Michele Parrinello: search on Z-Library

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1

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

Behler, Jörg, Parrinello, Michele

Journal:

Physical Review Letters

Year:

2007

Language:

english

File:

PDF, 249 KB

english, 2007

2

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

Barducci, Alessandro, Bussi, Giovanni, Parrinello, Michele

Journal:

Physical Review Letters

Year:

2008

Language:

english

File:

PDF, 1.11 MB

english, 2008

3

Dissociation Mechanism of Acetic Acid in Water

Park, Jung Mee, Laio, Alessandro, Iannuzzi, Marcella, Parrinello, Michele

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 147 KB

english, 2006

4

Equilibrium Free Energies from Nonequilibrium Metadynamics

Bussi, Giovanni, Laio, Alessandro, Parrinello, Michele

Journal:

Physical Review Letters

Year:

2006

Language:

english

File:

PDF, 118 KB

english, 2006

5

The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates

Hassanali, Ali A., Cuny, Jérôme, Ceriotti, Michele, Pickard, Chris J., Parrinello, Michele

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 4.45 MB

english, 2012

6

General and efficient algorithms for obtaining maximally localized Wannier functions

Berghold, Gerd, Mundy, Christopher J., Romero, Aldo H., Hutter, Jürg, Parrinello, Michele

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 102 KB

english, 2000

7

A hybrid Gaussian and plane wave density functional scheme

LIPPERT, By GERALD, PARRINELLO, JURG HUTTER and MICHELE

Journal:

Molecular Physics

Year:

1997

Language:

english

File:

PDF, 257 KB

english, 1997

8

Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics

Iannuzzi, Marcella, Laio, Alessandro, Parrinello, Michele

Journal:

Physical Review Letters

Year:

2003

Language:

english

File:

PDF, 278 KB

english, 2003

9

First Principles Molecular Dynamics Study of Ziegler−Natta Heterogeneous Catalysis

Boero, Mauro, Parrinello, Michele, Terakura, Kiyoyuki

Journal:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 142 KB

english, 1998

10

Infinite-order cumulant expansion for spins

Parrinello, Michele, Arai, Tadashi

Journal:

Physical Review B

Year:

1974

Language:

english

File:

PDF, 1.16 MB

english, 1974

11

Correlations among Hydrogen Bonds in Liquid Water

Raiteri, Paolo, Laio, Alessandro, Parrinello, Michele

Journal:

Physical Review Letters

Year:

2004

Language:

english

File:

PDF, 255 KB

english, 2004

12

Urea homogeneous nucleation mechanism is solvent dependent

Salvalaglio, Matteo, Mazzotti, Marco, Parrinello, Michele

Journal:

Faraday Discussions

Year:

2015

Language:

english

File:

PDF, 2.55 MB

english, 2015

13

and

Andreoni, Wanda, Giannozzi, Paolo, Parrinello, Michele

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 1.41 MB

english, 1995

14

Si(111):Na: Structural and electronic properties from ab initio molecular dynamics

Moullet, Isabelle, Andreoni, Wanda, Parrinello, Michele

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 246 KB

english, 1992

15

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

Ceriotti, Michele, Bussi, Giovanni, Parrinello, Michele

Journal:

Physical Review Letters

Year:

2009

Language:

english

File:

PDF, 249 KB

english, 2009

16

Canonical sampling through velocity rescaling

Bussi, Giovanni, Donadio, Davide, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 455 KB

english, 2007

17

Langevin Equation with Colored Noise for Constant-Temperature Molecular Dynamics Simulations

Ceriotti, Michele, Bussi, Giovanni, Parrinello, Michele

Journal:

Physical Review Letters

Year:

2009

Language:

english

File:

PDF, 306 KB

english, 2009

18

Controlling and Predicting Crystal Shapes: The Case of Urea

Salvalaglio, Matteo, Vetter, Thomas, Mazzotti, Marco, Parrinello, Michele

Journal:

Angewandte Chemie International Edition

Year:

2013

Language:

english

File:

PDF, 2.03 MB

english, 2013

19

Car—Parrinello study of Ziegler—Natta heterogeneous catalysis: stability and destabilization problems of the active site models

BOERO, MAURO, PARRINELLO, MICHELE, TERAKURA, KIYOYUKI, WEISS, HORST

Journal:

Molecular Physics

Year:

2002

Language:

english

File:

PDF, 712 KB

english, 2002

20

Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics

Kühne, Thomas D., Krack, Matthias, Mohamed, Fawzi R., Parrinello, Michele

Journal:

Physical Review Letters

Year:

2007

Language:

english

File:

PDF, 254 KB

english, 2007

21

Structure and Chemical Activity of Point Defects on MgCl 2 (001) Surface

Costuas, Karine, Parrinello, Michele

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 224 KB

english, 2002

22

First-Principles Molecular Dynamics Simulations of Disordered Materials

Car, Roberto, Parrinello, Michele

Journal:

Europhysics News

Year:

1989

File:

PDF, 1.30 MB

1989

23

Molecular Dynamics Study of the Solvation of Calcium Carbonate in Water

Bruneval, Fabien, Donadio, Davide, Parrinello, Michele

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 303 KB

english, 2007

24

Electronic structure of the Cu, Zn superoxide dismutase active site and its interactions with the substrate

Carloni, Paolo, Bloechl, Peter E., Parrinello, Michele

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 3.71 MB

english, 1995

25

First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System.

Boero, Mauro, Terakura, Kiyoyuki, Parrinello, Michele

Journal:

International Journal of Molecular Sciences

Year:

2002

Language:

english

File:

PDF, 373 KB

english, 2002

26

Structural, electronic, and bonding properties of liquid water from first principles

Silvestrelli, Pier Luigi, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 373 KB

english, 1999

27

Nucleation mechanism for the direct graphite-to-diamond phase transition

Khaliullin, Rustam Z., Eshet, Hagai, Kühne, Thomas D., Behler, Jörg, Parrinello, Michele

Journal:

Nature Materials

Year:

2011

Language:

english

File:

PDF, 806 KB

english, 2011

28

A First Principles Exploration of a Variety of Active Surfaces and Catalytic Sites in Ziegler−Natta Heterogeneous Catalysis

Boero, Mauro, Parrinello, Michele, Weiss, Horst, Hüffer, Stephan

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 508 KB

english, 2001

29

Ab initio quality neural-network potential for sodium

Eshet, Hagai, Khaliullin, Rustam Z., Kühne, Thomas D., Behler, Jörg, Parrinello, Michele

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 237 KB

english, 2010

30

Metadynamics studies of crystal nucleation

Giberti, Federico, Salvalaglio, Matteo, Parrinello, Michele

Journal:

Year:

2015

Language:

english

File:

PDF, 1.02 MB

english, 2015

31

Colored-Noise Thermostats à la Carte

Ceriotti, Michele, Bussi, Giovanni, Parrinello, Michele

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 1.24 MB

english, 2010

32

Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations

Jörg Behler, Roman Martoňák, Davide Donadio, Michele Parrinello

Journal:

physica status solidi (b)

Year:

2008

Language:

english

File:

PDF, 1.04 MB

english, 2008

33

The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water

Giberti, Federico, Hassanali, Ali A., Ceriotti, Michele, Parrinello, Michele

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 2.97 MB

english, 2014

34

Proton transfer through the water gossamer

Hassanali, Ali, Giberti, Federico, Cuny, Jérôme, Kühne, Thomas D., Parrinello, Michele

Journal:

Proceedings of the National Academy of Sciences

Year:

2013

Language:

english

File:

PDF, 1.36 MB

english, 2013

35

Compton scattering and the character of the hydrogen bond in ice I[sub h]

Romero, Aldo H., Silvestrelli, Pier Luigi, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 660 KB

english, 2001

36

10.1038/17579

Marx, Dominik, Tuckerman, Mark E., Hutter, Jürg, Parrinello, Michele

Journal:

Year:

1999

Language:

english

File:

PDF, 475 KB

english, 1999

37

A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions †

Ensing, Bernd, Laio, Alessandro, Parrinello, Michele, Klein, Michael L.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 657 KB

english, 2005

38

Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential

Behler, Jörg, Martoňák, Roman, Donadio, Davide, Parrinello, Michele

Journal:

Physical Review Letters

Year:

2008

Language:

english

File:

PDF, 1.02 MB

english, 2008

39

Simulation of structural phase transitions by metadynamics

Martoňák, Roman, Laio, Alessandro, Bernasconi, Marco, Ceriani, Chiara, Raiteri, Paolo, Zipoli, Federico, Parrinello, Michele

Journal:

Zeitschrift für Kristallographie

Year:

2005

Language:

english

File:

PDF, 436 KB

english, 2005

40

First Principles Study of Propene Polymerization in Ziegler−Natta Heterogeneous Catalysis

Boero, Mauro, Parrinello, Michele, Hüffer, Stephan, Weiss, Horst

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 178 KB

english, 2000

41

Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution

Ahlawat, Paramvir, Dar, M. Ibrahim, Piaggi, Pablo, Grätzel, Michael, Parrinello, Michele, Rothlisberger, Ursula

Journal:

Chemistry of Materials

Year:

2019

File:

PDF, 56.43 MB

2019

42

Structural and Electronic Properties of Amorphous Carbon

Galli, Giulia, Martin, Richard M., Car, Roberto, Parrinello, Michele

Journal:

Physical Review Letters

Year:

1989

Language:

english

File:

PDF, 191 KB

english, 1989

43

Efficient and general algorithms for path integral Car–Parrinello molecular dynamics

Tuckerman, Mark E., Marx, Dominik, Klein, Michael L., Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 465 KB

english, 1996

44

Accurate sampling using Langevin dynamics

Bussi, Giovanni, Parrinello, Michele

Journal:

Physical Review E

Year:

2007

Language:

english

File:

PDF, 300 KB

english, 2007

45

Zero-point-motion effects on the structure of

Kohanoff, Jorge, Andreoni, Wanda, Parrinello, Michele

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 133 KB

english, 1992

46

Analyzing and Driving Cluster Formation in Atomistic Simulations

Tribello, Gareth A., Giberti, Federico, Sosso, Gabriele C., Salvalaglio, Matteo, Parrinello, Michele

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 3.85 MB

english, 2017

47

A Cannibalistic Approach to Grand Canonical Crystal Growth

Karmakar, Tarak, Piaggi, Pablo M., Perego, Claudio, Parrinello, Michele

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 1.14 MB

english, 2018

48

Probing the Mechanical Properties of Hybrid Inorganic–Organic Frameworks: A Computational and Experimental Study

Monica Kosa, Jin-Chong Tan, Crystal A. Merrill, Matthias Krack, Anthony K. Cheetham, Michele Parrinello

Journal:

Year:

2010

Language:

english

File:

PDF, 606 KB

english, 2010

49

A chirality-based metrics for free-energy calculations in biomolecular systems

Adriana Pietropaolo, Davide Branduardi, Massimiliano Bonomi, Michele Parrinello

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.48 MB

english, 2011

50

Efficient stochastic thermostatting of path integral molecular dynamics

Ceriotti, Michele, Parrinello, Michele, Markland, Thomas E., Manolopoulos, David E.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 495 KB

english, 2010

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