Works in Advanced Theory & Simulations, 2022, Vol 5, Issue 1

Results: 20

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:

Wang, Mao;
Wang, John;
Jiang, Jianwen

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:

Vona, Cecilia;
Nabok, Dmitrii;
Draxl, Claudia

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:

Diaz, Javier;
Pinna, Marco;
Zvelindovsky, Andrei V.;
Pagonabarraga, Ignacio

Publication type:

Article

Identifying an Alternative Hydride Transfer Pathway for CO2 Reduction on CdTe(111) and CuInS2(112) Surfaces.

Published in:

Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100413

By:

Li, Lesheng;
Martirez, John Mark P.;
Carter, Emily A.

Publication type:

Article

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:

Wang, Mao;
Wang, John;
Jiang, Jianwen

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:

Alessandri, Riccardo;
Barnoud, Jonathan;
Gertsen, Anders S.;
Patmanidis, Ilias;
de Vries, Alex H.;
Souza, Paulo C. T.;
Marrink, Siewert J.

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:

Oya, Yutaka;
Kikugawa, Gota;
Okabe, Tomonaga;
Kawakatsu, Toshihiro

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:

Tahini, Hassan A.;
Tan, Xin;
Smith, Sean C.

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:

Bie, Jie;
Wang, Jinlan;
Chen, Shuang;
Fa, Wei

Publication type:

Article

Understanding the CO2/CH4/N2 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:

Li, Boran;
Wang, Song;
Tian, Ziqi;
Yao, Ge;
Li, Hui;
Chen, Liang

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:

Chen, Shuai;
Aitken, Zachary H.;
Sorkin, Viacheslav;
Yu, Zhi Gen;
Wu, Zhaoxuan;
Zhang, Yong‐Wei

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:

Silber, Steven A.;
Karttunen, Mikko

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:

Zhou, Yong;
Ovcharenko, Roman;
Paulus, Beate;
Dedkov, Yuriy;
Voloshina, Elena

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:

Taherivardanjani, Shima;
Elfgen, Roman;
Reckien, Werner;
Suarez, Estela;
Perlt, Eva;
Kirchner, Barbara

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:

Opletal, George;
Barnard, Amanda S.

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:

Gholami, Abbas;
Klein, Rupert;
Delle Site, Luigi

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:

Jang, Hoseung;
Park, Jongmin;
Yu, Unjong;
Hwang, Chi‐Ok

Publication type:

Article

Perovskite La0.3Sr0.7Fe0.7Cr0.3O3−δ Catalysis Raises the Bar: Preventing Unwanted Near‐Surface Sr Segregation and SrCO3 Precipitation.

Published in:

Advanced Theory & Simulations, 2022, v. 5, n. 1, p. 1, doi. 10.1002/adts.202100173

By:

Fidelsky Kozokaro, Vicky;
Caspary Toroker, Maytal

Publication type:

Article

Works in Advanced Theory & Simulations, 2022, Vol 5, Issue 1

Microscopic Insights into the Effects of Surface Chemistry and Roughness (Adv. Theory Simul. 1/2022).

Masthead (Adv. Theory Simul. 1/2022).

5‐Years Anniversary of Advanced Theory and Simulations.

Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional.

Nematic Ordering of Anisotropic Nanoparticles in Block Copolymers.

Identifying an Alternative Hydride Transfer Pathway for CO<sub>2</sub> Reduction on CdTe(111) and CuInS<sub>2</sub>(112) Surfaces.

Membrane Fouling: Microscopic Insights into the Effects of Surface Chemistry and Roughness.

Martini 3 Coarse‐Grained Force Field: Small Molecules.

Density Functional Theory for Polymer Phase Separations Induced by Coupling of Chemical Reaction and Elastic Stress.

Activating Inert MXenes for Hydrogen Evolution Reaction via Anchored Metal Centers.

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.

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.

Modified Embedded‐Atom Method Potentials for the Plasticity and Fracture Behaviors of Unary HCP Metals.

SymPhas—General Purpose Software for Phase‐Field, Phase‐Field Crystal, and Reaction‐Diffusion Simulations.

Modification of the Magnetic and Electronic Properties of the Graphene‐Ni(111) Interface via Halogens Intercalation.

Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations.

Simulating Facet‐Dependent Aggregation and Assembly of Mixtures of Polyhedral Nanoparticles.

On the relation between Pressure and Coupling Potential in Adaptive Resolution Simulations of Open Systems in contact with a Reservoir.

Quadrupole Last‐Passage Algorithm for Charge Density on an L‐Shaped Conducting Surface.

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.