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1

Nonequilibrium free-energy calculation of solids using LAMMPS

Freitas, Rodrigo, Asta, Mark, de Koning, Maurice

Journal:

Computational Materials Science

Année:

2016

Langue:

english

Fichier:

PDF, 715 KB

english, 2016

2

Nonequilibrium free-energy calculations of fluids using LAMMPS

Paula Leite, Rodolfo, de Koning, Maurice

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 2.27 MB

english, 2019

3

Mst4 and Ezrin Induce Brush Borders Downstream of the Lkb1/Strad/Mo25 Polarization Complex

Jean Paul ten Klooster, Marnix Jansen, Jin Yuan, Viola Oorschot, Harry Begthel, Valeria Di Giacomo, Frédéric Colland, John de Koning, Madelon M. Maurice, Peter Hornbeck, Hans Clevers

Journal:

Developmental Cell

Année:

2009

Langue:

english

Fichier:

PDF, 1.80 MB

english, 2009

4

Adaptive importance sampling Monte Carlo simulation of rare transition events

de Koning, Maurice, Cai, Wei, Sadigh, Babak, Oppelstrup, Tomas, Kalos, Malvin H., Bulatov, Vasily V.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 520 KB

english, 2005

5

Vacancy Interaction with Dislocations in Silicon: The Shuffle-Glide Competition

Justo, João F., de Koning, Maurice, Cai, Wei, Bulatov, Vasily V.

Journal:

Physical Review Letters

Année:

2000

Langue:

english

Fichier:

PDF, 72 KB

english, 2000

6

Single-simulation determination of phase boundaries: A dynamic Clausius–Clapeyron integration method

de Koning, Maurice, Antonelli, Alex, Yip, Sidney

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 366 KB

english, 2001

7

Optimized Free-Energy Evaluation Using a Single Reversible-Scaling Simulation

de Koning, Maurice, Antonelli, A., Yip, Sidney

Journal:

Physical Review Letters

Année:

1999

Langue:

english

Fichier:

PDF, 64 KB

english, 1999

8

Anomalous Diffusion of Water Molecules at Grain Boundaries in Ice I h

Moreira, Pedro A. F. P., Veiga, Roberto Gomes de Aguiar, Ribeiro, Ingrid de Almeida, Freitas, Rodrigo, Helfferich, Julian, de Koning, Maurice

Journal:

Physical Chemistry Chemical Physics

Année:

2018

Langue:

english

Fichier:

PDF, 9.23 MB

english, 2018

9

Multiscale model of the role of grain boundary structures in the dynamic intergranular failure of polycrystal aggregates

Galvis, Andres F., Santos-FlÃ³rez, Pedro A., Sollero, Paulo, de Koning, Maurice, Wrobel, Luiz C.

Journal:

Computer Methods in Applied Mechanics and Engineering

Année:

2020

Langue:

english

Fichier:

PDF, 5.28 MB

english, 2020

10

Point defect interaction with dislocations in silicon

João F Justo, Maurice de Koning, Wei Cai, Vasily V Bulatov

Journal:

Materials Science and Engineering: A

Année:

2001

Langue:

english

Fichier:

PDF, 111 KB

english, 2001

11

Zero-Point Vacancy Concentration in

Renato Pessoa, Maurice de Koning, Silvio Antonio Vitiello

Journal:

Journal of Statistical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 382 KB

english, 2009

12

First-principles modeling of lattice defects: advancing our insight into the structure-properties relationship of ice

Maurice de Koning

Journal:

Scientific Modeling and Simulation SMNS

Année:

2008

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2008

13

Dynamics near a liquid-liquid phase transition in a non-tetrahedral liquid: The case of gallium

Cajahuaringa, Samuel, de Koning, Maurice, Antonelli, Alex

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 2.09 MB

english, 2012

14

Endovascular abdominal aortic aneurysm repair complicated by spondylodiscitis and iliaco-enteral fistula

Heleen D. de Koning, Steven M.M. van Sterkenburg, Maurice E.N. Pierie, Michel M.P.J. Reijnen

Journal:

Journal of Vascular Surgery

Année:

2008

Langue:

english

Fichier:

PDF, 384 KB

english, 2008

15

Theoretical evidence for a first-order liquid-liquid phase transition in gallium

Carvajal Jara, Diego Alejandro, Fontana Michelon, Mateus, Antonelli, Alex, de Koning, Maurice

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 658 KB

english, 2009

16

Trapping of Hydrochloric and Hydrofluoric Acid at Vacancies on and underneath the Ice I h Basal-Plane Surface

Pinheiro Moreira, Pedro Augusto Franco, de Koning, Maurice

Journal:

Journal of Physical Chemistry A

Année:

2013

Langue:

english

Fichier:

PDF, 2.17 MB

english, 2013

17

Theoretical study of the thermodynamic and kinetic properties of self-interstitials in aluminum and nickel

Ramos de Debiaggi, Susana, de Koning, Maurice, Monti, Ana María

Journal:

Physical Review B

Année:

2006

Langue:

english

Fichier:

PDF, 114 KB

english, 2006

18

Importance sampling of rare transition events in Markov processes

Cai, Wei, Kalos, Malvin H., de Koning, Maurice, Bulatov, Vasily V.

Journal:

Physical Review E

Année:

2002

Langue:

english

Fichier:

PDF, 184 KB

english, 2002

19

A step toward the reactivation of aged cholinesterases – Crystal structure of ligands binding to aged human butyrylcholinesterase

Wandhammer, Marielle, de Koning, Martijn, van Grol, Marco, Loiodice, Mélanie, Saurel, Laura, Noort, Daan, Goeldner, Maurice, Nachon, Florian

Journal:

Chemico-Biological Interactions

Année:

2013

Langue:

english

Fichier:

PDF, 436 KB

english, 2013

20

Hepatocyte-specific Dyrk1a gene transfer rescues plasma apolipoprotein A-I levels and aortic Akt/GSK3 pathways in hyperhomocysteinemic mice

Tlili, Asma, Jacobs, Frank, de Koning, Leanne, Mohamed, Sirine, Bui, Linh-Chi, Dairou, Julien, Belin, Nicole, Ducros, Véronique, Dubois, Thierry, Paul, Jean-Louis, Delabar, Jean-Maurice, De Geest, Bar

Journal:

Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease

Année:

2013

Langue:

english

Fichier:

PDF, 1.11 MB

english, 2013

21

Ideal Shear Strength of a Quantum Crystal

Borda, Edgar Josué Landinez, Cai, Wei, de Koning, Maurice

Journal:

Physical Review Letters

Année:

2014

Langue:

english

Fichier:

PDF, 515 KB

english, 2014

22

On the Trapping of Bjerrum Defects in Ice I h : The Case of the Molecular Vacancy

de Koning, Maurice, Antonelli, Alex

Journal:

Journal of Physical Chemistry B

Année:

2007

Langue:

english

Fichier:

PDF, 239 KB

english, 2007

23

symmetry

de Koning, Maurice, Antonelli, Alex, Jara, Diego Alejandro Carvajal

Journal:

Physical Review B

Année:

2009

Langue:

english

Fichier:

PDF, 219 KB

english, 2009

24

Minimizing Boundary Reflections in Coupled-Domain Simulations

Cai, Wei, de Koning, Maurice, Bulatov, Vasily V., Yip, Sidney

Journal:

Physical Review Letters

Année:

2000

Langue:

english

Fichier:

PDF, 96 KB

english, 2000

25

Structure and energetics of extended defects in ice I

Silva Junior, Domingos L., de Koning, Maurice

Journal:

Physical Review B

Année:

2012

Langue:

english

Fichier:

PDF, 946 KB

english, 2012

26

Atomistic calculation of vacancy-formation free energies by reversible vacancy creation

de Koning, Maurice, Ramos de Debiaggi, Susana, Monti, Ana M.

Journal:

Physical Review B

Année:

2004

Langue:

english

Fichier:

PDF, 107 KB

english, 2004

27

Atomistic prediction of equilibrium vacancy concentrations in

de Koning, Maurice, Miranda, Caetano R., Antonelli, Alex

Journal:

Physical Review B

Année:

2002

Langue:

english

Fichier:

PDF, 94 KB

english, 2002

28

He: Path-integral Monte Carlo results versus experiment

Ardila, Luis Aldemar Peña, Vitiello, Silvio A., de Koning, Maurice

Journal:

Physical Review B

Année:

2011

Langue:

english

Fichier:

PDF, 295 KB

english, 2011

29

Dislocation Mobility in a Quantum Crystal: The Case of Solid

Pessoa, Renato, Vitiello, S. A., de Koning, Maurice

Journal:

Physical Review Letters

Année:

2010

Langue:

english

Fichier:

PDF, 714 KB

english, 2010

30

Revisiting dynamics near a liquid-liquid phase transition in Si and Ga: The fragile-to-strong transition

Cajahuaringa, Samuel, de Koning, Maurice, Antonelli, Alex

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.23 MB

english, 2013

31

Optimizing the driving function for nonequilibrium free-energy calculations in the linear regime: A variational approach

de Koning, Maurice

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 331 KB

english, 2005

32

Comment on “Quantum Thermal Bath for Molecular Dynamics Simulation”

Barrozo, Alexandre H., de Koning, Maurice

Journal:

Physical Review Letters

Année:

2011

Langue:

english

Fichier:

PDF, 79 KB

english, 2011

33

He: Path-integral Monte Carlo results versus experiment [Phys. Rev. B 84 , 094119 (2011)]

Ardila, Luis Aldemar Peña, Vitiello, Silvio A., de Koning, Maurice

Journal:

Physical Review B

Année:

2012

Langue:

english

Fichier:

PDF, 33 KB

english, 2012

34

Orientational Defects in Ice Ih: An Interpretation of Electrical Conductivity Measurements

de Koning, Maurice, Antonelli, Alex, da Silva, Antonio J. R., Fazzio, A.

Journal:

Physical Review Letters

Année:

2006

Langue:

english

Fichier:

PDF, 415 KB

english, 2006

35

Anomalous Dislocation Multiplication in FCC Metals

de Koning, Maurice, Cai, Wei, Bulatov, Vasily V.

Journal:

Physical Review Letters

Année:

2003

Langue:

english

Fichier:

PDF, 580 KB

english, 2003

36

Structure and Energetics of Molecular Point Defects in Ice

de Koning, Maurice, Antonelli, Alex, da Silva, Antonio J. R., Fazzio, A.

Journal:

Physical Review Letters

Année:

2006

Langue:

english

Fichier:

PDF, 392 KB

english, 2006

37

Acute Intake of Plant Stanol Esters Induces Changes in Lipid and Lipoprotein Metabolism-Related Gene Expression in the Liver and Intestines of Mice

De Smet, Els, Mensink, Ronald P., Konings, Maurice, Brufau, Gemma, Groen, Albert K., Havinga, Rick, Schonewille, Marleen, Kerksiek, Anja, Lütjohann, Dieter, Plat, Jogchum

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 770 KB

english, 2015

38

Modelling grain-boundary resistance in intergranular dislocation slip transmission

Koning, Maurice De, Miller, R., Bulatov, V.V., Abraham, Farid F.

Journal:

Philosophical Magazine A

Année:

2002

Langue:

english

Fichier:

PDF, 631 KB

english, 2002

39

Modeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice I[sub h]

de Koning, Maurice, Antonelli, Alex

Journal:

The Journal of Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 1013 KB

english, 2008

40

Publisher’s Note: “Optimizing the driving function for nonequilibrium free-energy calculations in the linear regime: A variational approach” [J. Chem. Phys. 122, 104106 (2005)]

de Koning, Maurice

Journal:

The Journal of Chemical Physics

Année:

2005

Fichier:

PDF, 40 KB

2005

41

Nuclear quantum fluctuations in ice I h

Moreira, Pedro Augusto Franco Pinheiro, de Koning, Maurice

Journal:

Physical Chemistry Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 2.28 MB

english, 2015

42

Meeting at Maastricht

T. M. G. van Berkestijn, E. Borst-Eilers, H. S. Cohen, H. J. J. Leenen, C. Schaake-Koning, E. Schroten, C. Spreeuwenberg and Maurice A. M. de Wachter

Journal:

Hastings Center Report

Année:

1993

Langue:

english

Fichier:

PDF, 637 KB

english, 1993

43

On the Nature of the Solvated Electron in Ice I h

de Koning, Maurice, Fazzio, Adalberto, da Silva, Antônio José Roque, Antonelli, Alex

Journal:

Physical Chemistry Chemical Physics

Année:

2016

Langue:

english

Fichier:

PDF, 3.72 MB

english, 2016

44

Effective Determination of Coexistence Curves using Reversible-Scaling Molecular Dynamics Simulations

Koning, Maurice de, Antonelli, Alex, Yip, Sidney

Journal:

MRS Proceedings

Année:

2000

Langue:

english

Fichier:

PDF, 93 KB

english, 2000

45

Effects of plant stanol ester consumption on fasting plasma oxy(phyto)sterol concentrations as related to fecal microbiota characteristics

Baumgartner, Sabine, Mensink, Ronald P., Smet, Els De, Konings, Maurice, Fuentes, Susana, de Vos, Willem M., Plat, Jogchum

Journal:

The Journal of Steroid Biochemistry and Molecular Biology

Année:

2016

Langue:

english

Fichier:

PDF, 563 KB

english, 2016

46

Modelling grain-boundary resistance in intergranular dislocation slip transmission

Koning, Maurice de, Miller, R., Bulatov, V. V., Abraham, Farid F.

Journal:

Philosophical Magazine A

Année:

2002

Langue:

english

Fichier:

PDF, 1.45 MB

english, 2002

47

Dislocation Structure and Mobility in hcp

Landinez Borda, Edgar Josué, Cai, Wei, de Koning, Maurice

Journal:

Physical Review Letters

Année:

2016

Langue:

english

Fichier:

PDF, 684 KB

english, 2016

48

[Phys. Rev. Lett. 117 , 045301 (2016)]

Landinez Borda, Edgar Josué, Cai, Wei, de Koning, Maurice

Journal:

Physical Review Letters

Année:

2016

Langue:

english

Fichier:

PDF, 26 KB

english, 2016

49

The Influence of Added Mass on Optimal Step Length in Running

Reenalda, Jasper, Maas, Maurice T.F., de Koning, Jos J.

Journal:

International Journal of Sports Physiology and Performance

Année:

2016

Langue:

english

Fichier:

PDF, 604 KB

english, 2016

50

The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations

Paula Leite, Rodolfo, Freitas, Rodrigo, Azevedo, Rodolfo, de Koning, Maurice

Journal:

The Journal of Chemical Physics

Année:

2016

Langue:

english

Fichier:

PDF, 952 KB

english, 2016