Alessandro Curioni  Alessandro Curioni photo       

contact information

IBM Fellow, Vice President Europe and Director IBM Research - Zurich
Zurich Research Laboratory, Switzerland
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2016

Structural origin of resistance drift in amorphous GeTe
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


2015

Fast Exponential Computation on SIMD Architectures
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

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 Systems, 2015

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

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


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

Scalable Large Scale Graph Analytics
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

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

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

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

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


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

Rebasing I/O for Scientific Computing: Leveraging Storage Class Memory in an IBM BlueGene/Q Supercomputer
Felix Sch{"u}rmann, Fabien Delalondre, Pramod S Kumbhar, John Biddiscombe, Miguel Gila, Davide Tacchella, Aless Curioni, ro, Bernard Metzler, Peter Morjan, Joachim Fenkes, others
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

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

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

Reactive potential for the study of phase-change materials: GeTe
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

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

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

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

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

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

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


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)

Low-cost data uncertainty quantification
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

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

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


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

Multiscale Quantum Simulation of Resistance Switching in Amorphous Carbon
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

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

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

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

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


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



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

Toward architecture aware graph partitioning
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

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

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

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

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

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

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

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


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

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

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

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

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



A new energy aware performance metric
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

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

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

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

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

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


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

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

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

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

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

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


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

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

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

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

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

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


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

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

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



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

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


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

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

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

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


Anomalous behavior of the dielectric constant of hafnium silicates
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

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

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

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



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

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


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

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

Calculation of nonadiabatic couplings in density-functional theory
S.R. Billeter, A. Curioni
The Journal of Chemical Physics122, 034105, 2005


Ab Initio Design of High-k Dielectrics: LaxY1-xAlO3
S.A. Shevlin, A. Curioni, W. Andreoni
Physical Review Letters 94(14), 146401, 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

Car-Parrinello molecular dynamics on massively parallel computers
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


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


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

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

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


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


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

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

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


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

Computer simulations for organic light-emitting diodes
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


2000


Ab initio simulations of Alq3 based OLEDs
A. Curioni
APS Meeting Abstracts, pp. 21001, 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


New advances in chemistry and materials science with CPMD and parallel computing
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

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


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


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

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

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

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

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

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

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


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

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

Chemical shifts of diamagnetic azafullerenes: C59N2 and Cb59 HN
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


1996

Freedom and constraints of a metal atom encapsulated in fullerene cages
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

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

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

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


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

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


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