P. Saxe

发表

MedeA®: Atomistic simulations for designing and testing materials for micro/nano electronics systems

V. Eyert, A. France-Lanord, D. Rigby, 2014, 2014 15th International Conference on Thermal, Mechanical and Mulit-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE).

Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress

Paul Saxe, Yvon Le Page, Y. L. Page, 2002 .

Thermal expansion, diffusion and melting of Li2O using a compact forcefield derived from ab initio molecular dynamics

Paul Saxe, Erich Wimmer, Ryoji Asahi, 2014 .

Ab initio vs literature stiffness values for Ga: a caveat about crystal settings

Y. L. Page, P. Saxe, Y. Page, 2001 .

Ab initio Stiffness for Low Quartz and Calcite

J. Rodgers, Y. L. Page, P. Saxe, 2002 .

Ab Initio thermodynamic and elastic properties of alkaline-earth metals and their hydrides

Walter Wolf, Georg Kresse, Paul Saxe, 2007 .

Symmetry-general least-squares extraction of elastic coefficients from ab initio total energy calculations

Y. L. Page, P. Saxe, Y. Page, 2001 .

MedeA Software Environment : Application to EU-REACH

P. Ungerer, B. Leblanc, X. Rozanska, 2015 .

Reproducibility in high-throughput density functional theory: a comparison of AFLOW, Materials Project, and OQMD

Julia Ling, Maxwell Hutchinson, Erin Antono, 2020 .

Quantifying uncertainty in high-throughput density functional theory: a comparison of AFLOW, Materials Project, and OQMD

Julia Ling, Maxwell Hutchinson, Erin Antono, 2020, 2007.01988.

Temperature-dependent diffusion coefficients from ab initio computations: Hydrogen, deuterium, and tritium in nickel

W. Wolf, P. Saxe, E. Wimmer, 2008 .

Heterogeneous catalysis: looking forward with molecular simulation

John M. Newsam, Martin W. Doyle, Paul Saxe, 1999 .

A computational search for ductilizing additives to Mo

R. Smith, P. Saxe, E. Wimmer, 2005 .

Ab initio electronic structure theory for a cluster model of La2–xSrxCuO4

P. Saxe, R. L. Martin, 1988 .

High-Throughput Calculations of Molecular Properties in the MedeA Environment: Accuracy of PM7 in Predicting Vibrational Frequencies, Ideal Gas Entropies, Heat Capacities, and Gibbs Free Energies of Organic Molecules

Philippe Ungerer, James J. P. Stewart, X. Rozanska, 2014 .

Thermal transport in nanostructured electronic materials: ET/ID: Enabling technologies and innovative devices

V. Eyert, A. France-Lanord, A. Mavromaras, 2016, 2016 27th Annual SEMI Advanced Semiconductor Manufacturing Conference (ASMC).

Automatic and Systematic Atomistic Simulations in the MedeA® Software Environment: Application to EU-REACH

X. Rozanska, Philippe Ungerer, Benoit Leblanc, 2015 .

IFP Energies nouvelles International Conference / Les Rencontres Scientifiques d'IFP Energies nouvelles MAPI 2012: Multiscale Approaches for Process Innovation MAPI 2012 : Approches multi-échelles pour l'innovation des procédés

Benoit Leblanc, X. Rozanska, Philippe Ungerer, 2013 .

Computational Prediction of Mechanical Properties of Glassy Polymer Blends and Thermosets

B. Leblanc, D. Rigby, P. Saxe, 2014 .

Molecular Simulation of Adsorption in Microporous Materials

P. Ungerer, M. Yiannourakou, F. Montel, 2013 .

Reconciliation of ab initio theory and experimental elastic properties of Al2O3

J. Gladden, J. Maynard, Y. L. Page, 2004 .

Computational Materials Engineering: Recent Applications of VASP in the MedeA ® Software Environment

David Reith, Walter Wolf, M. Christensen, 2016 .

Temperature-Dependent Diffusion Coefficients from ab initio Computations: Hydrogen in Nickel

W. Wolf, P. Saxe, E. Wimmer, 2006 .

Symmetry-general ab initio computation of physical properties using quantum software integrated with crystal structure databases: results and perspectives.

J. Rodgers, P. Saxe, Y. Le Page, 2002, Acta crystallographica. Section B, Structural science.

Computational materials engineering: Capabilities of atomic-scale prediction of mechanical, thermal, and electrical properties of microelectronic materials

M. Halls, W. Wolf, D. Rigby, 2010, 2010 11th International Thermal, Mechanical & Multi-Physics Simulation, and Experiments in Microelectronics and Microsystems (EuroSimE).

Atomistic Simulations of Microelectronic Materials: Prediction of Mechanical, Thermal, and Electrical Properties

M. Halls, V. Eyert, W. Wolf, 2012 .

Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation

Zi-kui Liu, P. Zavattieri, L. Hector, 2014 .

Ab initio calculations for industrial materials engineering: successes and challenges

J. Vollmer, H. Niimi, W. Wolf, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Physical modeling - A new paradigm in device simulation

C. Kernstock, O. Baumgartner, E. Wimmer, 2015, 2015 IEEE International Electron Devices Meeting (IEDM).