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Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 11/2017, Volume 19, Issue 43, pp. 2931 - 2946
Despite the usefulness of curly arrows in chemistry, their relationship with real electron density flows is still imprecise, and even their direct connection to quantum chemistry is still controversial... 
Potential energy | First principles | Quantum chemistry | Chemical reactions | Density distribution | Quantum physics | Chemistry | Catastrophe theory | Quantum mechanics | Apertures | Chemical bonds | Evolution | Electron density | Reaction mechanisms | Quantum theory | Electrons
Journal Article
Japanese Journal of Applied Physics, ISSN 0021-4922, 08/2018, Volume 57, Issue 8, p. 8
We review first-principles calculation methods of electron transport at the atomistic level based on the density functional theory... 
WIRES | PHYSICS, APPLIED | MOLECULE | FIELD | SINGLE-CRYSTAL TRANSISTORS | SURFACE | SCANNING-TUNNELING-MICROSCOPY | 1ST-PRINCIPLES CALCULATION | TIP | ATOM | Time dependence | Density functional theory | First principles | Green's functions | Transport phenomena | Electron transport
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 03/2013, Volume 4, Issue 6, pp. 975 - 981
.... The method is based on rapid, time-resolved nanobeam electron diffraction (NBD) combined with high-angle annular dark field scanning/transmission electron microscopy (HAADF-STEM... 
Molecular Structure, Quantum Chemistry, and General Theory | aberration-corrected microscopy | first-principles density functional theory | structure determination | metal nanoparticles | low voltages
Journal Article
Applied surface science, ISSN 0169-4332, 2019, Volume 471, pp. 185 - 195
Journal Article
Nano Letters, ISSN 1530-6984, 12/2016, Volume 16, Issue 12, pp. 7993 - 7998
Optical pumping of solids creates a nonequilibrium electronic structure where electrons and photons combine to form quasiparticles of dressed electronic states... 
photoelectron spectroscopy | Floquet theory | First-principles calculations | pump-probe spectroscopy | nonequilibrium bandstructure | PHYSICS, CONDENSED MATTER | STATES | PHYSICS, APPLIED | SPIN | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CHEMISTRY, MULTIDISCIPLINARY | FLOQUET-BLOCH
Journal Article
by Yao, Y and Yost, DC and Kanai, Y
Physical review letters, ISSN 0031-9007, 08/2019, Volume 123, Issue 6, p. 066401
Understanding the role of core-electron excitation in liquid water under proton irradiation has become important due to the growing use of proton beams in radiation oncology... 
PHYSICS, MULTIDISCIPLINARY | ENERGY DEPOSITION | BEAMS | LIQUID WATER | DYNAMICS | POWER | IONS | MODEL | SIMULATION | COLLISION CROSS-SECTIONS | DIELECTRIC RESPONSE | Water | Perturbation theory | First principles | Water chemistry | Computer simulation | Velocity | Time dependence | Stopping power | Ionizing radiation | Perturbation methods | Proton irradiation | Density functional theory | Excitation | Energy transfer | Electrons | Proton beams
Journal Article
Chemphyschem, ISSN 1439-4235, 2018, Volume 19, Issue 20, pp. 2635 - 2644
... distortions due to stereochemically active electron lone pair distributions. In this computational and experimental study, we present analyses of the lattice structure... 
first-principles simulations | bournonites | thermal conductivity | thermoelectricity | density functional theory | TRANSPORT-PROPERTIES | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CRYSTAL | THERMAL-CONDUCTIVITY | INITIO MOLECULAR-DYNAMICS | Density functionals | Analysis | Electric properties
Journal Article
Nature physics, ISSN 1745-2481, 2019, Volume 15, Issue 11, pp. 1145 - 1149
Transition metals, with their densely confined and strongly coupled valence electrons, are key constituents of many materials with unconventional properties(1... 
PHYSICS, MULTIDISCIPLINARY | LIFETIMES | Dynamic response | Femtosecond | First principles | Electronic properties | Transition metals | Steering | Metals | Insulators | High temperature superconductors | Time | Phase transitions | Strong interactions (field theory) | Time dependence | Screening | Electronic structure | Absorption | Thermalization (energy absorption) | Localization | Electrons
Journal Article
PHYSICAL REVIEW LETTERS, ISSN 0031-9007, 05/2019, Volume 122, Issue 18, p. 1
Journal Article