Articles

Search Articles

Advanced search
Help

Catalogue

Articles

Databases

X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (516) 516
Publication (116) 116
Conference Proceeding (55) 55
Patent (36) 36
Book Chapter (17) 17
Book / eBook (5) 5
Government Document (2) 2
Report (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
physics, condensed matter (146) 146
materials science, multidisciplinary (94) 94
chemistry, physical (93) 93
physics (82) 82
physics, applied (73) 73
nanoscience & nanotechnology (54) 54
chemistry, multidisciplinary (46) 46
materials science (42) 42
silicon (40) 40
condensed matter - materials science (38) 38
physics, atomic, molecular & chemical (38) 38
physics, multidisciplinary (37) 37
calculating (35) 35
computing (35) 35
counting (35) 35
electric digital data processing (35) 35
graphene (34) 34
condensed matter (33) 33
molecular-dynamics (32) 32
physics - materials science (27) 27
adsorption (24) 24
density-functional theory (24) 24
total-energy calculations (24) 24
computer simulation (23) 23
dynamics (23) 23
pseudopotentials (23) 23
surface (23) 23
simulation (22) 22
catalysis (21) 21
condensed matter - mesoscale and nanoscale physics (21) 21
energy (21) 21
oxygen (21) 21
scanning tunneling microscopy (21) 21
density functional theory (20) 20
growth (20) 20
index medicus (20) 20
metals (20) 20
analysis (18) 18
films (18) 18
scanning-tunneling-microscopy (18) 18
semiconductors (18) 18
oxidation (17) 17
gold (16) 16
physics - mesoscale and nanoscale physics (16) 16
physics, mathematical (16) 16
surfaces (15) 15
transition (15) 15
augmented-wave method (14) 14
chemistry (14) 14
computer science, interdisciplinary applications (14) 14
defects (14) 14
electronic structure (14) 14
catalysis, mesostructured materials, materials and chemistry by design, synthesis (13) 13
mathematical analysis (13) 13
model (13) 13
molecules (13) 13
ab-initio (12) 12
approximation (12) 12
density functionals (12) 12
diffusion (12) 12
hardware (12) 12
nanostructure (12) 12
research (12) 12
spectroscopy (12) 12
systems (12) 12
atoms (11) 11
catalysts (11) 11
co oxidation (11) 11
computer science, theory & methods (11) 11
heterostructures (11) 11
mathematical models (11) 11
multidisciplinary sciences (11) 11
nucleation (11) 11
simulations (11) 11
computer science, hardware & architecture (10) 10
computer systems (10) 10
electronic-structure (10) 10
electronics (10) 10
interface (10) 10
nanotechnology (10) 10
natural sciences (10) 10
naturvetenskap (10) 10
performance (10) 10
physics - computational physics (10) 10
superconductivity (10) 10
surface properties (10) 10
carbon (9) 9
catalytic-activity (9) 9
computer science (9) 9
datorsystem (9) 9
deformation (9) 9
density functional calculations (9) 9
dichtefunktionaltheorie (9) 9
electric fields (9) 9
equation (9) 9
insertion (9) 9
metallurgy & metallurgical engineering (9) 9
models, chemical (9) 9
models, molecular (9) 9
nanoparticles (9) 9
more...
Library Location Library Location
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


1. Atomic and electronic structure of solids
by Kaxiras, Efthimios
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
Details down arrow
2. Full Text Multiphysics simulations: Challenges and opportunities
by Keyes, David E and McInnes, Lois C and Woodward, Carol and Gropp, William and Myra, Eric and Pernice, Michael and Bell, John and Brown, Jed and Clo, Alain and Connors, Jeffrey and Constantinescu, Emil and Estep, Don and Evans, Kate and Farhat, Charbel and Hakim, Ammar and Hammond, Glenn and Hansen, Glen and Hill, Judith and Isaac, Tobin and Jiao, Xiangmin and Jordan, Kirk and Kaushik, Dinesh and Kaxiras, Efthimios and Koniges, Alice and Lee, Kihwan and Lott, Aaron and Lu, Qiming and Magerlein, John and Maxwell, Reed and McCourt, Michael and Mehl, Miriam and Pawlowski, Roger and Randles, Amanda P and Reynolds, Daniel and Rivière, Beatrice and Rüde, Ulrich and Scheibe, Tim and Shadid, John and Sheehan, Brendan and Shephard, Mark and Siegel, Andrew and Smith, Barry and Tang, Xianzhu and Wilson, Cian and Wohlmuth, Barbara
International Journal of High Performance Computing Applications, ISSN 1094-3420, 02/2013, Volume 27, Issue 1, pp. 4 - 83
We consider multiphysics applications from algorithmic and architectural perspectives, where "algorithmic" includes both mathematical analysis and... 
Multiphysics | loose and tight coupling | multirate | strong and weak coupling | multiscale | implicit and explicit algorithms | multimodel | COMPUTER SCIENCE, HARDWARE & ARCHITECTURE | RUNGE-KUTTA METHODS | EMBEDDED ANALYSIS CAPABILITIES | OVERLAYING SURFACE MESHES | FLUID-STRUCTURE INTERACTION | POSTERIORI ERROR ESTIMATION | MANAGING SOFTWARE COMPLEXITY | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | FREE NEWTON-KRYLOV | CONTROL-THEORETIC TECHNIQUES | COMPUTER SCIENCE, THEORY & METHODS | ADAPTIVE PROJECTION METHOD | IMPLICIT EXPLICIT METHODS | Computers | Couplings | Technology application | Usage | Computer-generated environments | Numerical analysis | Computer simulation | Innovations | Shafting | Studies | Software | Algorithms | Simulation | Mathematical analysis | Computer architecture | Computation | Joining | Mathematical models | Computer programs
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
3. Full Text A structural approach to relaxation in glassy liquids
by Schoenholz, S.S and Cubuk, E.D and Sussman, D.M and Kaxiras, E and Liu, A.J
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
Details down arrow
Digital rights down arrow
loading Loading Rights
4. Full Text Moir\'e of Moir\'e: Modeling Mechanical Relaxation in Incommensurate Trilayer van der Waals Heterostructures
by Zhu, Ziyan and Cazeaux, Paul and Luskin, Mitchell and Kaxiras, Efthimios
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
Details down arrow
Digital rights down arrow
loading Loading Rights
5. Full Text Magnetic resonance spectroscopy of an atomically thin material using a single-spin qubit
by Lovchinsky, I and Sanchez-Yamagishi, J.D and Urbach, E.K and Choi, S and Fang, S and Andersen, T.I and Watanabe, K and Taniguchi, T and Bylinskii, A and Kaxiras, E and Kim, P and Park, H and Lukin, M.D
Science, ISSN 0036-8075, 02/2017, Volume 355, Issue 6324, pp. 503 - 507
Two-dimensional (2D) materials offer a promising platform for exploring condensed matter phenomena and developing technological applications. However, the... 
ROOM-TEMPERATURE | NMR | DIAMOND | MULTIDISCIPLINARY SCIENCES | QUANTUM SIMULATOR | SENSOR | NANOSCALE | NQR | Nuclear magnetic resonance spectroscopy | Properties | Methods | Particles (Nuclear physics) | Materials | Testing | Magnetic resonance spectroscopy | Spectroscopy | Boron | Electronic properties | Composite materials | Impurities | Spectrum analysis | Color | Boron nitride | Nanotechnology | Platforms | Graphene | Coherence | Diamonds | Nanostructure | Color centers
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
6. Full Text Adsorption and Diffusion of Lithium on Layered Silicon for Li-Ion Storage
by Tritsaris, Georgios A and Kaxiras, Efthimios and Meng, Sheng and Wang, Enge
Nano Letters, ISSN 1530-6984, 05/2013, Volume 13, Issue 5, pp. 2258 - 2263
The energy density of Li-ion batteries depends critically on the specific charge capacity of the constituent electrodes. Silicene, the silicon analogue to... 
Lithium-ion battery | adatom adsorption | ab initio calculations | two-dimensional silicon | energy storage | surface diffusion | PHYSICS, CONDENSED MATTER | INSERTION | ENERGY | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | ELECTRODES | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | BATTERY ANODES | CHEMISTRY, MULTIDISCIPLINARY | PLASTIC-DEFORMATION | NANOWIRES | Electric Power Supplies | Ions - chemistry | Adsorption | Lithium - chemistry | Surface Properties | Diffusion | Silicon - chemistry | Electrodes | Diffusion layers | Graphene | Diffusion barriers | Lithium | Silicon | Mathematical models
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
7. Full Text Identifying structural flow defects in disordered solids using machine-learning methods
by Cubuk, E.D and Schoenholz, S.S and Rieser, J.M and Malone, B.D and Rottler, J and Durian, D.J and Kaxiras, E and Liu, A.J
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
Details down arrow
Digital rights down arrow
loading Loading Rights
8. Full Text Unconventional superconductivity in magic-angle graphene superlattices
by Cao, Yuan and Fatemi, Valla and Fang, Shiang and Watanabe, Kenji and Taniguchi, Takashi and Kaxiras, Efthimios and Jarillo-Herrero, Pablo
Nature, ISSN 0028-0836, 04/2018, Volume 556, Issue 7699, pp. 43 - 50
The behaviour of strongly correlated materials, and in particular unconventional superconductors, has been studied extensively for decades, but is still not... 
HIGH-TEMPERATURE SUPERCONDUCTIVITY | DIRAC FERMIONS | GROUND-STATE | INSULATOR | FIELD | MULTIDISCIPLINARY SCIENCES | MOIRE BANDS | PHYSICS | BILAYER GRAPHENE | LIQUIDS | Research | Superlattices as materials | Graphene | Superconductivity | Electric properties | Unconventional superconductors | Transition temperature | Temperature | Data analysis | Fermi surfaces | Lattices | Oscillations | Oxides | Neutrality | Cuprates | Energy | Temperature effects | Banded structure | Superlattices | Copper | Unconventional superconductivity | Copper oxides | Carrier density | Electron phonon interactions
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
9. Full Text Electron and Hole Dynamics in Dye-Sensitized Solar Cells: Influencing Factors and Systematic Trends
by Meng, Sheng and Kaxiras, Efthimios
Nano Letters, ISSN 1530-6984, 04/2010, Volume 10, Issue 4, pp. 1238 - 1247
We investigate electron and hole dynamics upon photon excitation in dye-sensitized solar cells, using a recently developed method based on real-time evolution... 
Solar cell | Ultrafast dynamics | Energy harvest | Charge injection | TDDFT | energy harvest | RECOMBINATION | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TIO2 NANOWIRE | CHEMISTRY, MULTIDISCIPLINARY | ARRAYS | charge injection | INJECTION | ORGANIC SENSITIZERS | CHARGE SEPARATION | ABSORPTION | DENSITY-FUNCTIONAL THEORY | EFFICIENCY | solar cell | Solar Energy | Models, Chemical | Nanoparticles - chemistry | Semiconductors | Time Factors | Computer Simulation | Surface Properties | Titanium - chemistry | Nanotechnology - instrumentation | Coloring Agents - chemistry | Electrons
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
10. Full Text Polyiodide-Doped Graphene
by Hoyt, Robert A and Remillard, E. Marielle and Cubuk, Ekin D and Vecitis, Chad D and Kaxiras, Efthimios
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
Details down arrow
Digital rights down arrow
loading Loading Rights
11. Full Text Graphene nanoflakes with large spin
by Wang, WL and Meng, S and Kaxiras, E
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
Details down arrow
Digital rights down arrow
loading Loading Rights
12. Full Text Correlated insulator behaviour at half-filling in magic-angle graphene superlattices
by Cao, Yuan and Fatemi, Valla and Demir, Ahmet and Fang, Shiang and Tomarken, Spencer L and Luo, Jason Y and Sanchez-Yamagishi, Javier D and Watanabe, Kenji and Taniguchi, Takashi and Kaxiras, Efthimios and Ashoori, Ray C and Jarillo-Herrero, Pablo
Nature, ISSN 0028-0836, 04/2018, Volume 556, Issue 7699, pp. 80 - 84
A van der Waals heterostructure is a type of metamaterial that consists of vertically stacked two-dimensional building blocks held together by the van der... 
BLOCH ELECTRONS | DIRAC FERMIONS | FIELD | MULTIDISCIPLINARY SCIENCES | DER-WAALS HETEROSTRUCTURES | MOIRE BANDS | TRANSITIONS | HUBBARD-MODEL | BILAYER GRAPHENE | CAPACITANCE | Properties | Superlattices as materials | Observations | Graphene | Insulating materials | Insulation (Heat) | Unconventional superconductors | Interlayers | Correlation | Boron nitride | Hybridization | Phase transitions | Coupling (molecular) | Boron | Energy | Misalignment | Spectrum analysis | Molecular beam epitaxy | Two dimensional bodies | Electromagnetism | Spectrum allocation | Van der Waals forces | Metamaterials | Properties (attributes) | Electronics industry | Superlattices | Epitaxial growth | Magnetic fields | Heterostructures | Electrons
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
13. Full Text Complexation of Flavonoids with Iron:  Structure and Optical Signatures
by Ren, Jun and Meng, Sheng and Lekka, Ch. E and Kaxiras, Efthimios
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
Details down arrow
Digital rights down arrow
loading Loading Rights
14. Full Text Direct correlation of crystal structure and optical properties in wurtzite/zinc-blende GaAs nanowire heterostructures
by Heiss, Martin and Conesa-Boj, Sonia and Ren, Jun and Tseng, Hsiang-Han and Gali, Adam and Rudolph, Andreas and Uccelli, Emanuele and Peiró, Francesca and Morante, Joan Ramon and Schuh, Dieter and Reiger, Elisabeth and Kaxiras, Efthimios and Arbiol, Jordi and Fontcuberta I Morral, Anna
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
Details down arrow
Digital rights down arrow
loading Loading Rights
15. Full Text Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations
by Meng, Sheng and Kaxiras, Efthimios
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
Details down arrow
Digital rights down arrow
loading Loading Rights
16. Full Text Non-speculative load reordering in total store ordering
by Kaxiras, Stefanos and Carlson, Trevor E and Alipour, Mehdi and Ros, Alberto and Teknisk-naturvetenskapliga vetenskapsområdet and Uppsala universitet and Institutionen för informationsteknologi and Datorteknik and Matematisk-datavetenskapliga sektionen
IEEE Micro, ISSN 0272-1732, 05/2018, Volume 38, Issue 3, pp. 48 - 57
Load reordering is important for performance. It allows a core to continue performing accesses to the memory system even when there are older,... 
Performance evaluation | speculation | TSO | Program processors | coherence | Memory management | System recovery | Delays | memory model | Load modeling | hardware | COMPUTER SCIENCE, SOFTWARE ENGINEERING | COMPUTER SCIENCE, HARDWARE & ARCHITECTURE | Load | Memory (computers) | Loads (forces) | Data- och informationsvetenskap | Datavetenskap (datalogi) | Naturvetenskap | Natural Sciences | Computer Sciences | Computer and Information Sciences
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
17. Full Text Imaginary-Time Time-Dependent Density Functional Theory and Its Application for Robust Convergence of Electronic States
by Flamant, C and Kolesov, G and Manousakis, E and Kaxiras, E
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
Details down arrow
Digital rights down arrow
loading Loading Rights