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ISSN 1932-6203, 2017
Water radiolysis by low-energy carbon projectiles is studied by first-principles molecular dynamics. Carbon projectiles of kinetic energies between 175 eV and... 
hydrogen peroxide | energy transfer | protons | ions | velocity | hydrogen | ionization | vibration
Journal Article
Scientific Reports, ISSN 2045-2322, 01/2016, Volume 6, Issue 1, p. 18651
Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated... 
TRANSITION | HYDROGEN | PHASE | CONFINED WATER | BILAYER ICE | MULTIDISCIPLINARY SCIENCES | LIQUID | CLATHRATE | DYNAMICS | ENTROPY | Ice | Physics - Chemical Physics
Journal Article
Frontiers in Neuroanatomy, ISSN 1662-5129, 10/2017, Volume 11, p. 84
Journal Article
Physical Review Letters, ISSN 0031-9007, 09/2018, Volume 121, Issue 11
Electronic stopping power in the keV / Å range is accurately measured from first principles for high atomic-number projectiles and the effect of core states is... 
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Journal Article
Physical Review Letters, ISSN 0031-9007, 10/2011, Volume 107, Issue 18, p. 188901; discussion 188902
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2017, Volume 147, Issue 19, p. 194509
Journal Article
Physical Review Letters, ISSN 0031-9007, 09/2018, Volume 121, Issue 11, p. 116401
Electronic stopping power in the keV / angstrom range is accurately calculated from first principles for high atomic-number projectiles and the effect of core... 
PSEUDOPOTENTIALS | EVOLUTION | PHYSICS, MULTIDISCIPLINARY | ALLOYS | CHARGED-PARTICLES | GAS | POWER | SLOW IONS | PROTON | RADIATION-DAMAGE | DENSITY-FUNCTIONAL THEORY
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 18, pp. 9433 - 9440
A method to predict the near-infrared spectra of amorphous solids by means of ab initio molecular dynamics is presented. These solids can simulate molecular... 
Methane | Infrared spectroscopy | First principles | Fourier transforms | New Horizons mission | Test procedures | Molecular dynamics | Infrared spectra | Optimization | Near infrared radiation | Autocorrelation functions | Pluto (dwarf planet) | Predictions | Density functional theory
Journal Article
ISSN 0031-9007, 2016
A novel kind of crystal order in high-density nanoconfined bilayer ice is proposed from molecular dynamics and density-functional theory simulations. A... 
Journal Article
Nature Communications, ISSN 2041-1723, 12/2018, Volume 9, Issue 1, pp. 2758 - 11
Uropathogenic Escherichia coil attach to tissues using pili type 1. Each pilus is composed by thousands of coiled FimA domains followed by the domains of the... 
UROPATHOGENIC ESCHERICHIA-COLI | DISULFIDE BOND FORMATION | ATOMIC-FORCE MICROSCOPY | SINGLE PROTEIN | CHAPERONE-USHER PATHWAY | STABILITY | MULTIDISCIPLINARY SCIENCES | FIMD USHER | CATCH BONDS | DONOR-STRAND EXCHANGE | DSBA | Disulfides - metabolism | Molecular Chaperones - metabolism | Fimbriae Proteins - metabolism | Protein Disulfide-Isomerases - metabolism | Molecular Chaperones - chemistry | Fimbriae, Bacterial - genetics | Adhesins, Escherichia coli - chemistry | Adhesins, Escherichia coli - genetics | Uropathogenic Escherichia coli - metabolism | Uropathogenic Escherichia coli - ultrastructure | Disulfides - chemistry | Cloning, Molecular | Escherichia coli - metabolism | Microscopy, Atomic Force | Protein Interaction Domains and Motifs | Binding Sites | Recombinant Proteins - metabolism | Protein Conformation, alpha-Helical | Gene Expression | Adhesins, Escherichia coli - metabolism | Genetic Vectors - chemistry | Molecular Chaperones - genetics | Genetic Vectors - metabolism | Recombinant Proteins - chemistry | Escherichia coli Proteins - metabolism | Fimbriae, Bacterial - ultrastructure | Recombinant Proteins - genetics | Uropathogenic Escherichia coli - genetics | Molecular Dynamics Simulation | Protein Folding | Protein Disulfide-Isomerases - genetics | Fimbriae Proteins - genetics | Protein Conformation, beta-Strand | Escherichia coli - genetics | Escherichia coli Proteins - genetics | Protein Binding | Fimbriae Proteins - chemistry | Protein Disulfide-Isomerases - chemistry | Escherichia coli Proteins - chemistry | Fimbriae, Bacterial - metabolism | Pathogens | Spectroscopy | Disulfide bonds | Stability | Pili | E coli | Oxidoreductase | Folding | Molecular chains
Journal Article
Earth and Planetary Science Letters, ISSN 0012-821X, 06/2018, Volume 491, p. 11
Rocky planets and satellites form through impact and accretion processes that often involve silicate fluids at extreme temperatures. First-principles molecular... 
Thermodynamics | Solid solutions | Molecular dynamics | Silicates
Journal Article
Nature, ISSN 0028-0836, 01/2007, Volume 445, Issue 7126, pp. 410 - 413
Spin electronics (spintronics) exploits the magnetic nature of electrons, and this principle is commercially applied in, for example, the spin valves of... 
TRANSPORT | MULTIDISCIPLINARY SCIENCES | LA2/3SR1/3MNO3 | Electronics | Magnetism | Particle physics | Nanotubes | Electrons | Electrodes | Semiconductors | Materials selection | Transformations | Devices | Channels | Manganites | Spintronics
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 09/2015, Volume 92, Issue 11
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 07/2007, Volume 19, Issue 27, pp. 275211 - 275211 (10)
A simple model is presented to explore, review and illustrate basic concepts related to the electronic stopping power in large electronic band gap insulators.... 
PHYSICS, CONDENSED MATTER
Journal Article
Physical Review Letters, ISSN 0031-9007, 02/2016, Volume 116, Issue 8, p. 085901
A novel kind of crystal order in high-density nanoconfined bilayer ice is proposed from molecular dynamics and density-functional theory simulations. A... 
TRANSITION | PHASES | HYDROGEN | CONFINED WATER | PHYSICS, MULTIDISCIPLINARY | LIQUID | Phases | Stacking | High density | Crystals | Nanostructure | Entropy | Bonding | Crystal structure | Physics - Soft Condensed Matter
Journal Article
PLoS ONE, ISSN 1932-6203, 06/2015, Volume 10, Issue 6, p. e0130314
Journal Article