110 results on '"VandeVondele, Joost"'
Search Results
2. MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling
3. MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling
4. On the parallel I/O optimality of linear algebra kernels
5. GridTools: A framework for portable weather and climate applications
6. Large scale simulation of pressure induced phase-field fracture propagation using Utopia
7. Materials Cloud, a platform for open computational science
8. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
9. Red-blue pebbling revisited
10. Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
11. Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
12. Decisive Role of Perimeter Sites in Silica-Supported Ag Nanoparticles in Selective Hydrogenation of CO2 to Methyl Formate in the Presence of Methanol
13. Microcanonical RT-TDDFT simulations of realistically extended devices
14. Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation
15. Transport simulations with density-matrix-based real-time time-dependant density functional theory
16. Efficient algorithms for large-scale quantum transport calculations
17. Hydrogen Adsorption on Nanosized Platinum and Dynamics of Spillover onto Alumina and Titania
18. Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI
19. Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties
20. Catalyst support effects on hydrogen spillover
21. First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors
22. Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution
23. Spin-Unrestricted Second-Order Møller–Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids
24. Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional
25. GPU‐Accelerated Sparse Matrix–Matrix Multiplication for Linear Scaling Density Functional Theory
26. A generalized Poisson solver for first-principles device simulations
27. Pushing back the limit of ab-initio quantum transport simulations on hybrid supercomputers
28. Reductive Hydrogenation of the Aqueous Rutile TiO 2 (110) Surface
29. Molecular Ordering at the Interface Between Liquid Water and Rutile TiO2(110)
30. Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
31. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations
32. Excess Electrons and Interstitial Li Atoms in TiO2 Anatase: Properties of the (101) Interface
33. Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach
34. Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution
35. Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV
36. Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics
37. Frontispiece: Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2
38. Frontispiz: Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2
39. The nature of excess electrons in anatase and rutile from hybrid DFT and RPA
40. Correction to “Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory”
41. Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2
42. Aligning Electronic and Protonic Energy Levels of Proton‐Coupled Electron Transfer in Water Oxidation on Aqueous TiO2
43. Sparse matrix multiplication: The distributed block-compressed sparse row library
44. Synthesis of Two-Dimensional Analogues of Copolymers by Site-to-Site Transmetalation of Organometallic Monolayer Sheets
45. Structure and Mobility of Acetic Acid at the Anatase (101)/Acetonitrile Interface
46. Identifying Trapped Electronic Holes at the Aqueous TiO2Interface
47. Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory
48. Synthesis of a Covalent Monolayer Sheet by Photochemical Anthracene Dimerization at the Air/Water Interface and its Mechanical Characterization by AFM Indentation
49. Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
50. Efficient Linear-Scaling Density Functional Theory for Molecular Systems
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.