New advances in chemistry and materials science with CPMD and parallel computing. - Wanda Andreoni; Alessandro Curioni (Parallel Comput., 2000)

DFT-based molecular dynamics as a new tool for computational biology: First applications and perspective. - Wanda Andreoni; Alessandro Curioni; Tiziana Mordasini (IBM J. Res. Dev., 2001)

Computer simulations for organic light-emitting diiodes. - Alessandro Curioni; Wanda Andreoni (IBM J. Res. Dev., 2001)

Blue Gene: A vision for protein science using a petaflop supercomputer. - Frances E. Allen; George S. Almási; Wanda Andreoni; Daniel K. Beece; Bruce J. Berne; Arthur A. Bright; José R. Brunheroto; Calin Cascaval; José G. Castaños; Paul Coteus; Paul Crumley; Alessandro Curioni; et al. (IBM Syst. J., 2001)

Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields. - Alessandro Curioni; Tiziana Mordasini; Wanda Andreoni (J. Comput. Aided Mol. Des., 2004)

Early Experience with Scientific Applications on the Blue Gene/L Supercomputer. - George Almási 001; Gyan Bhanot; Dong Chen 005; Maria Eleftheriou; Blake G. Fitch; Alan Gara; Robert S. Germain; John A. Gunnels; Manish Gupta 002; Philip Heidelberger; Michael Pitman; Aleksandr Rayshubskiy; et al. (Euro-Par, 2005)

HPCx: towards capability computing. - Mike Ashworth; Ian J. Bush; Martyn F. Guest; Andrew G. Sunderland; Stephen Booth; Joachim Hein; Lorna Smith; Kevin Stratford; Alessandro Curioni (Concurr. Pract. Exp., 2005)

Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code. - Jürg Hutter; Alessandro Curioni (Parallel Comput., 2005)

Achieving High Performance on the BlueGene/L Supercomputer. - George S. Almási; Gyan Bhanot; Siddhartha Chatterjee; Alan Gara; John A. Gunnels; Manish Gupta 002; Amy Henning; José E. Moreira; James C. Sexton; Bob Walkup; Alessandro Curioni; Charles Archer; et al. (Parallel Processing for Scientific Computing, 2006)

New Scalability Frontiers in Ab Initio Electronic Structure Calculations Using the BG/L Supercomputer. - Constantine Bekas; Alessandro Curioni; Wanda Andreoni (PARA, 2006)

New Scoring Functions for Virtual Screening from Molecular Dynamics Simulations with a Quantum-Refined Force-Field (QRFF-MD). Application to Cyclin-Dependent Kinase 2. - Philippe Ferrara; Alessandro Curioni; Eric Vangrevelinghe; T. Meyer; Tiziana Mordasini; Wanda Andreoni; Pierre Acklin; Edgar Jacoby (J. Chem. Inf. Model., 2006)

Vortex Methods for Massively Parallel Computer Architectures. - Philippe Chatelain; Alessandro Curioni; Michael Bergdorf; Diego Rossinelli; Wanda Andreoni; Petros Koumoutsakos (VECPAR, 2008)

Introduction: Supercomputing at Work. - Alessandro Curioni; Ray Walshe (ERCIM News, 2008)

Atomic wavefunction initialization in ab initio. - Constantine Bekas; Alessandro Curioni; Wanda Andreoni (Parallel Comput., 2008)

Low cost high performance uncertainty quantification. - Constantine Bekas; Alessandro Curioni; Irina Fedulova (SC-WHPCF, 2009)

Extreme scalability challenges in micro-finite element simulations of human bone. - Constantine Bekas; Alessandro Curioni; Peter Arbenz; Cyril Flaig; G. Harry van Lenthe; Ralph Müller; A. J. Wirth (Concurr. Comput. Pract. Exp., 2010)

Very large scale wavefunction orthogonalization in Density Functional Theory electronic structure calculations. - Constantine Bekas; Alessandro Curioni (Comput. Phys. Commun., 2010)

A new energy aware performance metric. - Constantine Bekas; Alessandro Curioni (Comput. Sci. Res. Dev., 2010)

A multiscale modelling of naphthalocyanine-based molecular switch. - G. N. Shumkin; M. Popov; Alessandro Curioni; Teodoro Laino (ICCS, 2010)

Low-cost data uncertainty quantification. - Constantine Bekas; Alessandro Curioni; Irina Fedulova (Concurr. Comput. Pract. Exp., 2012)

Multiscale Quantum Simulation of Resistance Switching in Amorphous Carbon. - G. N. Shumkin; F. Zipoli; Alexander M. Popov; Alessandro Curioni (ICCS, 2012)

11 PFLOP/s simulations of cloud cavitation collapse. - Diego Rossinelli; Babak Hejazialhosseini; Panagiotis E. Hadjidoukas; Costas Bekas; Alessandro Curioni; Adam Bertsch; Scott Futral; Steffen J. Schmidt; Nikolaus A. Adams; Petros Koumoutsakos (SC, 2013)

Early experiences with scientific applications on the IBM Blue Gene/Q supercomputer. - Sadaf R. Alam; Constantine Bekas; Hans Boettiger; Alessandro Curioni; Gilles Fourestey; Willi Homberg; Michael Knobloch; Teodoro Laino; Thilo Maurer; Bernd Mohr; Dirk Pleiter; Arwed Schiller; et al. (IBM J. Res. Dev., 2013)

A fast and scalable low dimensional solver for charged particle dynamics in large particle accelerators. - Yves Ineichen; Andreas Adelmann; Costas Bekas; Alessandro Curioni; Peter Arbenz (Comput. Sci. Res. Dev., 2013)

Accelerating data uncertainty quantification by solving linear systems with multiple right-hand sides. - Vassilis Kalantzis; Constantine Bekas; Alessandro Curioni; Efstratios Gallopoulos (Numer. Algorithms, 2013)

Performance and Energy-Aware Characterization of the Sparse Matrix-Vector Multiplication on Multithreaded Architectures. - A. Cristiano I. Malossi; Yves Ineichen; Constantine Bekas; Alessandro Curioni; Enrique S. Quintana-Ortí (ICPP Workshops, 2014)

Shedding Light on Lithium/Air Batteries Using Millions of Threads on the BG/Q Supercomputer. - Valéry Weber; Costas Bekas; Teodoro Laino; Alessandro Curioni; Adam Bertsch; Scott Futral (IPDPS, 2014)

Rebasing I/O for Scientific Computing: Leveraging Storage Class Memory in an IBM BlueGene/Q Supercomputer. - Felix Schürmann; Fabien Delalondre; Pramod S. Kumbhar; John Biddiscombe; Miguel Gila; Davide Tacchella; Alessandro Curioni; Bernard Metzler; Peter Morjan; Joachim Fenkes; Michele Franceschini; Robert S. Germain; et al. (ISC, 2014)

Changing Computing Paradigms Towards Power Efficiency. - Pavel Klavík; A. Cristiano I. Malossi; Constantine Bekas; Alessandro Curioni (CoRR, 2014)

An extreme-scale implicit solver for complex PDEs: highly heterogeneous flow in earth's mantle. - Johann Rudi; A. Cristiano I. Malossi; Tobin Isaac; Georg Stadler; Michael Gurnis; Peter W. J. Staar; Yves Ineichen; Costas Bekas; Alessandro Curioni; Omar Ghattas (SC, 2015)

Systematic derivation of time and power models for linear algebra kernels on multicore architectures. - A. Cristiano I. Malossi; Yves Ineichen; Costas Bekas; Alessandro Curioni; Enrique S. Quintana-Ortí (Sustain. Comput. Informatics Syst., 2015)

Key/Value-Enabled Flash Memory for Complex Scientific Workflows with On-Line Analysis and Visualization. - Stefan Eilemann; Fabien Delalondre; Jon Bernard; Judit Planas; Felix Schürmann; John Biddiscombe; Costas Bekas; Alessandro Curioni; Bernard Metzler; Peter Kaltstein; Peter Morjan; Joachim Fenkes; et al. (IPDPS, 2016)

Stochastic Matrix-Function Estimators: Scalable Big-Data Kernels with High Performance. - Peter W. J. Staar; Panagiotis Kl. Barkoutsos; Roxana Istrate; A. Cristiano I. Malossi; Ivano Tavernelli; Nikolaj Moll; Heiner Giefers; Christoph Hagleitner; Costas Bekas; Alessandro Curioni (IPDPS, 2016)

Enhanced MPSM3 for applications to quantum biological simulations. - A. Pozdneev; Valéry Weber; Teodoro Laino; Constantine Bekas; Alessandro Curioni (SC, 2016)

First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD. - Valéry Weber; A. Cristiano I. Malossi; Ivano Tavernelli; Teodoro Laino; Costas Bekas; Manish Modani; Nina Wilner; Tom Heller; Alessandro Curioni (ISC Workshops, 2016)

A fast, hybrid, power-efficient high-precision solver for large linear systems based on low-precision hardware. - Christoph M. Angerer; Raphael Polig; D. Zegarac; Heiner Giefers; Christoph Hagleitner; Costas Bekas; Alessandro Curioni (Sustain. Comput. Informatics Syst., 2016)

Mixed-Precision Memcomputing. - Manuel Le Gallo; Abu Sebastian; Roland Mathis; Matteo Manica; Tomas Tuma; Costas Bekas; Alessandro Curioni; Evangelos Eleftheriou (CoRR, 2017)

Artificial intelligence: Why we must get it right. - Alessandro Curioni (Inform. Spektrum, 2018)

A scalable iterative dense linear system solver for multiple right-hand sides in data analytics. - Vassilis Kalantzis; A. Cristiano I. Malossi; Costas Bekas; Alessandro Curioni; Efstratios Gallopoulos; Yousef Saad (Parallel Comput., 2018)