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Research Output 1997 2019

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Article
2019
Molecular dynamics
Thermal conductivity
thermal conductivity
molecular dynamics
Defects
30 Downloads (Pure)

Electronic heat transport versus atomic heating in irradiated short metallic nanowires

Grossi, J., Kohanoff, J., Todorov, T., Artacho, E. & Bringa, E., 30 Oct 2019, In : Physical Review B (Condensed Matter). 100, p. 155434-1 to 155434-15 15 p., 155434.

Research output: Contribution to journalArticle

Open Access
File
Nanowires
nanowires
Heating
heat
heating
2 Citations (Scopus)
127 Downloads (Pure)

First principles simulation of damage to solvated nucleotides due to shock waves

Fraile, A., Smyth, M., Kohanoff, J. & Solov’yov, A. V., 02 Jan 2019, In : Journal of Chemical Physics. 150, 1, 10 p., 015101.

Research output: Contribution to journalArticle

Open Access
File
nucleotides
sugars
Sugars
Shock waves
shock waves
4 Citations (Scopus)
117 Downloads (Pure)

Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals

Ferguson, M., Moyano, M. S., Tribello, G. A., Crawford, D. E., Bringa, E. M., James, S. L., Kohanoff, J. & Pópolo, M. G. D., 14 Mar 2019, In : Chemical Science. 10, 10, p. 2924-2929

Research output: Contribution to journalArticle

Open Access
File
meloxicam
Indentation
Aspirin
Crystals
Amorphization
89 Downloads (Pure)

Mechanisms of Iodide–Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics Exploration

Byrne, A., Bringa, E., Del Pópolo, M. G., Kohanoff, J., Galassi, V. & English, N. J., 05 Mar 2019, In : International journal of molecular sciences. 20, 5, 1123.

Research output: Contribution to journalArticle

Open Access
File
Ionic Liquids
Iodides
Molecular Dynamics Simulation
Iodine
Ionic liquids
3 Citations (Scopus)
11 Downloads (Pure)

Solvation Effects on Dissociative Electron Attachment to Thymine

McAllister, M., Kazemigazestane, N., Henry, L. T., Gu, B., Fabrikant, I., Tribello, G. A. & Kohanoff, J. J., 29 Jan 2019, In : J. Phys. Chem. B. 123, 7, p. 1537-1544 8 p.

Research output: Contribution to journalArticle

Open Access
File
Thymine
thymine
electron attachment
Solvation
solvation
2018
3 Citations (Scopus)
186 Downloads (Pure)

Ab initio study of the structure, isotope effects, and vibrational properties in KDP crystals

Menchón, R., Colizzi, G., Johnston, C., Torresi, F., Lasave, J., Koval, S., Kohanoff, J. & Migoni, R., 28 Sep 2018, In : Physical Review B. 98, 10, 17 p., 104108.

Research output: Contribution to journalArticle

Open Access
File
Isotopes
isotope effect
Ferroelectric materials
Crystals
Phosphates
26 Downloads (Pure)

On the role of magnesium in a LiF:Mg,Ti thermoluminescent dosimeter

Massillon-Jl, G., Johnston, C. S. N. & Kohanoff, J., 06 Dec 2018, In : Journal of Physics: Condensed Matter. 31, 2, p. 025502 11 p.

Research output: Contribution to journalArticle

Open Access
File
Dosimeters
Magnesium
dosimeters
magnesium
Defects
2017
1 Citation (Scopus)
151 Downloads (Pure)

Inelastic electron injection in a water chain

Rizzi, V., Todorov, T. N. & Kohanoff, J. J., 28 Mar 2017, In : Scientific Reports. 7, 9 p., 45410.

Research output: Contribution to journalArticle

Open Access
File
injection
water
electrons
electron phonon interactions
cascades
21 Citations (Scopus)
173 Downloads (Pure)

Interactions between low energy electrons and DNA: a perspective from first-principles simulations

Kohanoff, J., McAllister, M., Tribello, G. A. & Gu, B., 16 Aug 2017, In : Journal of Physics: Condensed Matter. 29, 38, p. 383001 29 p.

Research output: Contribution to journalArticle

Open Access
File
DNA
deoxyribonucleic acid
electron energy
Electrons
damage
3 Citations (Scopus)
86 Downloads (Pure)

On the Mechanism of the Iodide-Triiodide Exchange Reaction in a Solid-State Ionic Liquid

Grossi, J., Kohanoff, J. J., English, N. J., Bringa, E. M. & Del Pópolo, M. G., 06 Jul 2017, In : Journal of Physical Chemistry B. 121, 26, p. 6436-6441

Research output: Contribution to journalArticle

Open Access
File
Energy barriers
Iodine
Ionic liquids
Charge transfer
Ion exchange
3 Citations (Scopus)
220 Downloads (Pure)

Production of H2 by water radiolysis in cement paste under electron irradiation: A joint experimental and theoretical study

Le Caër, S., Dezerald, L., Boukari, K., Lainé, M., Taupin, S., Kavanagh, R. M., Johnston, C. S. N., Foy, E., Charpentier, T., Krakowiak, K. J., Pellenq, R. J. M., Ulm, F. J., Tribello, G. A., Kohanoff, J. & Saúl, A., Oct 2017, In : Cement and Concrete Research. 100, p. 110-118 9 p.

Research output: Contribution to journalArticle

Open Access
File
Radiolysis
Electron irradiation
Ointments
Cements
Radioactive Waste
4 Citations (Scopus)
144 Downloads (Pure)

Water radiolysis by low-energy carbon projectiles from first-principles molecular dynamics

Kohanoff, J. & Artacho, E., 07 Mar 2017, In : PLoS ONE. 12, 3, e0171820.

Research output: Contribution to journalArticle

Open Access
File
Radiolysis
molecular dynamics
Molecular Dynamics Simulation
Projectiles
Molecular dynamics
2016
7 Citations (Scopus)
189 Downloads (Pure)

Electron-phonon thermalization in a scalable method for real-time quantum dynamics

Rizzi, V., Todorov, T. N., Kohanoff, J. & Correa, A. A., 27 Jan 2016, In : Physical Review B (Condensed Matter). 93, 2, 7 p., 024306.

Research output: Contribution to journalArticle

Open Access
File
Electrons
oscillators
electrons
population inversion
electronics
27 Citations (Scopus)
198 Downloads (Pure)

Picosecond metrology of laser-driven proton bursts

Dromey, B., Coughlan, M., Senje, L., Taylor, M., Kuschel, S., Villagomez-Bernabe, B., Stefanuik, R., Nersisyan, G., Stella, L., Kohanoff, J., Borghesi, M., Currell, F., Riley, D., Jung, D., Wahlstrom, C. G., Lewis, C. L. S. & Zepf, M., 10 Feb 2016, In : Nature Communications. 7, 6 p., 10642.

Research output: Contribution to journalArticle

Open Access
File
metrology
Protons
bursts
Lasers
Ions
2015
7 Citations (Scopus)
182 Downloads (Pure)

Cement As a Waste Form for Nuclear Fission Products: The Case of 90Sr and Its Daughters

Dezerald, L., Kohanoff, J. J., Correa, A. A., Caro, A., Pellenq, R. J-M., Ulm, F. J. & Saúl, A., 29 Oct 2015, In : Environmental Science and Technology. 49, 22, p. 13676-13683 8 p.

Research output: Contribution to journalArticle

Open Access
File
Fission reactions
Forms (concrete)
Fission products
Cements
cement
29 Citations (Scopus)
165 Downloads (Pure)

Understanding the Interaction between Low-Energy Electrons and DNA Nucleotides in Aqueous Solution

McAllister, M., Smyth, M., Gu, B., Tribello, G. A. & Kohanoff, J., 2015, In : Journal of Physical Chemistry Letters. 6, 15, p. 3091-3097 7 p.

Research output: Contribution to journalArticle

Open Access
File
nucleotides
Nucleotides
DNA
deoxyribonucleic acid
electron energy
2014
29 Citations (Scopus)
178 Downloads (Pure)

Electron-induced hydrogen loss in uracil in a water cluster environment

Smyth, M., Kohanoff, J. & Fabrikant, I. I., 2014, In : Journal of Chemical Physics. 140, 18, 7 p., 184313.

Research output: Contribution to journalArticle

Open Access
File
2 Citations (Scopus)
154 Downloads (Pure)

Irradiation of water ice by C+ ions in the cosmic environment

McBride, E. J., Millar, T. J. & Kohanoff, J. J., 04 Aug 2014, In : Journal of Physical Chemistry A. 118, 34, p. 6991-6998 8 p.

Research output: Contribution to journalArticle

Open Access
File
Ice
Carbon Monoxide
ice
Irradiation
Ions
11 Citations (Scopus)
138 Downloads (Pure)

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

Gu, B., Smyth, M. & Kohanoff, J., 28 Nov 2014, In : Physical Chemistry Chemical Physics . 16, 44, p. 24350-24358 9 p.

Research output: Contribution to journalArticle

Open Access
File
amino acids
Molecular dynamics
Thymine
thymine
deoxyribonucleic acid
4 Citations (Scopus)
316 Downloads (Pure)

Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules

Sheppard, T. J., Lozovoi, A. Y., Pashov, D. L., Kohanoff, J. J. & Paxton, A. T., 28 Jul 2014, In : Journal of Chemical Physics. 141, 4, 16 p., 044503.

Research output: Contribution to journalArticle

Open Access
File
5 Citations (Scopus)
223 Downloads (Pure)

Universal tight binding model for chemical reactions in solution and at surfaces. II. Water

Lozovoi, A. Y., Sheppard, T. J., Pashov, D. L., Kohanoff, J. J. & Paxton, A. T., 2014, In : Journal of Chemical Physics. 141, 4, 13 p., 044504.

Research output: Contribution to journalArticle

Open Access
File
3 Citations (Scopus)
245 Downloads (Pure)

Universal tight binding model for chemical reactions in solution and at surfaces. III. Stoichiometric and reduced surfaces of titania and the adsorption of water

Lozovoi, A. Y., Pashov, D. L., Sheppard, T. J., Kohanoff, J. J. & Paxton, A. T., 2014, In : Journal of Chemical Physics. 141, 4, 15 p., 044505.

Research output: Contribution to journalArticle

Open Access
File
2013
19 Citations (Scopus)

Dynamics Of Excess Electronic Charge In Aliphatic Ionic Liquids Containing The Bis(trifluoromethylsulfonyl)amide Anion

Xu, C., Durumeric, A., Kashyap, H. K., Kohanoff, J. & Margulis, C. J., 20 Nov 2013, In : Journal of the American Chemical Society (JACS). 135, 46, p. 17528-17536 9 p.

Research output: Contribution to journalArticle

Ionic Liquids
Amides
Ionic liquids
Anions
Negative ions
14 Citations (Scopus)

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

Zeb, M. A., Kohanoff, J., Sánchez-Portal, D. & Artacho, E., 15 May 2013, In : Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms. 303, p. 59-61

Research output: Contribution to journalArticle

stopping power
Projectiles
Power electronics
projectiles
electronics
5 Citations (Scopus)

Organic synthesis in the interstellar medium by low-energy carbon irradiation

McBride, E. J., Millar, T. J. & Kohanoff, J. J., 03 Oct 2013, In : Journal of Physical Chemistry A. 117, 39, p. 9666-9672

Research output: Contribution to journalArticle

Carbon
Irradiation
irradiation
Water
carbon
2012
64 Citations (Scopus)

Electronic stopping power in gold: The role of d electrons and the H/He anomaly

Zeb, M. A., Artacho, E., Kohanoff, J., Sánchez-Portal, D., Arnau, A. & Juaristi, J. I., 31 May 2012, In : Physical Review Letters. 108, 22, 225504.

Research output: Contribution to journalArticle

stopping power
anomalies
gold
low speed
electronics
37 Citations (Scopus)

Excess electron interactions with solvated DNA nucleotides: Strand breaks possible at room temperature

Smyth, M. & Kohanoff, J., 06 Jun 2012, In : Journal of the American Chemical Society. 134, 22, p. 9122-9125 4 p.

Research output: Contribution to journalArticle

Nucleotides
DNA
Electrons
Temperature
Electron affinity
79 Citations (Scopus)

Nonadiabatic forces in ion-solid interactions: The initial stages of radiation damage

Correa, A. A., Kohanoff, J., Artacho, E., Sánchez-Portal, D. & Caro, A., 21 May 2012, In : Physical Review Letters. 108, 21, 5 p., 213201.

Research output: Contribution to journalArticle

radiation damage
electronics
interatomic forces
Born-Oppenheimer approximation
ions
2011
9 Citations (Scopus)
173 Downloads (Pure)

A tight binding model for water

Paxton, A. T. & Kohanoff, J. J., 2011, In : Journal of Chemical Physics. 134, 4, 11 p., 044130.

Research output: Contribution to journalArticle

Open Access
File
Water
Ice
water
ice
Liquids
17 Citations (Scopus)

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

Kohanoff, J., Pinilla, C., Youngs, T., Artacho, E. & Soler, J. M., 21 Oct 2011, In : Journal of Chemical Physics. 135, 15, 154505.

Research output: Contribution to journalArticle

Ionic Liquids
gradients
Geometry
room temperature
liquids
30 Citations (Scopus)
214 Downloads (Pure)

Dry Excess Electrons in Room-Temperature Ionic Liquids

Margulis, C. J., Annapureddy, H. V. R., De Biase, P. M., Coker, D., Kohanoff, J. & Del Popolo, M. G., 21 Dec 2011, In : Journal of the American Chemical Society. 133, 50, p. 20186-20193 8 p.

Research output: Contribution to journalArticle

Open Access
File
Ionic Liquids
Ionic liquids
Electrons
Temperature
Anions
55 Citations (Scopus)
182 Downloads (Pure)

Excess Electron Localization in Solvated DNA Bases

Smyth, M. & Kohanoff, J., 10 Jun 2011, In : Physical Review Letters. 106, 23, p. 238108-1-238108-4 4 p., 238108.

Research output: Contribution to journalArticle

File
deoxyribonucleic acid
geometry
electron affinity
attachment
solvation
1 Citation (Scopus)

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

Scivetti, I., Kohanoff, J. & Gidopoulos, N. I., Feb 2011, In : International Journal of Quantum Chemistry. 111, 2, p. 307-317 11 p.

Research output: Contribution to journalArticle

Hamiltonians
Molecules
vibrational states
vibrational spectra
molecules
2010
6 Citations (Scopus)

Phonons, Instabilities and Origin of Polarization in KDP Crystals

Colizzi, G., Kohanoff, J., Lasave, J. & Migoni, R. L., 2010, In : Ferroelectrics. 401, 1, p. 200-206 7 p.

Research output: Contribution to journalArticle

Phonons
Ferroelectric materials
phonons
Polarization
Crystals
3 Citations (Scopus)

Shell Model Study of Local and Global Energy Barriers in KDP

Koval, S., Lasave, J., Kohanoff, J. & Migoni, R., 2010, In : Ferroelectrics. 401, 1, p. 103-109 7 p.

Research output: Contribution to journalArticle

Energy barriers
Ferroelectric materials
Phonons
energy
Structural properties
2009
5 Citations (Scopus)
177 Downloads (Pure)

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

Scivetti, I., Kohanoff, J. & Gidopoulos, N., 27 Aug 2009, In : Physical Review A. 80, 2, 6 p., 022516.

Research output: Contribution to journalArticle

Open Access
File
vibrational spectra
geometry
molecules
angular momentum
vibration
2008
7 Citations (Scopus)
186 Downloads (Pure)

Effect of quantization of vibrations on the structural properties of crystals

Scivetti, I., Gidopoulos, N. & Kohanoff, J., 29 Dec 2008, In : Physical Review B (Condensed Matter). 78, 22, 12 p., 224108.

Research output: Contribution to journalArticle

Open Access
File
Lattice constants
Structural properties
Hydrogen
vibration
Crystals
2007
45 Citations (Scopus)

Clusters, liquids and crystals of dialkylimidazolium salts. A combined perspective from ab initio computer simulations

Del Popolo, M., Kohanoff, J., Lynden-Bell, R. M. & Pinilla, C., Nov 2007, In : Accounts of Chemical Research. 40, 11, p. 1156-1164 9 p.

Research output: Contribution to journalArticle

Ionic Liquids
Liquid Crystals
Salts
Computer simulation
Anions
55 Citations (Scopus)

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 Popolo, M., 10 Feb 2007, In : Journal of Physical Chemistry B. 111, 18, p. 4938-4950 13 p.

Research output: Contribution to journalArticle

Thermodynamic properties
thermodynamic properties
Vapors
vapor phases
Dielectric properties
114 Citations (Scopus)

Polarization Relaxation in an Ionic Liquid Confined between Electrified Walls

Pinilla, C., Del Popolo, M., Kohanoff, J. & Lynden-Bell, R. M., 10 Jan 2007, In : Journal of Physical Chemistry B. 111, 18, p. 4877-4884 8 p.

Research output: Contribution to journalArticle

Ionic Liquids
Ionic liquids
Electrostatics
Electric fields
Polarization
2006
57 Citations (Scopus)

Development of complex classical force fields through force matching to ab initio data: Application to a room-temperature ionic liquid

Youngs, T., Del Popolo, M. & Kohanoff, J., 23 Mar 2006, In : Journal of Physical Chemistry B. 110, 11, p. 5697-5707 11 p.

Research output: Contribution to journalArticle

Ionic Liquids
Ionic liquids
field theory (physics)
Chlorides
Potential energy functions
36 Citations (Scopus)

Molecular electrostatic properties of ions in an ionic liquid

Resende Prado, C., Del Popolo, M., Youngs, T., Kohanoff, J. & Lynden-Bell, R. M., 10 Aug 2006, In : Molecular Physics. 104, 15, p. 2477-2483 7 p.

Research output: Contribution to journalArticle

Ionic Liquids
Static Electricity
Electrostatics
Dipole moment
Ions
53 Citations (Scopus)

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

Del Popolo, M., Kohanoff, J. & Lynden-Bell, R. M., 04 Mar 2006, In : Journal of Physical Chemistry B. 110, 17, p. 8798-8803 6 p.

Research output: Contribution to journalArticle

Ionic Liquids
Solvation
Ionic liquids
solvation
Protons
2005
243 Citations (Scopus)

Ab initio molecular dynamics simulation of a room temperature ionic liquid

Del Popolo, M., Lynden-Bell, R. M. & Kohanoff, J., 31 Mar 2005, In : Journal of Physical Chemistry B. 109(12), 12, p. 5895-5902 8 p.

Research output: Contribution to journalArticle

Ionic Liquids
Ionic liquids
Molecular dynamics
chlorides
Ions
8 Citations (Scopus)

An isothermal-isobaric Langevin thermostat for simulating nanoparticles under pressure: Application to Au clusters

Kohanoff, J., Caro, A. & Finnis, M. W., 05 Sep 2005, In : ChemPhysChem. 6, 9, p. 1848-1852 5 p.

Research output: Contribution to journalArticle

Thermostats
thermostats
Nanoparticles
nanoparticles
Compressibility
85 Citations (Scopus)

First-principles study of ferroelectricity and isotope effects in H-bonded KH2PO4 crystals

Koval, S. F., Kohanoff, J., Lasave, J., Colizzi, G. & Migoni, R. L., May 2005, In : Physical Review B (Condensed Matter). 71, 18, p. 184102-1-184102-15 15 p., 184102.

Research output: Contribution to journalArticle

Ferroelectricity
ferroelectricity
Isotopes
isotope effect
Protons
108 Citations (Scopus)

Simulation of interfaces between room temperature ionic liquids and other liquids

Lynden Bell, R., Kohanoff, J. & Del Popolo, M., Jan 2005, In : Faraday Discussions. 129, p. 57-67 11 p.

Research output: Contribution to journalArticle

Ionic Liquids
Liquids
room temperature
liquids
Water
162 Citations (Scopus)

Structure and dynamics of a confined ionic liquid. topics of relevance to dye-sensitized solar cells

Pinilla, C., Del Popolo, M., Lynden Bell, R. & Kohanoff, J., 29 Sep 2005, In : Journal of Physical Chemistry B. 109(38), 38, p. 17922-17927 6 p.

Research output: Contribution to journalArticle

Ionic Liquids
Ionic liquids
solar cells
dyes
liquids
2004
4 Citations (Scopus)

Multiple proton translocation in biomolecular systems: concerted to stepwise transition in a simple model

Kohanoff, J. & Cachau, R. E., 10 May 2004, In : Molecular Physics. 102, 9-10, p. 1007-1014 8 p.

Research output: Contribution to journalArticle

Protons
crossovers
Temperature
protons
Potential energy surfaces