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2003, ISBN 0521810108, xx, 676
This text is a modern treatment of the theory of solids. The core of the book deals with the physics of electron and phonon states in crystals and how they... 
Solid state physics | Atomic structure | Solids | Physics
Book
International Journal of High Performance Computing Applications, ISSN 1094-3420, 02/2013, Volume 27, Issue 1, pp. 4 - 83
Journal Article
Nature Physics, ISSN 1745-2473, 05/2016, Volume 12, Issue 5, pp. 469 - 471
  In contrast with crystallization, there is no noticeable structural change at the glass transition. Characteristic features of glassy dynamics that appear... 
Liquids | Crystallization | Glass | Correlation | Dynamics | Softness | Evolution | Glassy | Dynamical systems | Three dimensional
Journal Article
11/2019
The incommensurate stacking of multi-layered two-dimensional materials is a challenging problem from a theoretical perspective and an intriguing avenue for... 
Physics - Mesoscale and Nanoscale Physics
Journal Article
Science, ISSN 0036-8075, 02/2017, Volume 355, Issue 6324, pp. 503 - 507
Journal Article
Physical Review Letters, ISSN 0031-9007, 03/2015, Volume 114, Issue 10, p. 108001
We use machine-learning methods on local structure to identify flow defects-or particles susceptible to rearrangement-in jammed and glassy systems. We apply... 
AMORPHOUS SOLIDS | DYNAMICS | SUPERCOOLED LIQUID | PHYSICS, MULTIDISCIPLINARY | METALLIC GLASSES | DEFORMATION | Rest | Compressing | Dynamics | Pillars | Two dimensional | Glass transition temperature | Three dimensional | Defects | Physics - Soft Condensed Matter
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 01/2017, Volume 121, Issue 1, pp. 609 - 615
Iodine-doped graphene has recently attracted significant interest as a result of its enhanced conductivity and improved catalytic activity. Using density... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | ALGORITHM | CHEMISTRY, PHYSICAL | IODINE | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | CATALYST | INITIO MOLECULAR-DYNAMICS | TRANSITION | ELECTROCATALYTIC OXYGEN REDUCTION | FILMS | ENHANCEMENT | NITROGEN
Journal Article
NANO LETTERS, ISSN 1530-6984, 01/2008, Volume 8, Issue 1, pp. 241 - 245
We investigate, using benzenoid graph theory and first-principles calculations, the magnetic properties of arbitrarily shaped finite graphene fragments to... 
NANORIBBONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO CALCULATIONS | SYSTEMS | NANOSCIENCE & NANOTECHNOLOGY | MAGNETIC-PROPERTIES | EDGE-STATE | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 02/2008, Volume 112, Issue 6, pp. 1845 - 1850
Flavonoids exhibit antioxidant behavior believed to be related to their metal ion chelation ability. We investigate the complexation mechanism of several... 
GAS | CHEMISTRY, PHYSICAL | QUERCETIN | LIPID-PEROXIDATION | ANTIOXIDANTS | CHELATION | Algorithms | Iron - chemistry | Mass Spectrometry | Molecular Conformation | Models, Molecular | Flavonoids - chemistry | Spectrophotometry, Ultraviolet | Flavonoids | Flavones | Analysis | Bioflavonoids | Density functionals | Mechanical properties | Iron | Structure | In situ hybridization
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 01/2011, Volume 83, Issue 4
A method for the direct correlation at the nanoscale of structural and optical properties of single GaAs nanowires is reported. Nanowires consisting of 100%... 
SEMICONDUCTOR NANOWIRES | PHYSICS, CONDENSED MATTER | SUPERLATTICES | BUILDING-BLOCKS | SILICON NANOWIRES | GROWTH | DEVICES | ZINCBLENDE | INDIUM-PHOSPHIDE NANOWIRES | III-V NANOWIRES | Physics - Mesoscale and Nanoscale Physics
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2008, Volume 129, Issue 5, pp. 054110 - 054110-12
We present a method suitable for large-scale accurate simulations of excited state dynamics within the framework of time-dependent density functional theory... 
MOLECULAR-DYNAMICS | NONADIABATIC COUPLINGS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | OZONE | QUANTUM-CLASSICAL DYNAMICS | SYSTEMS | ELECTRON-ION DYNAMICS | CONICAL INTERSECTIONS | CIS-TRANS PHOTOISOMERIZATION | PHOTODISSOCIATION
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 11/2019, Volume 15, Issue 11, pp. 6036 - 6045
Reliable and robust convergence to the electronic ground state within density functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in... 
CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | DFT | APPROXIMATION | EQUATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Time dependence | Electron states | Computer simulation | Theory | Self consistent fields | Evolution | Ground state | Density functional theory | Wave functions | Statistical mechanics | Convergence
Journal Article