Materials Science. - Efthimios Kaxiras (Comput. Sci. Eng., 2001)

Applying the lattice Boltzmann equation to multiscale fluid problems. - Sauro Succi; Olga Filippova; Greg Smith; Efthimios Kaxiras (Comput. Sci. Eng., 2001)

Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis. - Marcus Elstner; Qiang Cui; Petra Munih; Efthimios Kaxiras; Thomas Frauenheim; Martin Karplus (J. Comput. Chem., 2003)

Multiscale Coupling of Molecular Dynamics and Hydrodynamics: Application to DNA Translocation through a Nanopore. - Maria Fyta; Simone Melchionna; Efthimios Kaxiras; Sauro Succi (Multiscale Model. Simul., 2006)

Multiscale Modeling of Biopolymer Translocation Through a Nanopore. - Maria Fyta; Simone Melchionna; Efthimios Kaxiras; Sauro Succi (International Conference on Computational Science (1), 2007)

MUPHY: A parallel high performance MUlti PHYsics/Scale code. - Massimo Bernaschi; Sauro Succi; Maria Fyta; Efthimios Kaxiras; Simone Melchionna; Joy K. Sircar (IPDPS, 2008)

Multiscale Simulation of Nanobiological Flows. - Maria Fyta; Simone Melchionna; Efthimios Kaxiras; Sauro Succi (Comput. Sci. Eng., 2008)

MUPHY: A parallel MUlti PHYsics/scale code for high performance bio-fluidic simulations. - Massimo Bernaschi; Simone Melchionna; Sauro Succi; Maria Fyta; Efthimios Kaxiras; Joy K. Sircar (Comput. Phys. Commun., 2009)

Multiscale Simulation of Cardiovascular flows on the IBM Bluegene/P: Full Heart-Circulation System at Red-Blood Cell Resolution. - Amanda Peters Randles; Simone Melchionna; Efthimios Kaxiras; Jonas Lätt; Joy K. Sircar; Massimo Bernaschi; Mauro Bisson; Sauro Succi (SC, 2010)

A flexible high-performance Lattice Boltzmann GPU code for the simulations of fluid flows in complex geometries. - Massimo Bernaschi; Massimiliano Fatica; Simone Melchionna; Sauro Succi; Efthimios Kaxiras (Concurr. Comput. Pract. Exp., 2010)

Hydrokinetic approach to large-scale cardiovascular blood flow. - Simone Melchionna; Massimo Bernaschi; Sauro Succi; Efthimios Kaxiras; Frank J. Rybicki; Dimitris Mitsouras; Ahmet U. Coskun; Charles L. Feldman (Comput. Phys. Commun., 2010)

A Lattice Boltzmann Simulation of Hemodynamics in a Patient-Specific Aortic Coarctation Model. - Amanda Peters Randles; Moritz Bächer; Hanspeter Pfister; Efthimios Kaxiras (STACOM, 2012)

Performance Analysis of the Lattice Boltzmann Model Beyond Navier-Stokes. - Amanda Peters Randles; Vivek Kale; Jeff R. Hammond; William Gropp; Efthimios Kaxiras (IPDPS, 2013)

Computational caches. - Amos Waterland; Elaine Angelino; Ekin D. Cubuk; Efthimios Kaxiras; Ryan P. Adams; Jonathan Appavoo; Margo I. Seltzer (SYSTOR, 2013)

Multiphysics simulations: Challenges and opportunities. - David E. Keyes; Lois C. McInnes; Carol S. Woodward; William Gropp; Eric Myra; Michael Pernice; John B. Bell; Jed Brown; Alain Clo; Jeffrey M. Connors; Emil M. Constantinescu; Donald J. Estep; et al. (Int. J. High Perform. Comput. Appl., 2013)

A Spatio-temporal Coupling Method to Reduce the Time-to-Solution of Cardiovascular Simulations. - Amanda Peters Randles; Efthimios Kaxiras (IPDPS, 2014)

Parallel in time approximation of the lattice Boltzmann method for laminar flows. - Amanda Peters Randles; Efthimios Kaxiras (J. Comput. Phys., 2014)

Effects of Knudsen diffusivity on the effective reactivity of nanoporous catalyst media. - Andrea Montessori; Pietro Prestininzi; Michele La Rocca 002; Giacomo Falcucci; Sauro Succi; Efthimios Kaxiras (J. Comput. Sci., 2016)

High performance WTe2-MoS2in-plane heterojunction Tunnel Field Effect Transistors. - Jean Choukroun; Marco Pala 001; Shiang Fang; Efthimios Kaxiras; Philippe Dollfus (ESSDERC, 2018)

Compression of Wannier functions into Gaussian-type orbitals. - Athmane Bakhta; Eric Cancès; Paul Cazeaux; Shiang Fang; Efthimios Kaxiras (Comput. Phys. Commun., 2018)

Graphene epsilon-near-zero plasmonic crystals. - Marios Mattheakis; Matthias Maier; Wei Xi Boo; Efthimios Kaxiras (NANOCOM, 2019)

Physical Symmetries Embedded in Neural Networks. - Marios Mattheakis; Pavlos Protopapas; David Sondak; Marco Di Giovanni 001; Efthimios Kaxiras (CoRR, 2019)

Machine Learning Prediction of H Adsorption Energies on Ag Alloys. - Robert A. Hoyt; Matthew M. Montemore; Ioanna Fampiou; Wei Chen 125; Georgios A. Tritsaris; Efthimios Kaxiras (J. Chem. Inf. Model., 2019)

LAN: A Materials Notation for Two-Dimensional Layered Assemblies. - Georgios A. Tritsaris; Yiqi Xie; Alexander M. Rush; Stephen Carr; Marios Mattheakis; Efthimios Kaxiras (J. Chem. Inf. Model., 2020)

Modeling the effect of the vaccination campaign on the Covid-19 pandemic. - Mattia Angeli; Georgios Neofotistos; Marios Mattheakis; Efthimios Kaxiras (CoRR, 2021)

First principles physics-informed neural network for quantum wavefunctions and eigenvalue surfaces. - Marios Mattheakis; Gabriel R. Schleder; Daniel T. Larson; Efthimios Kaxiras (CoRR, 2022)