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Journal of the American Chemical Society, ISSN 0002-7863, 06/2010, Volume 132, Issue 23, pp. 8210 - 8218
Structural, electronic, and optical properties of the thiolate-protected Au-38(SR)(24) cluster are studied by density-functional theory computations (R = CH3... 
GOLD CLUSTERS | CIRCULAR-DICHROISM | AU-25 CLUSTER | CRYSTAL-STRUCTURE | SIMPLE METAL-CLUSTERS | AEROBIC OXIDATION | SHELL STRUCTURE | OPTICAL-ABSORPTION SPECTRA | DENSITY-FUNCTIONAL THEORY | CATALYTIC-ACTIVITY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Nature Chemistry, ISSN 1755-4330, 04/2010, Volume 2, Issue 4, pp. 329 - 334
Finely dispersed nanometre-scale gold particles are known to catalyse several oxidation reactions in aerobic, ambient conditions. The catalytic activity has... 
NANOCLUSTERS | AUGMENTED-WAVE METHOD | NANOPARTICLE CATALYSTS | CRYSTAL-STRUCTURE | CHEMISTRY | AU-2(-) | SUPERATOMS | METAL-CLUSTERS | CHEMISTRY, MULTIDISCIPLINARY | ATOM
Journal Article
2016, Directions in development : poverty, ISBN 9781464808135, xviii, 189 pages
"Stitches to Riches is motivated by South Asia's urgent need to create more and better jobs for a growing population. This book investigates the region's... 
Clothing workers | Economic development | Clothing trade | TRADE | JOBS | APPAREL AND TEXTILE | SOUTH ASIA | CHINA | PAKISTAN | QUALITY OF EMPLOYMENT | SRI LANKA | ECONOMIC DEVELOPMENT | BANGLADESH | INDIA | FEMALE
Book
The Journal of Chemical Physics, ISSN 0021-9606, 12/2017, Volume 147, Issue 23, p. 234102
Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and... 
PSEUDOPOTENTIALS | KINETIC-ENERGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | STATISTICAL ATOM | ELECTRON-DENSITY | Atomic properties | Nuclei (nuclear physics) | Model accuracy
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 7/2008, Volume 105, Issue 27, pp. 9157 - 9162
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2016, Volume 145, Issue 24, p. 244504
We explore different schemes for improved accuracy of entropy calculations in aqueous liquid mixtures from molecular dynamics (MD) simulations. We build upon... 
N,N-DIMETHYLFORMAMIDE | HARD-SPHERES | ALCOHOL | TEMPERATURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | ACETONITRILE | MODEL | FREE-ENERGY | WATER | ENTROPY | Degrees of freedom | Computer simulation | Molecular dynamics | Entropy | Partitions | Simulation | Acetonitrile | Butanol | Thermodynamic properties | Kinetic energy | Sampling | Energy transfer | Combinatorial analysis
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 06/2015, Volume 27, Issue 24, p. 245901
We present a computational study of spontaneous polarization and piezoelectricity in ScxAl1-xN alloys in the compositional range from x = 0 to x = 0.5,... 
polarization | nitride | piezoelectricity | berry phase | ScAlN | THIN-FILMS | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | ALLOYS | SOLIDS | ALUMINUM NITRIDE | MACROSCOPIC POLARIZATION
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 08/2018, Volume 9, Issue 16, pp. 4789 - 4794
Recent experimental duplexes of DNA stabilized by Ag cations, pairing homostrands of guanine–guanine, cytosine–cytosine, adenine–thymine, and thymine–thymine,... 
TRANSITION | PSEUDOPOTENTIALS | CIRCULAR-DICHROISM | CLUSTERS | DNA | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | PAIRS
Journal Article
Carbon, ISSN 0008-6223, 10/2014, Volume 77, pp. 1168 - 1182
We present a computational study of tetrahedral amorphous carbon surfaces within density functional theory. The samples studied contain of the order of 250–300... 
CHEMISTRY, PHYSICAL | DIAMOND-LIKE CARBON | MATERIALS SCIENCE, MULTIDISCIPLINARY | RING STATISTICS | Density functionals | Specific gravity | Analysis | Computer simulation | Mathematical analysis | Atomic properties | Tools | Density functional theory | Position (location) | Carbon | Density
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2014, Volume 141, Issue 23, p. 234102
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves... 
EXCHANGE | ENERGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Diamonds | Density functional theory | Lattice parameters | Kinetic energy | Methods | Bulk modulus | Electrons | Convergence | MEV RANGE | DENSITY FUNCTIONAL METHOD | ELECTRONS | KINETIC ENERGY | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | CONVERGENCE | LATTICE PARAMETERS | SOLUTIONS | ACCURACY
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 05/2015, Volume 119, Issue 20, pp. 11250 - 11259
This report concerns the remarkable fine structure reported recently in the optical absorption spectrum of the ubiquitous icosahedral Au-144(SR)(60) cluster... 
APPROXIMATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | SIZE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TIME | MOLECULES | NANOCLUSTERS | NANOPARTICLES | PSEUDOPOTENTIALS | INHIBITION | SPECTROSCOPY | SURFACE-PLASMON RESONANCE | Physics
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2017, Volume 13, Issue 8, pp. 3432 - 3441
We present a complete methodology to consistently estimate redox potentials strictly from first-principles, without any experimental input. The methodology is... 
SYSTEM | DIAGRAMS | AUGMENTED-WAVE METHOD | FERROCENE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | ELECTRODES | CHEMISTRY, PHYSICAL | ENERGY CALCULATIONS | CYCLIC VOLTAMMETRY | SIMULATIONS | 2-PHASE THERMODYNAMIC MODEL
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2017, Volume 13, Issue 12, pp. 6010 - 6022
A multiscale density functional theory–quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient electrostatic coupling... 
DENSITY | SOLVENT MOLECULES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | CHEMISTRY, PHYSICAL | X-RAY-SCATTERING | POTENTIAL FUNCTIONS | BINDING-ENERGIES | MODEL | MOLECULAR-DYNAMICS SIMULATIONS | TRIPLET EXCITED-STATE
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2017, Volume 7, Issue 1, p. 6982
Atomic/molecular layer deposition (ALD/MLD) offers unique possibilities in the fabrication of inorganic-organic thin films with novel functionalities.... 
CONSTITUENT | DENSITY | CRYSTAL-STRUCTURE | DNA | MULTIDISCIPLINARY SCIENCES | GAS-PHASE | ABSORPTION | SPECTRA | DERIVATIVES | ELECTRONICS | AQUEOUS-SOLUTION | Thin films | Fluorescence | Sodium | Films | Uracil
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 05/2010, Volume 1, Issue 10, pp. 1528 - 1532
Understanding the structure and conductance of the molecular junction between benzene dithiolates (BDT) and gold electrodes has posed a classic unsolved... 
Nanops and Nanostructures | CONDUCTANCE | CRYSTAL-STRUCTURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CLUSTER | ELECTRON-TRANSPORT
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 11/2016, Volume 120, Issue 46, pp. 26342 - 26349
Here we show that uracil and sodium form a three-dimensional metal-mediated nucleic acid network; it is grown in atomic/molecular layer-by-layer manner using... 
THIN-FILMS | EXCITED-STATE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | RAY CRYSTAL-STRUCTURE | AQUEOUS-SOLUTION | INFRARED-SPECTRA | DNA | GAS-PHASE | METAL-SURFACES | ATOMIC LAYER DEPOSITION | RNA BASES
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 08/2010, Volume 114, Issue 32, pp. 13571 - 13576
Journal Article
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