45 results on '"Skylaris, Chris-Kriton"'
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2. A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to Solid Electrolyte: Cubic Li7La3Zr2O12
3. Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins
4. Computing Viscosities of Mixtures of Ester-Based Lubricants at Different Temperatures
5. Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models
6. Generation of Quantum Configurational Ensembles Using Approximate Potentials
7. ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields
8. Electronic Structure Calculations in Electrolyte Solutions: Methods for Neutralization of Extended Charged Interfaces
9. Electronic Structure Calculations in Electrolyte Solutions: Methods for Neutralization of Extended Charged Interfaces
10. Correction to Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study
11. The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
12. Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study
13. Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
14. The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
15. The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
16. A Practical Approach to Large Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling DFT
17. A Practical Approach to Large Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling DFT
18. Mechanism of Os-Catalyzed Oxidative Cyclization of 1,5-Dienes
19. How Does Polymorphism Affect the Interfacial Charge-Transfer States in Organic Photovoltaics?
20. Machine-Learned Fragment-Based Energies for Crystal Structure Prediction
21. Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction
22. Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction
23. Insights into the Charge-Transfer Mechanism of Organic Photovoltaics: Effect of Domain Size
24. DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
25. Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
26. Predicting the Oxygen-Binding Properties of Platinum Nanoparticle Ensembles by Combining High-Precision Electron Microscopy and Density Functional Theory
27. Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
28. A Monte Carlo Resampling Approach for the Calculation of Hybrid Classical and Quantum Free Energies
29. Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
30. Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
31. Advanced Potential Energy Surfaces for Molecular Simulation
32. What Is the Price of Open-Source Software?
33. Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
34. A “Stepping Stone” Approach for Obtaining Quantum Free Energies of Hydration
35. Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms
36. Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils
37. Direct Validation of the Single Step Classical to Quantum Free Energy Perturbation
38. Large-Scale Density Functional Theory Transition State Searching in Enzymes
39. Free Energies of Binding from Large-Scale First-Principles Quantum Mechanical Calculations: Application to Ligand Hydration Energies
40. Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning
41. First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure
42. Novel Structural Features of CDK Inhibition Revealed by an ab Initio Computational Method Combined with Dynamic Simulations
43. Torsional Anharmonicity in the Conformational Analysis of β-d-Galactose†
44. Hydration of UO22+ and PuO22+
45. A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer Species
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