Works in Advanced Theory & Simulations, 2022, Vol 5, Issue 1
Results: 20
Membrane Fouling: Microscopic Insights into the Effects of Surface Chemistry and Roughness.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100395
- By:
- Publication type:
- Article
Modified Embedded‐Atom Method Potentials for the Plasticity and Fracture Behaviors of Unary HCP Metals.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100377
- By:
- Publication type:
- Article
Identifying an Alternative Hydride Transfer Pathway for CO<sub>2</sub> Reduction on CdTe(111) and CuInS<sub>2</sub>(112) Surfaces.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100413
- By:
- Publication type:
- Article
Modification of the Magnetic and Electronic Properties of the Graphene‐Ni(111) Interface via Halogens Intercalation.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100319
- By:
- Publication type:
- Article
Microscopic Insights into the Effects of Surface Chemistry and Roughness (Adv. Theory Simul. 1/2022).
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202270001
- By:
- Publication type:
- Article
Masthead (Adv. Theory Simul. 1/2022).
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202270002
- Publication type:
- Article
5‐Years Anniversary of Advanced Theory and Simulations.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100591
- Publication type:
- Article
Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100496
- By:
- Publication type:
- Article
Nematic Ordering of Anisotropic Nanoparticles in Block Copolymers.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100433
- By:
- Publication type:
- Article
Martini 3 Coarse‐Grained Force Field: Small Molecules.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100391
- By:
- Publication type:
- Article
Catalytic Ability Comparison of Five Transition Metal Clusters (Zn, Cu, Fe, Ni, and Ru) for Heat‐Induced Graphene Etching by Ab Initio Molecular Dynamics Simulations.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100380
- By:
- Publication type:
- Article
Understanding the CO<sub>2</sub>/CH<sub>4</sub>/N<sub>2</sub> Separation Performance of Nanoporous Amorphous N‐Doped Carbon Combined Hybrid Monte Carlo with Machine Learning.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100378
- By:
- Publication type:
- Article
SymPhas—General Purpose Software for Phase‐Field, Phase‐Field Crystal, and Reaction‐Diffusion Simulations.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100351
- By:
- Publication type:
- Article
Density Functional Theory for Polymer Phase Separations Induced by Coupling of Chemical Reaction and Elastic Stress.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100385
- By:
- Publication type:
- Article
Activating Inert MXenes for Hydrogen Evolution Reaction via Anchored Metal Centers.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100383
- By:
- Publication type:
- Article
Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100293
- By:
- Publication type:
- Article
Simulating Facet‐Dependent Aggregation and Assembly of Mixtures of Polyhedral Nanoparticles.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100279
- By:
- Publication type:
- Article
Quadrupole Last‐Passage Algorithm for Charge Density on an L‐Shaped Conducting Surface.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100180
- By:
- Publication type:
- Article
Perovskite La<sub>0.3</sub>Sr<sub>0.7</sub>Fe<sub>0.7</sub>Cr<sub>0.3</sub>O<sub>3−</sub><sub>δ</sub> Catalysis Raises the Bar: Preventing Unwanted Near‐Surface Sr Segregation and SrCO<sub>3</sub> Precipitation.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100173
- By:
- Publication type:
- Article
On the relation between Pressure and Coupling Potential in Adaptive Resolution Simulations of Open Systems in contact with a Reservoir.
- Published in:
- Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100212
- By:
- Publication type:
- Article