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1

Electronic Stopping Power in Gold: The Role of d Electrons and the H/He Anomaly

Zeb, M. Ahsan, Kohanoff, J., Sánchez-Portal, D., Arnau, A., Juaristi, J. I., Artacho, Emilio

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 399 KB

english, 2012

2

State of the art in composition, fabrication, characterization, and modeling methods of cement-based thermoelectric materials for low-temperature applications

Liu, Xiaoli, Jani, Ruchita, Orisakwe, Esther, Johnston, Conrad, Chudzinski, Piotr, Qu, Ming, Norton, Brian, Holmes, Niall, Kohanoff, Jorge, Stella, Lorenzo, Yin, Hongxi, Yazawa, Kazuaki

Journal:

Renewable and Sustainable Energy Reviews

Year:

2020

File:

PDF, 9.48 MB

2020

3

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

4

Electronic Structure Calculations for Solids and Molecules (Theory and Computational Methods) || Exchange and correlation in DFT: approximations and their performances

Kohanoff, Jorge

Year:

2006

Language:

english

File:

PDF, 314 KB

english, 2006

5

Effect of intrinsic defects on the thermal conductivity of PbTe from classical molecular dynamics simulations

Troncoso, Javier F, Aguado-Puente, Pablo, Kohanoff, Jorge

Journal:

Journal of Physics Condensed Matter

Year:

2020

File:

PDF, 2.30 MB

2020

6

An Isothermal–Isobaric Langevin Thermostat for Simulating Nanoparticles under Pressure: Application to Au Clusters

Jorge Kohanoff, Alfredo Caro, Michael W. Finnis

Journal:

Year:

2005

Language:

english

File:

PDF, 131 KB

english, 2005

7

A possible new highly stable fulleride cluster: Li12C60

Jorge Kohanoff, Wanda Andreoni, Michele Parrinello

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 505 KB

english, 1992

8

Ab initio molecular dynamics of C70. Intramolecular vibrations and zero-point motion effects

Giovanni Onida, Wanda Andreoni, Jorge Kohanoff, Michele Parrinello

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 620 KB

english, 1994

9

Porous silicon: A silicon structure with new optical properties

Francesco Buda, Jorge Kohanoff

Journal:

Progress in Quantum Electronics

Year:

1994

Language:

english

File:

PDF, 2.41 MB

english, 1994

10

A shell model for the H-bonded ferroelectric KH2PO4

J. Lasave, J. Kohanoff, R.L. Migoni, S. Koval

Journal:

Physica B: Condensed Matter

Year:

2009

Language:

english

File:

PDF, 182 KB

english, 2009

11

Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters

Darı́o A Estrin, Jorge Kohanoff, Daniel H Laria, Ruben O Weht

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 203 KB

english, 1997

12

On the treatment of singularities of the Watson Hamiltonian for nonlinear molecules

Iván Scivetti, Jorge Kohanoff, Nikitas I. Gidopoulos

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 190 KB

english, 2011

13

The status of the low-temperature phase diagram of hydrogen at the turn of the century

Journal:

Journal of Low Temperature Physics

Year:

2001

File:

PDF, 779 KB

2001

14

Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage

Correa, Alfredo A., Kohanoff, Jorge, Artacho, Emilio, Sánchez-Portal, Daniel, Caro, Alfredo

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 274 KB

english, 2012

15

Ab Initio Molecular Dynamics with Excited Electrons

Alavi, Ali, Kohanoff, Jorge, Parrinello, Michele, Frenkel, Daan

Journal:

Physical Review Letters

Year:

1994

Language:

english

File:

PDF, 290 KB

english, 1994

16

Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation on TiO2 Supported Au

Liu, Zhi-Pan, Gong, Xue-Qing, Kohanoff, Jorge, Sanchez, Cristián, Hu, P.

Journal:

Physical Review Letters

Year:

2003

Language:

english

File:

PDF, 532 KB

english, 2003

17

Ab Initio Molecular Dynamics Simulation of a Room Temperature Ionic Liquid

Del Pópolo, Mario G., Lynden-Bell, Ruth M., Kohanoff, Jorge

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 319 KB

english, 2005

18

Reply to: “The puzzling stability of monatomic gold wires is the result of small fluctuations”

J.A Torres, E Tosatti, A Dal Corso, F Ercolessi, J.J Kohanoff, F.D Di Tolla, J.M Soler

Journal:

Surface Science

Year:

2000

Language:

english

File:

PDF, 50 KB

english, 2000

19

The puzzling stability of monatomic gold wires

J.A. Torres, E. Tosatti, A. Dal Corso, F. Ercolessi, J.J. Kohanoff, F.D. Di Tolla, J.M. Soler

Journal:

Surface Science

Year:

1999

Language:

english

File:

PDF, 209 KB

english, 1999

20

Interplay between proton ordering and ferroelectric polarization in H-bonded KDP-type crystals

S Koval, J Kohanoff, R.L Migoni, A Bussmann-Holder

Journal:

Computational Materials Science

Year:

2001

Language:

english

File:

PDF, 100 KB

english, 2001

21

Optical properties of porous silicon: A first-principles study

Buda, F., Kohanoff, J., Parrinello, M.

Journal:

Physical Review Letters

Year:

1992

Language:

english

File:

PDF, 467 KB

english, 1992

22

Concertedness and solvent effects in multiple proton transfer reactions: The formic acid dimer in solution

Kohanoff, J., Koval, S., Estrin, D. A., Laria, D., Abashkin, Y.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 812 KB

english, 2000

23

crystals

Koval, S., Kohanoff, J., Lasave, J., Colizzi, G., Migoni, R. L.

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 316 KB

english, 2005

24

Dispersion interactions in room-temperature ionic liquids: Results from a non-empirical density functional

Kohanoff, Jorge, Pinilla, Carlos, Youngs, Tristan G. A., Artacho, Emilio, Soler, José M.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 831 KB

english, 2011

25

Polarization Relaxation in an Ionic Liquid Confined between Electrified Walls †

Pinilla, Carlos, Del Pópolo, M. G., Kohanoff, Jorge, Lynden-Bell, R. M.

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 421 KB

english, 2007

26

Excess Electron Interactions with Solvated DNA Nucleotides: Strand Breaks Possible at Room Temperature

Smyth, Maeve, Kohanoff, Jorge

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 619 KB

english, 2012

27

Simulations of Ionic Liquids, Solutions, and Surfaces

Lynden-Bell, Ruth M., Del Pópolo, Mario G., Youngs, Tristan G. A., Kohanoff, Jorge, Hanke, Christof G., Harper, Jason B., Pinilla, Carlos C.

Journal:

Accounts of Chemical Research

Year:

2007

Language:

english

File:

PDF, 406 KB

english, 2007

28

Excess Electron Localization in Solvated DNA Bases

Smyth, Maeve, Kohanoff, Jorge

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 1.10 MB

english, 2011

29

Relevance of Heterometallic Binding Energy for Metal Underpotential Deposition

Sanchez, C. G., Leiva, E. P. M., Kohanoff, J.

Journal:

Year:

2001

Language:

english

File:

PDF, 132 KB

english, 2001

30

Phonon spectra from short non-thermally equilibrated molecular dynamics simulations

Kohanoff, Jorge

Journal:

Computational Materials Science

Year:

1994

Language:

english

File:

PDF, 907 KB

english, 1994

31

General local and rectilinear vibrational coordinates consistent with Eckart’s conditions

Scivetti, Iván, Kohanoff, Jorge, Gidopoulos, Nikitas I.

Journal:

Physical Review A

Year:

2009

Language:

english

File:

PDF, 201 KB

english, 2009

32

Self-consistent geometry in the computation of the vibrational spectra of molecules

Scivetti, Iván, Kohanoff, Jorge, Gidopoulos, Nikitas

Journal:

Physical Review A

Year:

2009

Language:

english

File:

PDF, 175 KB

english, 2009

33

Clusters, Liquids, and Crystals of Dialkyimidazolium Salts. A Combined Perspective from ab Initio and Classical Computer Simulations

Del Pópolo, Mario G., Kohanoff, Jorge, Lynden-Bell, Ruth M., Pinilla, Carlos

Journal:

Accounts of Chemical Research

Year:

2007

Language:

english

File:

PDF, 1.74 MB

english, 2007

34

Structure and Dynamics of a Confined Ionic Liquid. Topics of Relevance to Dye-Sensitized Solar Cells

Pinilla, Carlos, Del Pópolo, Mario G., Lynden-Bell, Ruth M., Kohanoff, Jorge

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 130 KB

english, 2005

35

Dynamics of Excess Electronic Charge in Aliphatic Ionic Liquids Containing the Bis(trifluoromethylsulfonyl)amide Anion

Xu, Changhui, Durumeric, Aleksander, Kashyap, Hemant K., Kohanoff, Jorge, Margulis, Claudio J.

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 5.44 MB

english, 2013

36

Molecular dynamics simulation of the lattice: dynamic properties

Rambaut, C, Jobic, H, Jaffrezic, H, Kohanoff, J, Fayeulle, S

Journal:

Journal of Physics Condensed Matter

Year:

1998

Language:

english

File:

PDF, 133 KB

english, 1998

37

Electronic stopping power of H and He in Al and LiF from first principles

Zeb, M. Ahsan, Kohanoff, J., Sánchez-Portal, D., Artacho, Emilio

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2013

Language:

english

File:

PDF, 353 KB

english, 2013

38

Evidence of Short-Range Screening in Shock-Compressed Aluminum Plasma

García Saiz, E., Gregori, G., Khattak, F. Y., Kohanoff, J., Sahoo, S., Shabbir Naz, G., Bandyopadhyay, S., Notley, M., Weber, R. L., Riley, D.

Journal:

Physical Review Letters

Year:

2008

Language:

english

File:

PDF, 528 KB

english, 2008

39

Dry Excess Electrons in Room-Temperature Ionic Liquids

Margulis, Claudio J., Annapureddy, Harsha V. R., De Biase, Pablo M., Coker, David, Kohanoff, Jorge, Del Pópolo, Mario G.

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 4.90 MB

english, 2011

40

Development of Complex Classical Force Fields through Force Matching to ab Initio Data: Application to a Room-Temperature Ionic Liquid

Youngs, Tristan G. A., Del Pópolo, Mario G., Kohanoff, Jorge

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 450 KB

english, 2006

41

[IEEE 1995 Conference on Electrical Insulation and Dielectric Phenomena - Virginia Beach, VA, USA (22-25 Oct. 1995)] Proceedings of 1995 Conference on Electrical Insulation and Dielectric Phenomena - Molecular dynamics simulation of the trapping of electrons in sapphire lattice

Rambaut, C., Oh, K.H., Jaffrezik, H., Kohanoff, G., Fayeulle, S.

Year:

1995

Language:

english

File:

PDF, 458 KB

english, 1995

42

Protection of DNA against low-energy electrons by amino acids: a first-principles molecular dynamics study

Gu, Bin, Smyth, Maeve, Kohanoff, Jorge

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 4.08 MB

english, 2014

43

Structure of warm dense matter via angularly resolved x-ray scatter

Riley, D, Angulo Gareta, J J, García Saiz, E, Khattak, F Y, Kohanoff, J, Sahoo, S, Shabbir Naz, G, Shearer, S F C, Thornton, K A, Gregory, C, Woolsey, N C, Notley, M, Neely, D

Journal:

Plasma Physics and Controlled Fusion

Year:

2009

Language:

english

File:

PDF, 248 KB

english, 2009

44

Neutral and Charged 1-Butyl-3-methylimidazolium Triflate Clusters: Equilibrium Concentration in the Vapor Phase and Thermal Properties of Nanometric Droplets †

Ballone, P., Pinilla, C., Kohanoff, J., Del Pópolo, M. G.

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 373 KB

english, 2007

45

Solvation Structure and Transport of Acidic Protons in Ionic Liquids: A First-principles Simulation Study

Del Pópolo, Mario G., Kohanoff, Jorge, Lynden-Bell, Ruth M.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 139 KB

english, 2006

46

Irradiation of Water Ice by C + Ions in the Cosmic Environment

McBride, E. J., Millar, T. J., Kohanoff, J. J.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 375 KB

english, 2014

47

Determining the electronic structure and chemical potentials of molecules in solution

Murdock, Stuart E., Lynden-Bell, R. M., Kohanoff, J., Sexton, Graham J.

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 170 KB

english, 2002

48

Simulation of interfaces between room temperature ionic liquids and other liquids

Lynden-Bell, R. M., Kohanoff, J., Del Popolo, M. G.

Journal:

Faraday Discussions

Year:

2005

Language:

english

File:

PDF, 607 KB

english, 2005

49

Solvation effects on equilibria: Triazoles and N-methyl piperidinol

Murdock, Stuart E., Lynden-Bell, R. M., Kohanoff, J., Margulis, C. J., Sexton, Graham J.

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 581 KB

english, 2002

50

Ferroelectricity and Isotope Effects in Hydrogen-Bonded KDP Crystals

Koval, S., Kohanoff, J., Migoni, R. L., Tosatti, E.

Journal:

Physical Review Letters

Year:

2002

Language:

english

File:

PDF, 156 KB

english, 2002