing nucleic acid analogs
29. Computations of Noncovalent π Interactions
30. Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge
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. A Nonconjugated Radical Polymer with Stable Red Luminescence in Solid State
35. Electronic structure software
36. AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
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. Bond Breaking in Quantum Chemistry: A Comparison of Single- and Multi-Reference Methods
42. CrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelism
43. Python implementation of the restrained electrostatic potential charge model
44. Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF)
45. Morphology of Organic Semiconductors Electrically Doped from Solution Using Phosphomolybdic Acid
46. Water Bridges Conduct Sequential Proton Transfer in Photosynthetic Oxygen Evolution
47. Tipping the Balance between S-π and O-π Interactions
48. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
49. Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes
50. Understanding the Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi
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