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Statistics and Computing, ISSN 0960-3174, 07/2019
Stat Comput (2019). https://doi.org/10.1007/s11222-019-09885-x The Hamiltonian Monte Carlo (HMC) method has been recognized as a powerful sampling tool in... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 15, pp. 10133 - 10139
The discovery of computationally driven materials requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for... 
DESIGN | ALKALI | STABILITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGETICS | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | NONCOVALENT INTERACTIONS | ADSORPTION | INTERCALATION | GENERALIZED GRADIENT APPROXIMATION | MOLECULES
Journal Article
Annals of Physics, ISSN 0003-4916, 01/2018, Volume 388, pp. 382 - 389
We explain the properties and clarify the meaning of quantum weak values using only the basic notions of elementary quantum mechanics. 
Uncertainty principle | Weak measurements | Quantum interference | COMPONENT | SPIN | PHYSICS, MULTIDISCIPLINARY | Physics - Quantum Physics
Journal Article
Journal of Computational Physics, ISSN 0021-9991, 12/2016, Volume 327, p. 434
We introduce a new Adaptive Integration Approach (AIA) to be used in a wide range of molecular simulations. Given a simulation problem and a step size, the... 
Integration | Computer simulation | Energy conservation | Molecular dynamics | Integrators | Velocity | Monte Carlo simulation | Molecular chains
Journal Article
Acta Materialia, ISSN 1359-6454, 08/2019, Volume 175, p. 426
Garnet Li.sub.7La.sub.3Zr.sub.2O.sub.12 (LLZO) is a promising solid electrolyte candidate for solid-state Li-ion batteries, but at room temperature it... 
Monte Carlo method | Analysis | Molecular dynamics | Electrolytes | Batteries | Electric properties
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 04/2017, Volume 136, Issue 4, p. 1
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s00214-017-2064-4 
Adaptive integrators | Hybrid Monte Carlo | Molecular dynamics | Enhanced sampling | Shadow Hamiltonians | Adiabatic core–shell model | Na-ion batteries | Electrolytes | Batteries | Analysis
Journal Article
Journal of Computational Physics, ISSN 0021-9991, 11/2018, Volume 373, p. 900
Modified Hamiltonian Monte Carlo (MHMC) methods combine the ideas behind two popular sampling approaches: Hamiltonian Monte Carlo (HMC) and importance... 
Monte Carlo method | Splitting | Algorithms | Numerical integration | Differential equations | Molecular dynamics | Statistical methods | Integrators | Sampling | Hamiltonian functions | Monte Carlo simulation | Importance sampling
Journal Article
ACS Applied Materials and Interfaces, ISSN 1944-8244, 01/2019, Volume 11, Issue 1, pp. 753 - 765
Garnet-structured Li La Zr O is a promising solid electrolyte for next-generation solid-state Li batteries. However, sufficiently fast Li-ion mobility required... 
Ga/Al-substituted LLZO | Li-ion conductivity/diffusion | molecular dynamics | GSHMC | enhanced sampling hybrid Monte Carlo | solid electrolytes
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 04/2018, Volume 122, Issue 15, pp. 8065 - 8075
Olivine NaFePO4 is a promising cathode material for Na-ion batteries. Intermediate phases such as Na0.66FePO4 govern phase stability during... 
Journal Article
Journal of Computational Physics, ISSN 0021-9991, 2008, Volume 227, Issue 10, pp. 4934 - 4954
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 04/2018, Volume 122, Issue 15, pp. 8065 - 8075
Olivine NaFePO4 is a promising cathode material for Na-ion batteries. Intermediate phases such as Na0.66FePO4 govern phase stability during... 
HYBRID MONTE-CARLO | ELECTRODE MATERIALS | TEMPERATURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | ENERGY-STORAGE | NANOSCIENCE & NANOTECHNOLOGY | OLIVINE NAFEPO4 | LITHIUM-ION BATTERIES | INTEGRATORS | MOLECULAR-DYNAMICS SIMULATION | LIFEPO4
Journal Article
Journal of Computational Physics, ISSN 0021-9991, 12/2016, Volume 327, pp. 434 - 449
Journal Article
ACS Applied Materials and Interfaces, ISSN 1944-8244, 2019, Volume 11, Issue 1, pp. 753 - 765
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 4/2017, Volume 136, Issue 4, pp. 1 - 15
The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum-, atomistic- and meso-scales. The... 
Molecular dynamics | Hybrid Monte Carlo | Atomic/Molecular Structure and Spectra | Enhanced sampling | Adiabatic core–shell model | Na-ion batteries | Adaptive integrators | Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Inorganic Chemistry | Shadow Hamiltonians | Organic Chemistry
Journal Article
Langmuir, ISSN 0743-7463, 10/2017, Volume 33, Issue 42, pp. 11530 - 11542
The modified Hamiltonian Monte Carlo (MHMC) methods, i.e., importance sampling methods that use modified Hamiltonians within a Hybrid Monte Carlo (HMC)... 
DYNAMICS SIMULATIONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | ALGORITHM | CHEMISTRY, PHYSICAL | VILLIN HEADPIECE | GROMACS | GSHMC | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Polymer Science Part A: Polymer Chemistry, ISSN 0887-624X, 04/2012, Volume 50, Issue 7, pp. 1383 - 1393
Journal Article
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