150 results on '"Goedecker, Stefan"'
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2. COMPASS: Double-ended saddle point search as a constrained optimization problem
3. Performing highly efficient Minima Hopping structure predictions using the Atomic Simulation Environment (ASE)
4. 4p-Pavonite-Type Cu1.8sb5.4se9: A One-Dimensional Copper Ion Conductor
5. The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high Tc superconductivity
6. Efficient variable cell shape geometry optimization
7. Preventing lead leakage in perovskite solar cells with a sustainable titanium dioxide sponge
8. Targeting high symmetry in structure predictions by biasing the potential energy surface
9. Experimental absence of the non-perovskite ground state phases of MaPbI3 explained by a Funnel Hopping Monte Carlo study based on a neural network potential
10. Principles of isomer stability in small clusters
11. Response to “Comment on ‘Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions’” [J. Chem. Phys. 156, 034302 (2022)]
12. First-principles equation of state of CHON resin for inertial confinement fusion applications
13. Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions
14. Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides
15. Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures
16. Novel polymorphs and polytypes of lithium chloride from structure predictions based on charge equilibration via neural network technique
17. Large-scale structure prediction of near-stoichiometric magnesium oxide based on a machine-learned interatomic potential: Crystalline phases and oxygen-vacancy ordering
18. An assessment of the structural resolution of various fingerprints commonly used in machine learning
19. Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System
20. New strontium titanate polymorphs under high pressure
21. General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer
22. A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer
23. Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression
24. Overlapping Computations with Communications and I/O Explicitly Using OpenMP Based Heterogeneous Threading Models
25. Nonexistence of the decahedral Si20H20 cage: Levinthal's paradox revisited
26. Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
27. Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity
28. Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces
29. Finding Reaction Pathways with Optimal Atomic Index Mappings
30. Controlled switching of a single CuPc molecule on Cu(111) at low temperature
31. Linear scaling methods for the solution of schrödinger's equation
32. Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor
33. Atomic Friction: Anisotropy and Asymmetry Effects
34. Direct observation of single organic molecules grafted on the surface of a silicon nanowire
35. Rare-earth magnetic nitride perovskites
36. Solvent-Aware Interfaces in Continuum Solvation
37. Surface reconstructions and premelting of the (100) CaF2surface
38. Computational acceleration of prospective dopant discovery in cuprous iodide
39. Surfactant-assisted synthesis of large Cu-BTC MOF single crystals and their potential utilization as photodetectors
40. Towards bipolar tin monoxide: Revealing unexplored dopants
41. Emergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression
42. New Route for “Cold-Passivation” of Defects in Tin-Based Oxides
43. Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C60
44. Stable structures of exohedrally decorated C60-fullerenes
45. Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
46. Computational Screening of Useful Hole–Electron Dopants in SnO2
47. Precise engineering of quantum dot array coupling through their barrier widths
48. Surface reconstruction of fluorites in vacuum and aqueous environment
49. Two-Dimensional Hexagonal Sheet of TiO2
50. Eliminating Core Electrons in Electronic Structure Calculations: Pseudopotentials and PAW Potentials
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