J. Rogal

发表

Multiple state transition path sampling.

P. Bolhuis, J. Rogal, 2008, The Journal of chemical physics.

Phase transitions in titanium with an analytic bond-order potential

R. Drautz, J. Rogal, A. Ferrari, 2019, Modelling and Simulation in Materials Science and Engineering.

Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W

Thomas Hammerschmidt, Ralf Drautz, Jutta Rogal, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

From electrons to materials

Thomas Hammerschmidt, Georg K. H. Madsen, Ralf Drautz, 2011 .

Interplay between interstitial displacement and displacive lattice transformations

J. Rogal, J. Neugebauer, Xie Zhang, 2016 .

CO oxidation at Pd"100…: A first-principles constrained thermodynamics study

M. Scheffler, K. Reuter, J. Rogal, 2007, cond-mat/0701777.

Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion

R. Drautz, J. Rogal, T. Hammerschmidt, 2019, Physical Review B.

Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys

R. Drautz, G. Eggeler, J. Rogal, 2018, Physical Review Materials.

Collective Atomic Displacements during Complex Phase Boundary Migration in Solid-Solid Phase Transformations.

G. Henkelman, R. Drautz, R. Terrell, 2016, Physical review letters.

Atomistic insight into the non-classical nucleation mechanism during solidification in Ni.

R. Drautz, J. Rogal, Grisell Díaz Leines, 2017, The Journal of chemical physics.

The Pd(100)-(√5 x √5)R27º-O surface oxide revisited

J. Gustafson, E. Lundgren, M. Scheffler, 2003, cond-mat/0304107.

Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures.

A. Stierle, J. Gustafson, E. Lundgren, 2003, Physical review letters.

Thermodynamic stability of PdO surfaces

M. Scheffler, K. Reuter, J. Rogal, 2003, cond-mat/0310235.

Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures.

A. Stierle, J. Gustafson, E. Lundgren, 2003, Physical review letters.

The Pd(100)-(√5 x √5)R27º-O surface oxide revisited

J. Gustafson, E. Lundgren, M. Scheffler, 2003, cond-mat/0304107.

Reconciling Experimental and Theoretical Data in the Structural Analysis of Ti–Ta Shape-Memory Alloys

R. Drautz, A. Ludwig, J. Rogal, 2018, Shape Memory and Superelasticity.

CO oxidation at Pd"100…: A first-principles constrained thermodynamics study

M. Scheffler, K. Reuter, J. Rogal, 2007, cond-mat/0701777.

Defect-characterized phase transition kinetics

J. Rogal, Xie Zhang, T. Hickel, 2022, Applied Physics Reviews.

Machine learning for molecular simulations of crystal nucleation and growth

J. Rogal, Sapna Sarupria, Steven W Hall, 2022, MRS Bulletin.

Controlling crystallization: what liquid structure and dynamics reveal about crystal nucleation mechanisms

J. Rogal, Grisell Díaz Leines, G. D. Leines, 2022, Philosophical Transactions of the Royal Society A.

First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe

R. Drautz, J. Rogal, J. Neugebauer, 2011 .

A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy

R. Drautz, J. Rogal, T. Schablitzki, 2017, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Mechanism of collective interstitial ordering in Fe–C alloys

Jörg Neugebauer, Tilmann Hickel, Jutta Rogal, 2020, Nature Materials.

Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al.

R. Drautz, J. Rogal, Yanyan Liang, 2020, The Journal of chemical physics.

Perspectives on point defect thermodynamics

M. Finnis, J. Rogal, A. Glensk, 2014 .

Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces

Georg Kresse, Matthias Scheffler, Karsten Reuter, 2005, cond-mat/0509014.

Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations

R. Drautz, J. Rogal, J. Neugebauer, 2015 .

Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data

R. Drautz, J. Rogal, T. Schablitzki, 2013 .

Diffusion of solutes in fcc Cobalt investigated by diffusion couples and first principles kinetic Monte Carlo

R. Drautz, J. Rogal, S. Neumeier, 2016 .

On the role of Re in the stress and temperature dependence of creep of Ni-base single crystal superalloys

R. Drautz, G. Eggeler, J. Rogal, 2015 .

Vacancy mobility and interaction with transition metal solutes in Ni

R. Drautz, J. Rogal, S. Schuwalow, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni- X ( X = Re, W, Ta) alloys

R. Drautz, J. Rogal, M. Grabowski, 2018, Physical Review Materials.

Influence of Excess Volumes Induced by Re and W on Dislocation Motion and Creep in Ni-Base Single Crystal Superalloys: A 3D Discrete Dislocation Dynamics Study

R. Drautz, A. Hartmaier, J. Rogal, 2019, Metals.

Unraveling the composition dependence of the martensitic transformation temperature: A first-principles study of Ti-Ta alloys

R. Drautz, J. Rogal, T. Chakraborty, 2016 .

Atomic-scale modeling of superalloys

R. Drautz, J. Rogal, T. Hammerschmidt, 2021, Nickel Base Single Crystals Across Length Scales.

Trends in elastic properties of Ti–Ta alloys from first-principles calculations

J. Rogal, T. Chakraborty, 2020, Journal of physics. Condensed matter : an Institute of Physics journal.

Discovery of ω -free high-temperature Ti-Ta- X shape memory alloys from first-principles calculations

R. Drautz, G. Eggeler, J. Rogal, 2019, Physical Review Materials.

First-principles characterization of reversible martensitic transformations

R. Drautz, J. Rogal, A. Ferrari, 2018, Physical Review B.

Automated free-energy calculation from atomistic simulations

R. Drautz, J. Rogal, Y. Lysogorskiy, 2021, Physical Review Materials.

Thermodynamic and kinetic solid-liquid interface properties from transition path sampling.

R. Drautz, J. Rogal, D. Şopu, 2016, The Journal of chemical physics.

Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation.

R. Drautz, J. Rogal, Sarath Menon, 2020, The Journal of chemical physics.

First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100).

M. Scheffler, K. Reuter, J. Rogal, 2006, Physical review letters.

Neural-Network-Based Path Collective Variables for Enhanced Sampling of Phase Transformations.

Mark E. Tuckerman, Jutta Rogal, Elia Schneider, 2019, Physical review letters.

CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study

Matthias Scheffler, Karsten Reuter, Jutta Rogal, 2008, 0802.0553.

Ab Initio Atomistic Thermodynamics for Surfaces: A Primer

K. Reuter, J. Rogal, 2007 .

Solid-state dimer method for calculating solid-solid phase transitions.

G. Henkelman, D. Sheppard, J. Rogal, 2014, The Journal of chemical physics.

Atomistic simulations of diffusion in γ′ -strengthened Co-based superalloys and its connection to selective alumina formation in early-stage oxidation

R. Drautz, J. Rogal, E. Spiecker, 2023, PHYSICAL REVIEW MATERIALS.

Geometric Deep Learning for Molecular Crystal Structure Prediction

M. Tuckerman, J. Rogal, Michael Kilgour, 2023, Journal of chemical theory and computation.

pyscal: A python module for structural analysis of atomic environments

Sarath Menon, Grisell Díaz Leines, Jutta Rogal, 2019, J. Open Source Softw..

Template-Induced Precursor Formation in Heterogeneous Nucleation: Controlling Polymorph Selection and Nucleation Efficiency.

J. Rogal, Grisell Díaz Leines, 2021, Physical review letters.

Maximum Likelihood Analysis of Reaction Coordinates during Solidification in Ni.

J. Rogal, Grisell Díaz Leines, 2018, The journal of physical chemistry. B.

The reweighted path ensemble.

Wolfgang Lechner, Peter G Bolhuis, Bernd Ensing, 2010, The Journal of chemical physics.

Reaction coordinates in complex systems-a perspective

J. Rogal, 2021, The European Physical Journal B.

Stability, composition and function of palladium surfaces in oxidizing environments: A first-principles statistical mechanics approach

J. Rogal, 2006 .

Density-functional theory investigation of oxygen adsorption at Pd(11N) vicinal surfaces (N=3,5,7) : Influence of neighboring steps

Karsten Reuter, Jutta Rogal, K. Reuter, 2006 .

Understanding crystal nucleation mechanisms: where do we stand? General discussion.

R. Grossier, S. Veesler, K. Roberts, 2022, Faraday discussions.

Practical guide to replica exchange transition interface sampling and forward flux sampling.

J. Rogal, Sapna Sarupria, Grisell Díaz Leines, 2022, The Journal of chemical physics.

Nonlinear reaction coordinate analysis in the reweighted path ensemble.

Wolfgang Lechner, Peter G Bolhuis, Bernd Ensing, 2010, The Journal of chemical physics.

Structural transformations driven by local disorder at interfaces

R. Drautz, J. Rogal, Yanyan Liang, 2023, Physical Review Materials.

Machine learning classification of local environments in molecular crystals

M. Tuckerman, J. Rogal, Daisuke Kuroshima, 2024, 2404.00155.

Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al.

R. Drautz, J. Rogal, Yanyan Liang, 2020, The Journal of chemical physics.

Nonlinear reaction coordinate analysis in the reweighted path ensemble.

P. Bolhuis, J. Rogal, B. Ensing, 2010, The Journal of chemical physics.

Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose

J. Rogal, Michael Kilgour, Mark Tuckerman, 2024, ArXiv.

Discovery of new stable and high-temperature Ti-Ta-X shape memory alloys from first principles calculations

R. Drautz, G. Eggeler, J. Rogal, 2019 .