Alessandro Curioni 
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IBM Fellow, Vice President Europe and Africa and Director IBM Research - ZurichZurich Research Laboratory, Switzerland +41
447248633
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More information: Mathematics & Computational Sciences | Computational Sciences | CPMD code | Computational Materials Science | Massively Parallel Computing | Computational Engineering2016
Structural origin of resistance drift in amorphous GeTe
Federico Zipoli, Daniel Krebs, Alessandro Curioni
Physical Review B 93(11), 115201, 2016
Federico Zipoli, Daniel Krebs, Alessandro Curioni
Physical Review B 93(11), 115201, 2016
Characterization of Vanadium Species in Mixed Chloride-Sulfate Solutions: An Ab-Initio Metadynamics Study
Marta Bon, Teodoro Laino, Alessandro Curioni, Michele Parrinello
Journal of Physical Chemistry C, 2016
Marta Bon, Teodoro Laino, Alessandro Curioni, Michele Parrinello
Journal of Physical Chemistry C, 2016
2015
Fast Exponential Computation on SIMD Architectures
A Cristiano, I Malossi, Yves Ineichen, Costas Bekas, Alessandro Curioni
Proc. of HIPEAC-WAPCO, Amsterdam NL, 2015
A Cristiano, I Malossi, Yves Ineichen, Costas Bekas, Alessandro Curioni
Proc. of HIPEAC-WAPCO, Amsterdam NL, 2015
Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix--Matrix Multiplication Algorithm for Matrices with Decay
Valery Weber, Teodoro Laino, Alexander Pozdneev, Irina Fedulova, Alessandro Curioni
Journal of chemical theory and computation 11(7), 3145-3152, 2015
Valery Weber, Teodoro Laino, Alexander Pozdneev, Irina Fedulova, Alessandro Curioni
Journal of chemical theory and computation 11(7), 3145-3152, 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-Orti
Sustainable Computing: Informatics and Systems7, 24-40, 2015
Abstract
A Cristiano, I Malossi, Yves Ineichen, Costas Bekas, Alessandro Curioni, Enrique S Quintana-Orti
Sustainable Computing: Informatics and Systems7, 24-40, 2015
Abstract
Computational Study of Lithium Titanate as a Possible Cathode Material for Solid-state Lithium-sulphur Batteries
Valery Weber, Teodoro Laino, Alessandro Curioni, Thomas Eckl, Christine Engel, Jitti Kasemchainan, Nils Salingue
The Journal of Physical Chemistry C, ACS Publications, 2015
Valery Weber, Teodoro Laino, Alessandro Curioni, Thomas Eckl, Christine Engel, Jitti Kasemchainan, Nils Salingue
The Journal of Physical Chemistry C, ACS Publications, 2015
Image Distortions of Molecules in Atomic Force Microscopy with Carbon Monoxide Terminated Tips
Nikolaj Moll, Leo Gross, Bruno Schuler, Alessandro Curioni, Gerhard Meyer
Bulletin of the American Physical Society60, APS, 2015
Nikolaj Moll, Leo Gross, Bruno Schuler, Alessandro Curioni, Gerhard Meyer
Bulletin of the American Physical Society60, APS, 2015
2014
Characterizing and Understanding Divalent Adsorbates on Carbon Nanotubes with Ab Initio and Classical Approaches: Size, Chirality, and Coverage Effects
Jaap M H Kroes, Fabio Pietrucci, Alessandro Curioni, Wanda Andreoni
Journal of Chemical Theory and Computation 10(10), 4672-4683, ACS Publications, 2014
Jaap M H Kroes, Fabio Pietrucci, Alessandro Curioni, Wanda Andreoni
Journal of Chemical Theory and Computation 10(10), 4672-4683, ACS Publications, 2014
Scalable Large Scale Graph Analytics
Y Ineichen, C Bekas, A Curioni
CSC14: The Sixth SIAM Workshop on Combinatorial Scientific Computing, pp. 39, 2014
Y Ineichen, C Bekas, A Curioni
CSC14: The Sixth SIAM Workshop on Combinatorial Scientific Computing, pp. 39, 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
28th IEEE International Symposium on Parallel and Distributed Processing, pp. 735-744, 2014
Valéry Weber, Costas Bekas, Teodoro Laino, Alessandro Curioni, Adam Bertsch, Scott Futral
28th IEEE International Symposium on Parallel and Distributed Processing, pp. 735-744, 2014
Performance and energy-aware characterization of the sparse matrix-vector multiplication on multithreaded architectures
A. Cristiano, I. Malossi, Yves Ineichen, Costas Bekas, Alessandro Curioni, Enrique S. Quintana-Orti
43rd International Conference on Parallel Processing (ICPP), 3rd International Workshop on Power-aware Algorithms, Systems, and Architectures, pp. 139-148, 2014
A. Cristiano, I. Malossi, Yves Ineichen, Costas Bekas, Alessandro Curioni, Enrique S. Quintana-Orti
43rd International Conference on Parallel Processing (ICPP), 3rd International Workshop on Power-aware Algorithms, Systems, and Architectures, pp. 139-148, 2014
Changing computing paradigms towards power efficiency
P. Klavik, A. Cristiano, I. Malossi, C. Bekas, A. Curioni
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372(2018), 20130278, The Royal Society, 2014
P. Klavik, A. Cristiano, I. Malossi, C. Bekas, A. Curioni
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372(2018), 20130278, The Royal Society, 2014
Image Distortions of a Partially Fluorinated Hydrocarbon Molecule in Atomic Force Microscopy with Carbon Monoxide Terminated Tips
N. Moll, B. Schuler, S. Kawai, F. Xu, L. Peng, A. Orita, J. Otera, A. Curioni, M. Neu, J. Repp
Nano Letters 14(11), 6127-6131, ACS Publications, 2014
N. Moll, B. Schuler, S. Kawai, F. Xu, L. Peng, A. Orita, J. Otera, A. Curioni, M. Neu, J. Repp
Nano Letters 14(11), 6127-6131, ACS Publications, 2014
Solid-State Electrolytes: Revealing the Mechanisms of Li-Ion Conduction in Tetragonal and Cubic LLZO by First-Principles Calculations
Katharina Meier, Teodoro Laino, and Alessandro Curioni
J. Phys. Chem. C 118(13), 6668-6679, 2014
Katharina Meier, Teodoro Laino, and Alessandro Curioni
J. Phys. Chem. C 118(13), 6668-6679, 2014
Near-surface controls on the composition of growing crystals: Car-Parrinello molecular dynamics (CPMD) simulations of Ti energetics and diffusion in alpha quartz
N.A. Lanzillo, E.B. Watson, J.B. Thomas, S.K. Nayak, A. Curioni
Geochimica et Cosmochimica Acta131, 33-46, 2014
N.A. Lanzillo, E.B. Watson, J.B. Thomas, S.K. Nayak, A. Curioni
Geochimica et Cosmochimica Acta131, 33-46, 2014
Molecular Geometry Determination by Atomic Force Microscopy
N. Moll, L. Gross, B. Schuler, F. Mohn, A. Curioni, G. Meyer
APS March Meeting 2014, Denver, Colorado
N. Moll, L. Gross, B. Schuler, F. Mohn, A. Curioni, G. Meyer
APS March Meeting 2014, Denver, Colorado
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
Supercomputing, pp. 331-347, 2014
Felix Schürmann, Fabien Delalondre, Pramod S Kumbhar, John Biddiscombe, Miguel Gila, Davide Tacchella, Alessandro Curioni, Bernard Metzler, Peter Morjan, Joachim Fenkes
Supercomputing, pp. 331-347, 2014
2013
A Parallel General Purpose Multi-Objective Optimization Framework, with Application to Beam Dynamics
Y. Ineichen, A. Adelmann, A. Kolano, C. Bekas, A. Curioni, and P. Arbenz
arXiv preprint arXiv:1302.2889, 2013
Y. Ineichen, A. Adelmann, A. Kolano, C. Bekas, A. Curioni, and P. Arbenz
arXiv preprint arXiv:1302.2889, 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
Computer Science - Research and Development 28(2-3), 185-192, 2013
Yves Ineichen, Andreas Adelmann, Costas Bekas, Alessandro Curioni, Peter Arbenz
Computer Science - Research and Development 28(2-3), 185-192, 2013
Chemical reactivity of aprotic electrolytes on a solid Li2O2 surface: screening solvents for Li–air batteries
Teodoro Laino and Alessandro Curioni
New Journal of Physics15, 095009, 2013
Teodoro Laino and Alessandro Curioni
New Journal of Physics15, 095009, 2013
Reactive potential for the study of phase-change materials: GeTe
Federico Zipoli and Alessandro Curioni
New Journal of Physics15, 123006, 2013
Federico Zipoli and Alessandro Curioni
New Journal of Physics15, 123006, 2013
Accelerating data uncertainty quantification by solving linear systems with multiple right-hand sides
V. Kalantzis, C. Bekas, A. Curioni, E. Gallopoulos
Numerical Algorithms 62(4), 637-653 , Springer, 2013
V. Kalantzis, C. Bekas, A. Curioni, E. Gallopoulos
Numerical Algorithms 62(4), 637-653 , Springer, 2013
Modeling the Impact of Solid Surfaces in Thermal Degradation Processes
Christian Tuma, Teodoro Laino, Elyette Martin, Steffen Stolz and Alessandro Curioni
ChemPhysChem 14(1), 88-91, 2013
Christian Tuma, Teodoro Laino, Elyette Martin, Steffen Stolz and Alessandro Curioni
ChemPhysChem 14(1), 88-91, 2013
11 PFLOP/s simulations of cloud cavitation collapse
D. Rossinelli, B. Hejazialhosseini, P. Hadjidoukas, C. Bekas, A. Curioni, A. Bertsch, S. Futral, S.J. Schmidt, N.A. Adams and P. Koumoutsakos
SC '13 Proceedings of International Conference for High Performance Computing, Networking, Storage and Analysis, pp. 3, 2013
D. Rossinelli, B. Hejazialhosseini, P. Hadjidoukas, C. Bekas, A. Curioni, A. Bertsch, S. Futral, S.J. Schmidt, N.A. Adams and P. Koumoutsakos
SC '13 Proceedings of International Conference for High Performance Computing, Networking, Storage and Analysis, pp. 3, 2013
A multiscale modelling of naphthalocyanine-based molecular switch
G.N. Shumkina, M. Popov, A. Curioni, T. Laino
Procedia Computer Science 1(1), 185-192, 2013
G.N. Shumkina, M. Popov, A. Curioni, T. Laino
Procedia Computer Science 1(1), 185-192, 2013
Atomic Oxygen Chemisorption on Carbon Nanotubes Revisited with Theory and Experiment
Jaap M. H. Kroes, Fabio Pietrucci, Alessandro Curioni, Rached Jaafar, Oliver Gröning, and Wanda Andreoni
J. Phys. Chem. C 117(4), 1948-1954, 2013
Jaap M. H. Kroes, Fabio Pietrucci, Alessandro Curioni, Rached Jaafar, Oliver Gröning, and Wanda Andreoni
J. Phys. Chem. C 117(4), 1948-1954, 2013
Early experiences with scientific applications on the IBM Blue Gene/Q supercomputer
S. Alam, C. Bekas, H. Boettiger, A. Curioni, G. Fourestey, W. Homberg, M. Knobloch, T. Laino, T. Maurer, B. Mohr, D. Pleiter, A. Schiller, T. Schulthess, V. Weber
IBM Journal of Research and Development 57(1/2), 1-9, 2013
S. Alam, C. Bekas, H. Boettiger, A. Curioni, G. Fourestey, W. Homberg, M. Knobloch, T. Laino, T. Maurer, B. Mohr, D. Pleiter, A. Schiller, T. Schulthess, V. Weber
IBM Journal of Research and Development 57(1/2), 1-9, 2013
Improved coarse-grained model for molecular-dynamics simulations of water nucleation
Federico Zipoli, Teodoro Laino, Steffen Stolz, Elyette Martin, Christoph Winkelmann and Alessandro Curioni
J. Chem. Phys.139, 094501, 2013
Federico Zipoli, Teodoro Laino, Steffen Stolz, Elyette Martin, Christoph Winkelmann and Alessandro Curioni
J. Chem. Phys.139, 094501, 2013
2012
A Massively Parallel General Purpose Multi-objective Optimization Framework, Applied to Beam Dynamic Studies
Yves Ineichen, Alessandro Curioni, Costas Bekas, Peter Arbenz, Andreas Adelmann
11th International Computational Accelerator Physics Conference (ICAP 2012)
Yves Ineichen, Alessandro Curioni, Costas Bekas, Peter Arbenz, Andreas Adelmann
11th International Computational Accelerator Physics Conference (ICAP 2012)
Low-cost data uncertainty quantification
Constantine Bekas, Alessandro Curioni, I Fedulova
Concurrency and Computation: Practice and Experience 24(8), 908-920, 2012
Constantine Bekas, Alessandro Curioni, I Fedulova
Concurrency and Computation: Practice and Experience 24(8), 908-920, 2012
Mechanisms of Propylene Glycol and Triacetin Pyrolysis
T. Laino, C. Tuma, P. Moor, E. Martin, S. Stolz, A. Curioni
The Journal of Physical Chemistry A 116(18), 4602-4609, ACS Publications, 2012
T. Laino, C. Tuma, P. Moor, E. Martin, S. Stolz, A. Curioni
The Journal of Physical Chemistry A 116(18), 4602-4609, ACS Publications, 2012
A Parallel General Purpose Multi-Objective Optimization Framework, Applied to Beam Dynamic Studies
Yves Ineichen, Andreas Adelmann, Costas Bekas, Alessandro Curioni, Peter Arbenz
C12-08-19.2, 2012
Yves Ineichen, Andreas Adelmann, Costas Bekas, Alessandro Curioni, Peter Arbenz
C12-08-19.2, 2012
Mechanisms of Propylene Glycol and Triacetin Pyrolysis
Teodoro Laino, Christian Tuma, Philippe Moor, Elyette Martin, Steffen Stolz, and Alessandro Curioni
J. Phys. Chem. A 116(18), 4602-4609, 2012
Teodoro Laino, Christian Tuma, Philippe Moor, Elyette Martin, Steffen Stolz, and Alessandro Curioni
J. Phys. Chem. A 116(18), 4602-4609, 2012
A simple model of molecular imaging with noncontact atomic force microscopy
Nikolaj Moll, Leo Gross, Fabian Mohn, Alessandro Curioni, Gerhard Meyer
New Journal of Physics 14(8), 083023, 2012
Nikolaj Moll, Leo Gross, Fabian Mohn, Alessandro Curioni, Gerhard Meyer
New Journal of Physics 14(8), 083023, 2012
Algorithmic Rethinking and Code Reengineering for Truly Massively Parallel ab initio Molecular Dynamics Simulations
C. Bekas, A. Curioni
Hierarchical Methods for Dynamics in Complex Molecular Systems, 235, Forschungszentrum Jülich, 2012
C. Bekas, A. Curioni
Hierarchical Methods for Dynamics in Complex Molecular Systems, 235, Forschungszentrum Jülich, 2012
Multiscale Quantum Simulation of Resistance Switching in Amorphous Carbon
GN Shumkin, F. Zipoli, AM Popov, A. Curioni
Procedia Computer Science9, 641-650, Elsevier, 2012
GN Shumkin, F. Zipoli, AM Popov, A. Curioni
Procedia Computer Science9, 641-650, Elsevier, 2012
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
Computer Science-Research and Development, 1-8, Springer, 2012
Yves Ineichen, Andreas Adelmann, Costas Bekas, Alessandro Curioni, Peter Arbenz
Computer Science-Research and Development, 1-8, Springer, 2012
Atomic structure of Mn wires on Si (001) resolved by scanning tunneling microscopy
A. Fuhrer, FJ Ruess, N. Moll, A. Curioni, D. Widmer
Phys. Rev. Lett. 109(14), 146102, APS, 2012
A. Fuhrer, FJ Ruess, N. Moll, A. Curioni, D. Widmer
Phys. Rev. Lett. 109(14), 146102, APS, 2012
Reaction dynamics of ATP hydrolysis in actin determined by ab initio molecular dynamics simulations
H. Freedman, T. Laino, A. Curioni
Journal of Chemical Theory and Computation, ACS Publications, 2012
H. Freedman, T. Laino, A. Curioni
Journal of Chemical Theory and Computation, ACS Publications, 2012
Massively Parallel Graph Partitioning: A Case in Human Bone Simulations
C. Bekas, A. Curioni, P. Arbenz, C. Flaig, GH van Lenthe, R. Müller, AJ Wirth
Combinatorial Scientific Computing12, 407, Chapman & Hall, 2012
C. Bekas, A. Curioni, P. Arbenz, C. Flaig, GH van Lenthe, R. Müller, AJ Wirth
Combinatorial Scientific Computing12, 407, Chapman & Hall, 2012
Understanding the Self-Healing Hydrophobic Recovery of High-Voltage Insulators
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 116(24), 7351-7356, ACS Publications, 2012
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 116(24), 7351-7356, ACS Publications, 2012
Cover Image: A New Piece in the Puzzle of Lithium/Air Batteries: Computational Study on the Chemical Stability of Propylene Carbonate in the Presence of Lithium Peroxide
T. Laino, A. Curioni
Chemistry 18(12), 3421, 2012
T. Laino, A. Curioni
Chemistry 18(12), 3421, 2012
Doping in Si/SiO2 Structures: A first-principles metadynamics study
N. Lanzillo, P. Shemella, S. Nayak, W. Andreoni, A. Curioni
Bulletin of the American Physical Society57, 2012
N. Lanzillo, P. Shemella, S. Nayak, W. Andreoni, A. Curioni
Bulletin of the American Physical Society57, 2012
A New Piece in the Puzzle of Lithium/Air Batteries: Computational Study on the Chemical Stability of Propylene Carbonate in the Presence of Lithium Peroxide
T. Laino, A. Curioni
Chemistry 18(12), 3510-3520, 2012
T. Laino, A. Curioni
Chemistry 18(12), 3510-3520, 2012
2011
Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect
W. Andreoni, A. Curioni, J.M.H. Kroes, F. Pietrucci, O. Gröning
The Journal of Physical Chemistry C 116(1), 269-275, ACS Publications, 2011
W. Andreoni, A. Curioni, J.M.H. Kroes, F. Pietrucci, O. Gröning
The Journal of Physical Chemistry C 116(1), 269-275, ACS Publications, 2011
Toward architecture aware graph partitioning
A. Stathopoulos, C. Bekas, A. Curioni
5th SIAM Workshop on Combinatorial Scientific Computing, Darmstadt, Germany, pp. 34, 2011
A. Stathopoulos, C. Bekas, A. Curioni
5th SIAM Workshop on Combinatorial Scientific Computing, Darmstadt, Germany, pp. 34, 2011
Viewpoint: Visualizing quantum mechanics
L. Gross, N. Moll, F. Mohn, A. Curioni, G. Meyer, F. Hanke, M. Persson
Phys. Rev. Lett107, 086101, APS, 2011
L. Gross, N. Moll, F. Mohn, A. Curioni, G. Meyer, F. Hanke, M. Persson
Phys. Rev. Lett107, 086101, APS, 2011
Ab initio simulation of a molecular switch on the base of an isomerization reaction
G.N. Shumkin, A.M. Popov, A. Curioni, T. Laino
Mathematical Models and Computer Simulations 3(3), 375-381, Springer, 2011
G.N. Shumkin, A.M. Popov, A. Curioni, T. Laino
Mathematical Models and Computer Simulations 3(3), 375-381, Springer, 2011
Large-Scale Simulations of a-Si: H: The Origin of Midgap States Revisited
P. A.Khomyakov, W. Andreoni, N. D. Afify, A.Curioni
Physical Review Letters 107 107(25), 255502, 2011
P. A.Khomyakov, W. Andreoni, N. D. Afify, A.Curioni
Physical Review Letters 107 107(25), 255502, 2011
Low-cost data uncertainty quantification
C. Bekas, A. Curioni, I. Fedulova
Concurrency and Computation: Practice and Experience 24(8), 908-920, Wiley Online Library, 2011
C. Bekas, A. Curioni, I. Fedulova
Concurrency and Computation: Practice and Experience 24(8), 908-920, Wiley Online Library, 2011
Surface Dynamics of Amorphous Polymers Used for High-Voltage Insulators
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 115(46), 13508-13512, ACS Publications, 2011
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 115(46), 13508-13512, ACS Publications, 2011
Molecular Motion of Amorphous Silicone Polymers
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 115(12), 145, ACS Publications, 2011
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 115(12), 145, ACS Publications, 2011
High-Resolution Molecular Orbital Imaging Using a p-Wave STM Tip
L. Gross, N. Moll, F. Mohn, A. Curioni, G. Meyer, F. Hanke, M. Persson
Physical Review Letters 107(8), 86101, 2011
L. Gross, N. Moll, F. Mohn, A. Curioni, G. Meyer, F. Hanke, M. Persson
Physical Review Letters 107(8), 86101, 2011
A Revisited Picture of the Mechanism of Glycerol Dehydration
T. Laino, C. Tuma, A. Curioni, E. Jochnowitz, S. Stolz
The Journal of Physical Chemistry A 115(15), 3592-3595, ACS Publications, 2011
T. Laino, C. Tuma, A. Curioni, E. Jochnowitz, S. Stolz
The Journal of Physical Chemistry A 115(15), 3592-3595, ACS Publications, 2011
2010
Large scale computer simulations of strain distribution and electron effective masses in silicon <100> nanowires
Christian Tuma, Alessandro Curioni
Applied Physics Letters 96(19), 193106, 2010
Christian Tuma, Alessandro Curioni
Applied Physics Letters 96(19), 193106, 2010
Extreme scalability challenges in micro-finite element simulations of human bone
Constantine Bekas, Alessandro Curioni, Peter Arbenz, Cyril Flaig, G Harry Van Lenthe, Ralph Mueller, AJ Wirth
Concurrency and Computation: Practice and Experience 22(16), 2282-2296, 2010
Constantine Bekas, Alessandro Curioni, Peter Arbenz, Cyril Flaig, G Harry Van Lenthe, Ralph Mueller, AJ Wirth
Concurrency and Computation: Practice and Experience 22(16), 2282-2296, 2010
All-atom molecular dynamics simulations of amorphous, crosslinked PDMS
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
Bulletin of the American Physical Society55, APS, 2010
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
Bulletin of the American Physical Society55, APS, 2010
Ab-initio simulation of molecular switch on the base of isomerization reaction
GN Shumkin, AM Popov, A. Curioni, T. Laino
Matematicheskoe Modelirovanie 22(11), 18-28, Russian Academy of Sciences, Branch of Mathematical Sciences, 2010
GN Shumkin, AM Popov, A. Curioni, T. Laino
Matematicheskoe Modelirovanie 22(11), 18-28, Russian Academy of Sciences, Branch of Mathematical Sciences, 2010
Towards Obtaining Ultimate Resolution with Atomic Force Microscopy
N. Moll, L. Gross, F. Mohn, A. Curioni, G. Meyer
Bulletin of the American Physical Society55, APS, 2010
N. Moll, L. Gross, F. Mohn, A. Curioni, G. Meyer
Bulletin of the American Physical Society55, APS, 2010
A multiscale modelling of naphthalocyanine-based molecular switch
GN Shumkin, M. Popov, A. Curioni, T. Laino
Procedia Computer Science 1(1), 185-192, Elsevier, 2010
GN Shumkin, M. Popov, A. Curioni, T. Laino
Procedia Computer Science 1(1), 185-192, Elsevier, 2010
Very large scale wavefunction orthogonalization in Density Functional Theory electronic structure calculations
C. Bekas, A. Curioni
Computer Physics Communications 181(6), 1057-1068, Elsevier, 2010
C. Bekas, A. Curioni
Computer Physics Communications 181(6), 1057-1068, Elsevier, 2010
The mechanisms underlying the enhanced resolution of atomic force microscopy with functionalized tips
N. Moll, L. Gross, F. Mohn, A. Curioni, G. Meyer
New Journal of Physics 12(12), 125020, 2010
N. Moll, L. Gross, F. Mohn, A. Curioni, G. Meyer
New Journal of Physics 12(12), 125020, 2010
A new energy aware performance metric
C Bekas, A Curioni
Computer Science-Research and Development 25(3), 1-9, Springer, 2010
C Bekas, A Curioni
Computer Science-Research and Development 25(3), 1-9, Springer, 2010
2009
Ab Initio Simulation of the Equation of State and Kinetics of Shocked Water
Nir Goldman, Evan J Reed, IF Kuo, Laurence E Fried, Christopher J Mundy, Alessandro Curioni
Bulletin of the American Physical Society54, 2009
Nir Goldman, Evan J Reed, IF Kuo, Laurence E Fried, Christopher J Mundy, Alessandro Curioni
Bulletin of the American Physical Society54, 2009
Hydrogen-bond enhanced thermal energy transport at functionalized, hydrophobic and hydrophilic silica--water interfaces
Philipp AE Schoen, Bruno Michel, Alessandro Curioni, Dimos Poulikakos
Chemical Physics Letters 476(4), 271-276, Elsevier, 2009
Philipp AE Schoen, Bruno Michel, Alessandro Curioni, Dimos Poulikakos
Chemical Physics Letters 476(4), 271-276, Elsevier, 2009
Water Adsorption at a Sodium Smectite Clay Surface: an Ab Initio Study of the First Stage
P. Clausen, W. Andreoni, A. Curioni, E. Hughes, C.J.G. Plummer
The Journal of Physical Chemistry C 113(34), 15218-15225, ACS Publications, 2009
P. Clausen, W. Andreoni, A. Curioni, E. Hughes, C.J.G. Plummer
The Journal of Physical Chemistry C 113(34), 15218-15225, ACS Publications, 2009
Adsorption of Low-Molecular-Weight Molecules on a Dry Clay Surface: An Ab Initio Study
P. Clausen, W. Andreoni, A. Curioni, E. Hughes, C.J.G. Plummer
The Journal of Physical Chemistry C 113(28), 12293-2300, ACS Publications, 2009
P. Clausen, W. Andreoni, A. Curioni, E. Hughes, C.J.G. Plummer
The Journal of Physical Chemistry C 113(28), 12293-2300, ACS Publications, 2009
Hydrogen-bond enhanced thermal energy transport at functionalized, hydrophobic and hydrophilic silica-water interfaces
P.A.E. Schoen, B. Michel, A. Curioni, D. Poulikakos
Chemical Physics Letters 476(4), 271-276, Elsevier, 2009
P.A.E. Schoen, B. Michel, A. Curioni, D. Poulikakos
Chemical Physics Letters 476(4), 271-276, Elsevier, 2009
Low cost high performance uncertainty quantification
C. Bekas, A. Curioni, I. Fedulova
Proceedings of the 2nd Workshop on High Performance Computational Finance, pp. 8, ACM, 2009
C. Bekas, A. Curioni, I. Fedulova
Proceedings of the 2nd Workshop on High Performance Computational Finance, pp. 8, ACM, 2009
2008
Vortex Particle Simulations of Aircraft Wake Instabilities on Massively Parallel Architectures
Philippe Chatelain, Alessandro Curioni, Michael Bergdorf, Diego Rossinelli, W Andreoni, a, Petros Koumoutsakos, others
8th International Meeting High Performnance Computing For Computational Science, 2008
Philippe Chatelain, Alessandro Curioni, Michael Bergdorf, Diego Rossinelli, W Andreoni, a, Petros Koumoutsakos, others
8th International Meeting High Performnance Computing For Computational Science, 2008
Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression
C.J. Mundy, A. Curioni, N. Goldman, I.F.W. Kuo, E.J. Reed, L.E. Fried, M. Ianuzzi
The Journal of Chemical Physics128, 184701, 2008
C.J. Mundy, A. Curioni, N. Goldman, I.F.W. Kuo, E.J. Reed, L.E. Fried, M. Ianuzzi
The Journal of Chemical Physics128, 184701, 2008
The binding domain of the HMGB1 inhibitor carbenoxolone: Theory and experiment
L. Mollica, A. Curioni, W. Andreoni, M.E. Bianchi, G. Musco
Chemical Physics Letters 456(4), 236-242, Elsevier, 2008
L. Mollica, A. Curioni, W. Andreoni, M.E. Bianchi, G. Musco
Chemical Physics Letters 456(4), 236-242, Elsevier, 2008
Transient Ionization of Shock Compressed Water Near Planetary Isentropes
N. Goldman, EJ Reed, IW Kuo, LE Fried, CJ Mundy, A. Curioni
AGU Fall Meeting Abstracts, pp. 1266, 2008
N. Goldman, EJ Reed, IW Kuo, LE Fried, CJ Mundy, A. Curioni
AGU Fall Meeting Abstracts, pp. 1266, 2008
Ab initio Molecular Dynamics Simulations of Water Under Shock Compression: Chemistry Behind Shock Fronts
L. Fried, N. Goldman, A. Curioni, C. Mundy, I.F.W. Kuo, E. Reed
Bulletin of the American Physical Society53, APS, 2008
L. Fried, N. Goldman, A. Curioni, C. Mundy, I.F.W. Kuo, E. Reed
Bulletin of the American Physical Society53, APS, 2008
Massively parallel vortex particle simulations of aircraft wakes
P. Chatelain, A. Curioni, M. Bergdorf, D. Rossinelli, W. Andreoni, P. Koumoutsakos
2008 - 218.196.244.90
P. Chatelain, A. Curioni, M. Bergdorf, D. Rossinelli, W. Andreoni, P. Koumoutsakos
2008 - 218.196.244.90
Atomic wavefunction initialization in ab initio molecular dynamics using distributed Lanczos
C. Bekas, A. Curioni, W. Andreoni
Parallel Computing 34(6), 441-450, Elsevier, 2008
C. Bekas, A. Curioni, W. Andreoni
Parallel Computing 34(6), 441-450, Elsevier, 2008
Vortex Methods for Massively Parallel Computer Architectures
P. Chatelain, A. Curioni, M. Bergdorf, D. Rossinelli, W. Andreoni, P. Koumoutsakos
High Performance Computing for Computational Science-VECPAR 2008, 479-489, Springer
P. Chatelain, A. Curioni, M. Bergdorf, D. Rossinelli, W. Andreoni, P. Koumoutsakos
High Performance Computing for Computational Science-VECPAR 2008, 479-489, Springer
Extreme scalability challenges in analyses of human bone structures
P. Arbenz, G.H. van Lenthe, R. Müller, AJ Wirth, C. Bekas, A. Curioni
Joint Meeting of the 8th World Congress on Computational Mechanics (WCCM8) and 5th European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS 2008), Venice, Italy
P. Arbenz, G.H. van Lenthe, R. Müller, AJ Wirth, C. Bekas, A. Curioni
Joint Meeting of the 8th World Congress on Computational Mechanics (WCCM8) and 5th European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS 2008), Venice, Italy
A molecular approach to understanding complex systems: computational statistical mechanics using state-of-the-art algorithms on terascale computational platforms
C.J. Mundy, R. Rousseau, A. Curioni, S.M. Kathmann, G.K. Schenter
Journal of Physics: Conference Series, pp. 012014, 2008
C.J. Mundy, R. Rousseau, A. Curioni, S.M. Kathmann, G.K. Schenter
Journal of Physics: Conference Series, pp. 012014, 2008
A first principle study of terahertz (THz) spectra of acephate
Y. Zhang, X.H. Peng, Y. Chen, J. Chen, A. Curioni, W. Andreoni, SK Nayak, X.C. Zhang
Chemical Physics Letters 452(1), 59-66, Elsevier, 2008
Y. Zhang, X.H. Peng, Y. Chen, J. Chen, A. Curioni, W. Andreoni, SK Nayak, X.C. Zhang
Chemical Physics Letters 452(1), 59-66, Elsevier, 2008
Metal- Carbon Nanotube Contacts: The Link between Schottky Barrier and Chemical Bonding
V. Vitale, A. Curioni, W. Andreoni
Journal of the American Chemical Society 130(18), 5848-5849, ACS Publications, 2008
V. Vitale, A. Curioni, W. Andreoni
Journal of the American Chemical Society 130(18), 5848-5849, ACS Publications, 2008
Billion vortex particle direct numerical simulations of aircraft wakes
P. Chatelain, A. Curioni, M. Bergdorf, D. Rossinelli, W. Andreoni, P. Koumoutsakos
Computer Methods in Applied Mechanics and Engineering 197(13), 1296-1304, Elsevier, 2008
P. Chatelain, A. Curioni, M. Bergdorf, D. Rossinelli, W. Andreoni, P. Koumoutsakos
Computer Methods in Applied Mechanics and Engineering 197(13), 1296-1304, Elsevier, 2008
2007
Ab initio Molecular Dynamics Simulations of Water Under Shock Conditions
N. Goldman, CJ Mundy, IF Kuo, EJ Reed, LE Fried, A. Curioni
Bulletin of the American Physical Society52, APS, 2007
N. Goldman, CJ Mundy, IF Kuo, EJ Reed, LE Fried, A. Curioni
Bulletin of the American Physical Society52, APS, 2007
Transforming graphite to diamond: An ab initio molecular dynamics study of graphite under shock compression
C.J. Mundy, N. Goldman, IF Kuo, E.J. Reed, L.E. Fried, A. Curioni
Bulletin of the American Physical Society52, APS, 2007
C.J. Mundy, N. Goldman, IF Kuo, E.J. Reed, L.E. Fried, A. Curioni
Bulletin of the American Physical Society52, APS, 2007
Ab initio Molecular Dynamics Simulations of Water Under Static and Shock Compressed Conditions
N. Goldman, L.E. Fried, C.J. Mundy, I.F.W. Kuo, A. Curioni, E.J. Reed
Shock Compression of Condensed Matter--2007: proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held in Waikoloa, Hawai'i, June 24-June 29, 2007, pp. 443
N. Goldman, L.E. Fried, C.J. Mundy, I.F.W. Kuo, A. Curioni, E.J. Reed
Shock Compression of Condensed Matter--2007: proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held in Waikoloa, Hawai'i, June 24-June 29, 2007, pp. 443
Towards a parameter-free characterization of charge transfer via hopping: The case of tris (8-Hydroxyquinolato) aluminum
S.R. Billeter, A. Curioni, W. Andreoni
Physical Review Letters 98(7), 76803, APS, 2007
S.R. Billeter, A. Curioni, W. Andreoni
Physical Review Letters 98(7), 76803, APS, 2007
Large scale micro-finite element analysis of human bone structure on the IBM BlueGene/L supercomputer
P. Arbenz, C. Bekas, A. Curioni, R. Müller, A. Wirth, G.H. van Lenthe
status: published, 2007
P. Arbenz, C. Bekas, A. Curioni, R. Müller, A. Wirth, G.H. van Lenthe
status: published, 2007
New scalability frontiers in ab initio electronic structure calculations using the BG/L supercomputer
C. Bekas, A. Curioni, W. Andreoni
Proceedings of the 8th international conference on Applied parallel computing: state of the art in scientific computing, pp. 1026--1035, Springer, 2007
C. Bekas, A. Curioni, W. Andreoni
Proceedings of the 8th international conference on Applied parallel computing: state of the art in scientific computing, pp. 1026--1035, Springer, 2007
Anomalous behavior of the dielectric constant of hafnium silicates: A first principles study
C.A. Pignedoli, A. Curioni, W. Andreoni
Physical Review Letters 98(3), 37602, APS, 2007
C.A. Pignedoli, A. Curioni, W. Andreoni
Physical Review Letters 98(3), 37602, APS, 2007
2006
Studying the Effects of Nitrogen and Hafnium Incorporation ino the SiO2/Si (100) Interface with Replica-Exchange Molecular Dynamics and Density Functional-Theory Calculations
W. Andreoni, A. Curioni, D. Fischer, S.R. Billeter, C.A. Pignedoli
Defects in High-k Gate Dielectric Stacks, pp. 203-214, Springer, 2006
W. Andreoni, A. Curioni, D. Fischer, S.R. Billeter, C.A. Pignedoli
Defects in High-k Gate Dielectric Stacks, pp. 203-214, Springer, 2006
Electron mobility dependence on annealing temperature of W/ HfO gate stacks: The role of the interfacial layer
A. Callegari, P. Jamison, D. Neumayer, F.M. Feely, J. Shepard, W. Andreoni, A. Curioni, C. Pignedoli
Journal of Applied Physics99, 023709, 2006
A. Callegari, P. Jamison, D. Neumayer, F.M. Feely, J. Shepard, W. Andreoni, A. Curioni, C. Pignedoli
Journal of Applied Physics99, 023709, 2006
Ab initio derived augmented Tersoff potential for silicon oxynitride compounds and their interfaces with silicon
S.R. Billeter, A. Curioni, D. Fischer, W. Andreoni
Physical Review B 73(15), 155329, APS, 2006
S.R. Billeter, A. Curioni, D. Fischer, W. Andreoni
Physical Review B 73(15), 155329, APS, 2006
The structure of the SiO2/Si(100) interface from a restraint-free search using computer simulations
D. Fischer, A. Curioni, S. Billeter, W. Andreoni
Applied Physics Letters 88(1), 012101-012101, 2006
D. Fischer, A. Curioni, S. Billeter, W. Andreoni
Applied Physics Letters 88(1), 012101-012101, 2006
ab initio Electronic Structure Calculations on the BG/L Supercomputer
C.B.A.C.W. Andreoni
2006 - pmaa06.irisa.fr
C.B.A.C.W. Andreoni
2006 - pmaa06.irisa.fr
Anomalous behavior of the dielectric constant of hafnium silicates
C.A. Pignedoli, A. Curioni, W. Andreoni
Bulletin of the American Physical Society, APS, 2006
C.A. Pignedoli, A. Curioni, W. Andreoni
Bulletin of the American Physical Society, APS, 2006
First-principles approach to reactivity in the presence of shockwave
C. Mundy, I.F.W. Kuo, A. Curioni, E. Reed, L. Fried
Bulletin of the American Physical Society, APS, 2006
C. Mundy, I.F.W. Kuo, A. Curioni, E. Reed, L. Fried
Bulletin of the American Physical Society, APS, 2006
Electron mobility dependence on annealing temperature of WHfO2 gate stacks: The role of the interfacial layer
A. Callegari, P. Jamison, D. Neumayer, F.M. Feely, J. Shepard, W. Andreoni, A. Curioni, C. Pignedoli
Journal of Applied Physics 99(2), 023709-023709, 2006
A. Callegari, P. Jamison, D. Neumayer, F.M. Feely, J. Shepard, W. Andreoni, A. Curioni, C. Pignedoli
Journal of Applied Physics 99(2), 023709-023709, 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
P. Ferrara, A. Curioni, E. Vangrevelinghe, T. Meyer, T. Mordasini, W. Andreoni, P. Acklin, E. Jacoby
Journal of Chemical Information and Modeling 46(1), 254-263, ACS Publications, 2006
P. Ferrara, A. Curioni, E. Vangrevelinghe, T. Meyer, T. Mordasini, W. Andreoni, P. Acklin, E. Jacoby
Journal of Chemical Information and Modeling 46(1), 254-263, ACS Publications, 2006
The structure of the SiO/ Si (100) interface from a restraint-free search using computer simulations
D. Fischer, A. Curioni, S. Billeter, W. Andreoni
Applied Physics Letters88, 012101, 2006
D. Fischer, A. Curioni, S. Billeter, W. Andreoni
Applied Physics Letters88, 012101, 2006
Reply to Comment on "Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations"
C.A. Pignedoli, A. Curioni, W. Andreoni
ChemPhysChem 7(4), 801-802, Wiley Online Library, 2006
C.A. Pignedoli, A. Curioni, W. Andreoni
ChemPhysChem 7(4), 801-802, Wiley Online Library, 2006
2005
Car--Parrinello molecular dynamics on massively parallel computers
J{"u}rg Hutter, Aless Curioni, ro
ChemPhysChem 6(9), 1788--1793, Wiley Online Library, 2005
J{"u}rg Hutter, Aless Curioni, ro
ChemPhysChem 6(9), 1788--1793, Wiley Online Library, 2005
Electron Mobility Temperature Dependence of W/HfO2 Gate Stacks: The Role of the Interfacial Layer
A. Callegari, P. Jamison, D. Neumayer, F. McFeely, J. Shepard, W. Andreoni, A. Curioni, C. Pignedoli
Technical Report RC 23700, 2005
A. Callegari, P. Jamison, D. Neumayer, F. McFeely, J. Shepard, W. Andreoni, A. Curioni, C. Pignedoli
Technical Report RC 23700, 2005
Screening and Refinement of Protein Structures from Fold Recognition
R. Zhou, BD Silverman, G. Dent, A. Royyuru, A. Curioni, A. Logen
RECOMB2005, MIT
R. Zhou, BD Silverman, G. Dent, A. Royyuru, A. Curioni, A. Logen
RECOMB2005, MIT
HPCx: towards capability computing
M. Ashworth, I.J. Bush, M.F. Guest, A.G. Sunderland, S. Booth, J. Hein, L. Smith, K. Stratford, A. Curioni
Concurrency and Computation: Practice and Experience 17(10), 1329-1361, 2005
M. Ashworth, I.J. Bush, M.F. Guest, A.G. Sunderland, S. Booth, J. Hein, L. Smith, K. Stratford, A. Curioni
Concurrency and Computation: Practice and Experience 17(10), 1329-1361, 2005
Broken Inter-C60 Bonds as the Cause of Magnetism in Polymeric C60: A Density Functional Study Using C60 Dimers
J. Ribas-Arino, A. Curioni, W. Andreoni, J.J. Novoa
The Journal of Physical Chemistry A 109(23), 4979-4982, 2005
J. Ribas-Arino, A. Curioni, W. Andreoni, J.J. Novoa
The Journal of Physical Chemistry A 109(23), 4979-4982, 2005
Calculation of nonadiabatic couplings in density-functional theory
S.R. Billeter, A. Curioni
The Journal of Chemical Physics122, 034105, 2005
S.R. Billeter, A. Curioni
The Journal of Chemical Physics122, 034105, 2005
Disproving a silicon analog of an alkyne with the aid of topological analyses of the electronic structure and ab initio molecular dynamics calculations
C.A. Pignedoli, A. Curioni, W. Andreoni
ChemPhysChem 6(9), 1795-1799, Wiley Online Library, 2005
C.A. Pignedoli, A. Curioni, W. Andreoni
ChemPhysChem 6(9), 1795-1799, Wiley Online Library, 2005
Ab Initio Design of High-k Dielectrics: LaxY1-xAlO3
S.A. Shevlin, A. Curioni, W. Andreoni
Physical Review Letters 94(14), 146401, 2005
S.A. Shevlin, A. Curioni, W. Andreoni
Physical Review Letters 94(14), 146401, 2005
Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code
J. Hutter, A. Curioni
Parallel Computing 31(1), 1-17, Elsevier, 2005
J. Hutter, A. Curioni
Parallel Computing 31(1), 1-17, Elsevier, 2005
Early Experience with Scientific Applications on the Blue Gene/L Supercomputer
G. Almasi, G. Bhanot, D. Chen, M. Eleftheriou, B. Fitch, A. Gara, R. Germain, J. Gunnels, M. Gupta, P. Heidelberg, M. Pitman, J. Sexton, F. Suits, P. Vranas, B. Walkup, Y. Zhestkov, A. Curioni, W. Andreoni, et al.
Euro-Par 2005 Parallel Processing, pp. 560-570
CiteSeerX - Scientific Literature Digital Library and Search Engine [http://citeseerx.ist.psu.edu/oai2] (United States) ER
G. Almasi, G. Bhanot, D. Chen, M. Eleftheriou, B. Fitch, A. Gara, R. Germain, J. Gunnels, M. Gupta, P. Heidelberg, M. Pitman, J. Sexton, F. Suits, P. Vranas, B. Walkup, Y. Zhestkov, A. Curioni, W. Andreoni, et al.
Euro-Par 2005 Parallel Processing, pp. 560-570
CiteSeerX - Scientific Literature Digital Library and Search Engine [http://citeseerx.ist.psu.edu/oai2] (United States) ER
Car-Parrinello molecular dynamics on massively parallel computers
J. Hutter, A. Curioni
ChemPhysChem 6(9), 1788-1793, Wiley Online Library, 2005
J. Hutter, A. Curioni
ChemPhysChem 6(9), 1788-1793, Wiley Online Library, 2005
2004
Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields
A. Curioni, T. Mordasini, W. Andreoni
Journal of Computer-Aided Molecular Design 18(12), 773-784, Springer, 2004
A. Curioni, T. Mordasini, W. Andreoni
Journal of Computer-Aided Molecular Design 18(12), 773-784, Springer, 2004
Effects of nitridation on the characteristics of silicon dioxide: Dielectric and structural properties from ab initio calculations
D. Fischer, A. Curioni, S. Billeter, W. Andreoni
Physical Review Letters 92(23), 236405, APS, 2004
D. Fischer, A. Curioni, S. Billeter, W. Andreoni
Physical Review Letters 92(23), 236405, APS, 2004
Interface engineering for enhanced electron mobilities in W/HfO2 gate stacks
A. Callegari, P. Jamison, E. Carrier, S. Zafar, E. Gusev, V. Narayanan, C. D'Emic, D. Lacey, F.M. Feely, R. Jammy
IEEE International Electron Devices Meeting, 2004. IEDM Technical Digest, pp. 825-828
A. Callegari, P. Jamison, E. Carrier, S. Zafar, E. Gusev, V. Narayanan, C. D'Emic, D. Lacey, F.M. Feely, R. Jammy
IEEE International Electron Devices Meeting, 2004. IEDM Technical Digest, pp. 825-828
2003
The elusiveness of coffee aroma: New insights from a non-empirical approach
L.J. Munro, A. Curioni, W. Andreoni, C. Yeretzian, H. Watzke
Journal of Agricultural and Food Chemistry 51(10), 3092-3096, ACS Publications, 2003
L.J. Munro, A. Curioni, W. Andreoni, C. Yeretzian, H. Watzke
Journal of Agricultural and Food Chemistry 51(10), 3092-3096, ACS Publications, 2003
Decanethiols on gold: The structure of self-assembled monolayers unraveled with computer simulations
D. Fischer, A. Curioni, W. Andreoni
Langmuir 19(9), 3567-3571, ACS Publications, 2003
D. Fischer, A. Curioni, W. Andreoni
Langmuir 19(9), 3567-3571, ACS Publications, 2003
The binding mode of progesterone to its receptor deduced from molecular dynamics simulations
T. Mordasini, A. Curioni, R. Bursi, W. Andreoni
ChemBioChem 4(2-3), 155-161, Wiley Online Library, 2003
T. Mordasini, A. Curioni, R. Bursi, W. Andreoni
ChemBioChem 4(2-3), 155-161, Wiley Online Library, 2003
Efficient linear scaling geometry optimization and transition-state search for direct wavefunction optimization schemes in density functional theory using a plane-wave basis
S.R. Billeter, A. Curioni, W. Andreoni
Computational Materials Science 27(4), 437-445, Elsevier, 2003
S.R. Billeter, A. Curioni, W. Andreoni
Computational Materials Science 27(4), 437-445, Elsevier, 2003
Why Do Divalent Metal Ions Either Promote or Inhibit Enzymatic Reactions?
T. Mordasini, A. Curioni, W. Andreoni
Journal of Biological Chemistry 278(7), 4381-4384, ASBMB, 2003
T. Mordasini, A. Curioni, W. Andreoni
Journal of Biological Chemistry 278(7), 4381-4384, ASBMB, 2003
2002
Studies in the Assessment of Folding Quality for Protein Modeling and Structure Prediction
B. Robson, T. Mordasini, A. Curioni
Journal of Proteome Research 1(2), 115-133, ACS Publications, 2002
B. Robson, T. Mordasini, A. Curioni
Journal of Proteome Research 1(2), 115-133, ACS Publications, 2002
Chemisorption on small clusters: can vertical detachment energy measurements provide chemical information? H on Au as a case study
D. Fischer, W. Andreoni, A. Curioni, H. Grönbeck, S. Burkart, G. Ganteför
Chemical Physics Letters 361(5), 389-396, Elsevier, 2002
D. Fischer, W. Andreoni, A. Curioni, H. Grönbeck, S. Burkart, G. Ganteför
Chemical Physics Letters 361(5), 389-396, Elsevier, 2002
N-type organic thin-film transistor with high field-effect mobility based on a N, N'2 -dialkyl-3, 4, 9, 10-perylene tetracarboxylic diimide derivative
P.R.L. Malenfant, C.D. Dimitrakopoulos, J.D. Gelorme, L.L. Kosbar, T.O. Graham, A. Curioni, W. Andreoni
Applied Physics Letters 80(14), 2517-2519, AIP, 2002
P.R.L. Malenfant, C.D. Dimitrakopoulos, J.D. Gelorme, L.L. Kosbar, T.O. Graham, A. Curioni, W. Andreoni
Applied Physics Letters 80(14), 2517-2519, AIP, 2002
2001
DFT-based molecular dynamics as a new tool for computational biology: First applications and perspective
W. Andreoni, A. Curioni, T. Mordasini
IBM Journal of Research and Development 45(3.4), 397-407, IBM, 2001
W. Andreoni, A. Curioni, T. Mordasini
IBM Journal of Research and Development 45(3.4), 397-407, IBM, 2001
Computer simulations for organic light-emitting diodes
A. Curioni, W. Andreoni
IBM Journal of Research and Development 45(1), 101-113, IBM, 2001
A. Curioni, W. Andreoni
IBM Journal of Research and Development 45(1), 101-113, IBM, 2001
Blue Gene: a vision for protein science using a petaflop supercomputer
Frances Allen, G Almasi, Wanda Andreoni, D Beece, Bruce J. Berne, A Bright, Jose Brunheroto, Calin Cascaval, J Castanos, Paul Coteus
IBM Systems Journal 40(2), 310-327, IBM, 2001
Frances Allen, G Almasi, Wanda Andreoni, D Beece, Bruce J. Berne, A Bright, Jose Brunheroto, Calin Cascaval, J Castanos, Paul Coteus
IBM Systems Journal 40(2), 310-327, IBM, 2001
2000
Density-Functional Theory and Car-Parinello Study of Electronic, Structural, and Dynamical Properties of the Hexapyrrole Molecule
R. Colle, A. Curioni
The Journal of Physical Chemistry A 104(37), 8546-8550, ACS Publications, 2000
R. Colle, A. Curioni
The Journal of Physical Chemistry A 104(37), 8546-8550, ACS Publications, 2000
First-principles molecular dynamics simulations of H2O on α-Al2O3 (0001)
KC Hass, WF Schneider, A. Curioni, W. Andreoni
The Journal of Physical Chemistry B 104(23), 5527-5540, ACS Publications, 2000
KC Hass, WF Schneider, A. Curioni, W. Andreoni
The Journal of Physical Chemistry B 104(23), 5527-5540, ACS Publications, 2000
The organic-cathode interface in Alq3-based organic light-emitting devices: New insights from ab-initio molecular dynamics
A. Curioni, W. Andreoni
Synthetic Metals111, 299-301, Elsevier, 2000
A. Curioni, W. Andreoni
Synthetic Metals111, 299-301, Elsevier, 2000
New advances in chemistry and materials science with CPMD and parallel computing
W. Andreoni, A. Curioni
Parallel Computing 26(7), 819-842, Elsevier, 2000
W. Andreoni, A. Curioni
Parallel Computing 26(7), 819-842, Elsevier, 2000
Density functional theory approach to thiols and disulfides on gold: Au (111) surface and clusters
W. Andreoni, A. Curioni, H. Grönbeck
International Journal of Quantum Chemistry 80(4-5), 598-608, Wiley Online Library, 2000
W. Andreoni, A. Curioni, H. Grönbeck
International Journal of Quantum Chemistry 80(4-5), 598-608, Wiley Online Library, 2000
Thiols and disulfides on the Au (111) surface: The headgroup-gold interaction
H. Grönbeck, A. Curioni, W. Andreoni
Journal of the American Chemical Society 122(16), 3839-3842, ACS Publications, 2000
H. Grönbeck, A. Curioni, W. Andreoni
Journal of the American Chemical Society 122(16), 3839-3842, ACS Publications, 2000
1999
Metal-Alq3 complexes: The nature of the chemical bonding
A. Curioni, W. Andreoni
Journal of the American Chemical Society 121(36), 8216--8220, ACS Publications, 1999
A. Curioni, W. Andreoni
Journal of the American Chemical Society 121(36), 8216--8220, ACS Publications, 1999
1998
Atom-resolved electronic spectra for Alq3 from theory and experiment
A Curioni, W Andreoni, R Treusch, FJ Himpsel, E Haskal, P Seidler, Clemens Heske, Sandeep Kakar, T Van Buuren, Louis J Terminello
Applied Physics Letters 72(13), 1575-1577, 1998
A Curioni, W Andreoni, R Treusch, FJ Himpsel, E Haskal, P Seidler, Clemens Heske, Sandeep Kakar, T Van Buuren, Louis J Terminello
Applied Physics Letters 72(13), 1575-1577, 1998
The Electronic Structure of C59N and Its AxC59N (A= K, Rb, Cs) Salts from High Energy Spectroscopy
MS Golden, T. Pichler, M. Knupfer, R. Friedlein, S. Haffner, J. Fink, W. Andreoni, A. Curioni, M. Keshavarz-K, C. Bellavia-Lund
Order501, 969, University of Groningen. Stratingh Institute, 1998
MS Golden, T. Pichler, M. Knupfer, R. Friedlein, S. Haffner, J. Fink, W. Andreoni, A. Curioni, M. Keshavarz-K, C. Bellavia-Lund
Order501, 969, University of Groningen. Stratingh Institute, 1998
First-Principles Molecular Dynamics Studies of H2O Adsorption on α-Al2O3 (0001)
KC Hass, WF Schneider, A. Curioni, W. Andreoni
APS March Meeting Abstracts, pp. 1908, 1998
KC Hass, WF Schneider, A. Curioni, W. Andreoni
APS March Meeting Abstracts, pp. 1908, 1998
Density-functional theory study of electronic and structural properties of doped polypyrroles
R. Colle, A. Curioni
Journal of the American Chemical Society 120(19), 4832-4839, ACS Publications, 1998
R. Colle, A. Curioni
Journal of the American Chemical Society 120(19), 4832-4839, ACS Publications, 1998
Alq3: ab initio calculations of its structural and electronic properties in neutral and charged states
A. Curioni, M. Boero, W. Andreoni
Chemical Physics Letters 294(4-5), 263-271, Elsevier, 1998
A. Curioni, M. Boero, W. Andreoni
Chemical Physics Letters 294(4-5), 263-271, Elsevier, 1998
Ab initio approach to the structure and dynamics of metallofullerenes
W. Andreoni, A. Curioni
Applied Physics A: Materials Science & Processing 66(3), 299-306, Springer, 1998
W. Andreoni, A. Curioni
Applied Physics A: Materials Science & Processing 66(3), 299-306, Springer, 1998
The chemistry of water on alumina surfaces: Reaction dynamics from first principles
K.C. Hass, W.F. Schneider, A. Curioni, W. Andreoni
Science 282(5387), 265-268, American Association for the Advancement of Science, 1998
K.C. Hass, W.F. Schneider, A. Curioni, W. Andreoni
Science 282(5387), 265-268, American Association for the Advancement of Science, 1998
1997
Alq3 Based LEDs: Structural, Electronic and Vibrational Properties from ab-initio Calculations
A. Curioni
APS Meeting Abstracts, 1997
A. Curioni
APS Meeting Abstracts, 1997
On-Ball Doping of Fullerenes: The Electronic Structure of C59N Dimers from Experiment and Theory
T. Pichler, M. Knupfer, M.S. Golden, S. Haffner, R. Friedlein, J. Fink, W. Andreoni, A. Curioni, M. Keshavarz-K, C. Bellavia-Lund
Physical Review Letters 78(22), 4249-4252, 1997
T. Pichler, M. Knupfer, M.S. Golden, S. Haffner, R. Friedlein, J. Fink, W. Andreoni, A. Curioni, M. Keshavarz-K, C. Bellavia-Lund
Physical Review Letters 78(22), 4249-4252, 1997
Density functional theory-based molecular dynamics simulation of acid-catalyzed chemical reactions in liquid trioxane
A. Curioni, M. Sprik, W. Andreoni, H. Schiffer, J. Hutter, M. Parrinello
Journal of the American Chemical Society 119(31), 7218-7229, ACS Publications, 1997
A. Curioni, M. Sprik, W. Andreoni, H. Schiffer, J. Hutter, M. Parrinello
Journal of the American Chemical Society 119(31), 7218-7229, ACS Publications, 1997
Chemical shifts of diamagnetic azafullerenes: C59N2 and Cb59 HN
M. Buehl, A. Curioni, W. Andreoni
Chemical Physics Letters 274(1), 231-234, 1997
M. Buehl, A. Curioni, W. Andreoni
Chemical Physics Letters 274(1), 231-234, 1997
Lithium-aluminum contacts for organic light-emitting devices
E. Haskal, A. Curioni, P.F. Seidler, W. Andreoni
Applied Physics Letters 71(9), 1151-1153, AIP, 1997
E. Haskal, A. Curioni, P.F. Seidler, W. Andreoni
Applied Physics Letters 71(9), 1151-1153, AIP, 1997
1996
Freedom and constraints of a metal atom encapsulated in fullerene cages
Wanda Andreoni, Alessandro Curioni
Physical Review Letters 77(5), 834, APS, 1996
Wanda Andreoni, Alessandro Curioni
Physical Review Letters 77(5), 834, APS, 1996
Quantum-Dot Arrays: Simulation Results Toward Analog Computing
JC Wells, J. Barhen, Y. Braiman, V. Protopopescu, DJ Dean, T. Papenbrock, W. Andreoni, A. Curioni
Center of Engineering Science Advanced Research, Computer Science and Mathematics Division, Physics Division, Oak Ridge National Laboratory, 1996
JC Wells, J. Barhen, Y. Braiman, V. Protopopescu, DJ Dean, T. Papenbrock, W. Andreoni, A. Curioni
Center of Engineering Science Advanced Research, Computer Science and Mathematics Division, Physics Division, Oak Ridge National Laboratory, 1996
Theory of (La, Y) Endohedrally Doped Fullerenes: The Past and the Present
W. Andreoni, A. Curioni
NATO ASI Series E Applied Sciences-Advanced Study Institute316, 183-198, 1996
W. Andreoni, A. Curioni
NATO ASI Series E Applied Sciences-Advanced Study Institute316, 183-198, 1996
On the Crystal Structure of Azafullerene (C59N)2
CM Brown, L. Cristofolini, K. Kordatos, K. Prassides, C. Bellavia, R. Gonzalez, M. Keshavarz-K, F. Wudl, AK Cheetham, JP Zhang, others
Chemistry of Materials 8(11), 2548-2550, 1996
CM Brown, L. Cristofolini, K. Kordatos, K. Prassides, C. Bellavia, R. Gonzalez, M. Keshavarz-K, F. Wudl, AK Cheetham, JP Zhang, others
Chemistry of Materials 8(11), 2548-2550, 1996
Unconventional bonding of azafullerenes: Theory and experiment
W. Andreoni, A. Curioni, K. Holczer, K. Prassides, M. Keshavarz-K, J.C. Hummelen, F. Wudl
Journal of the American Chemical Society 118(45), 11335-11336, 1996
W. Andreoni, A. Curioni, K. Holczer, K. Prassides, M. Keshavarz-K, J.C. Hummelen, F. Wudl
Journal of the American Chemical Society 118(45), 11335-11336, 1996
1995
C61H2 in Molecular and Solid Phases: Density-Functional Approach to Structural and Electronic Properties
A. Curioni, P. Giannozzi, J. Hutter, W. Andreoni
The Journal of Physical Chemistry 99(12), 4008-4014, 1995
A. Curioni, P. Giannozzi, J. Hutter, W. Andreoni
The Journal of Physical Chemistry 99(12), 4008-4014, 1995
Structure and bonding in cisplatin and other Pt (II) complexes
P. Carloni, W. Andreoni, J. Hutter, A. Curioni, P. Giannozzi, M. Parrinello
Chemical Physics Letters 234(1), 50-56, Elsevier, 1995
P. Carloni, W. Andreoni, J. Hutter, A. Curioni, P. Giannozzi, M. Parrinello
Chemical Physics Letters 234(1), 50-56, Elsevier, 1995
1994
Density-functional-theory-based molecular dynamics study of 1, 3, 5-trioxane and 1, 3-dioxolane protolysis
A. Curioni, W. Andreoni, J. Hutter, H. Schiffer, M. Parrinello
Journal of the American Chemical Society 116(25), 11251-11255, ACS Publications, 1994
A. Curioni, W. Andreoni, J. Hutter, H. Schiffer, M. Parrinello
Journal of the American Chemical Society 116(25), 11251-11255, ACS Publications, 1994