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List of works by Jorge Kohanoff

A model for the roughening of reconstructed surfaces: finite-size study and phase diagram

A possible new highly stable fulleride cluster: Li12C60

article by Jorge Kohanoff et al published October 1992 in Chemical Physics Letters

A shell model for the H-bonded ferroelectric KH2PO4

article

A tight binding model for water ⬇️

scientific article published on January 28, 2011

Ab InitioMolecular Dynamics of Metallic Hydrogen at High Densities

scientific article published in Physical Review Letters

Ab InitioMolecular Dynamics with Excited Electrons

scientific article published in Physical Review Letters

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

article

Ab initio molecular dynamics simulation of a room temperature ionic liquid

scientific article

Ab initio simulation of charged slabs at constant chemical potential

article by A. Y. Lozovoi et al published 22 July 2001 in Journal of Chemical Physics

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

An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to Li4 and Li5+

Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation onTiO2Supported Au

scientific article published in Physical Review Letters

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

scientific article published on 29 October 2015

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

scientific article published on 3 November 2007

Competition of Charge-Density Waves and Superconductivity in Sulfur

scientific article published in Physical Review Letters

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

Determining the electronic structure and chemical potentials of molecules in solution

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

scientific article

Dipole-Quadrupole Interactions and the Nature of Phase III of Compressed Hydrogen

scientific article published in Physical Review Letters

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

scientific article published in October 2011

Dry Excess Electrons in Room-Temperature Ionic Liquids

scientific article published in 2011

Dynamics of excess electronic charge in aliphatic ionic liquids containing the bis(trifluoromethylsulfonyl)amide anion.

scientific article published on 12 November 2013

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

scientific article published on 03 October 2019

Effect of quantization of vibrations on the structural properties of crystals

article

Effective Li-Li interactions in K1-xLixTaO3

Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: Application to liquid water

scientific article published on 01 July 2020

Elasticity and mechanical instabilities of diamond at megabar stresses: Implications for diamond-anvil-cell research

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

Electronic Stopping Power in Gold: The Role ofdElectrons and theH/HeAnomaly

scientific article published in Physical Review Letters

Electronic Structure Calculations for Solids and Molecules

article

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

article published in 2013

Erratum: Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage [Phys. Rev. Lett.108, 213201 (2012)]

scientific article published in Physical Review Letters

Evidence of short-range screening in shock-compressed aluminum plasma

scientific article published on 13 August 2008

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

article by Maeve Smyth & Jorge Kohanoff published 25 May 2012 in Journal of the American Chemical Society

Excess Electron Localization in Solvated DNA Bases

scientific article published in Physical Review Letters

Ferroelectricity and Isotope Effects in Hydrogen-Bonded KDP Crystals

scientific article published in Physical Review Letters

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

scientific article published on 01 January 2019

First-principles molecular dynamics simulations of the interaction of ionic projectiles with liquid water and ice

article

First-principles study of ferroelectricity and isotope effects in H-bondedKH2PO4crystals

article by S. Koval et al published 19 May 2005 in Physical Review B

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

article

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

Inelastic electron injection in a water chain ⬇️

scientific article published on 28 March 2017

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

scientific article published on 23 January 2019

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

scientific article

Interplay between Ising and six-vertex symmetries in a model for the roughening of reconstructing surfaces

article

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

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

scientific article published on 12 August 2014

Low-temperature atomic dynamics of the Si(111)-7×7

article

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

article

Molecular dynamics simulation of electron trapping in sapphire

article

Molecular dynamics simulation of the lattice: dynamic properties

Molecular electrostatic properties of ions in an ionic liquid

Nature of the Conduction States in the Metallic Molecular CrystalLi(NH3)4

scientific article published in Physical Review Letters

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

scientific article published on 27 February 2007

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

scientific article published in Physical Review Letters

Nuclear Quantum Effects on the Structural Properties of Solids

scientific article

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

scientific article

On the Relevance of Tunneling for the Isotope Effect in KDP

article published in 2002

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

scientific article published on 01 January 2019

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

Optical properties of porous silicon: A first-principles study

scientific article published in Physical Review Letters

Optimal basis set for electronic structure calculations in periodic systems

scholarly article in Physical Review B, vol. 62 no. 23, December 2000

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

scientific article published on 28 May 2013

Phonon spectra from short non-thermally equilibrated molecular dynamics simulations

article

Phonons, Instabilities and Origin of Polarization in KDP Crystals

Picosecond metrology of laser-driven proton bursts

scientific article published on 10 February 2016

Polarization relaxation in an ionic liquid confined between electrified walls.

scientific article published on 13 February 2007

Porous silicon: A silicon structure with new optical properties

Production of H 2 by water radiolysis in cement paste under electron irradiation: A joint experimental and theoretical study

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

article

Relevance of Heterometallic Binding Energy for Metal Underpotential Deposition

article published in 2001

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

article

Shell Model Study of Local and Global Energy Barriers in KDP

Simple Molecular Systems at Very High Pressures: Computer simulation studies

Simulation of interfaces between room temperature ionic liquids and other liquids.

scientific article published in January 2005

Simulations of ionic liquids, solutions, and surfaces

scientific article

Solid Molecular Hydrogen: The Broken Symmetry Phase

scientific article published in Physical Review Letters

Solvation Effects on Dissociative Electron Attachment to Thymine

scientific article published on 12 February 2019

Solvation effects on equilibria: Triazoles and N-methyl piperidinol

Solvation structure and transport of acidic protons in ionic liquids: a first-principles simulation study

scientific article published in May 2006

Statistical properties of the dense hydrogen plasma: Anabinitiomolecular dynamics investigation

article

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

scientific article

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

article

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

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

scientific article published on 24 July 2015

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

scientific article

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

scientific article published in July 2014

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

scientific article published in July 2014

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

scientific article

Zero-point-motion effects on the structure ofC60

scientific article published on 01 August 1992

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