Related references
Note: Only part of the references are listed.SPARC: Simulation Package for Ab-initio Real-space Calculations
Qimen Xu et al.
SOFTWAREX (2021)
Al-, Ga-, Mg-, or Li-doped zinc oxide nanoparticles as electron transport layers for quantum dot light-emitting diodes
Alexei Alexandrov et al.
SCIENTIFIC REPORTS (2020)
Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning
Pedro Borlido et al.
NPJ COMPUTATIONAL MATERIALS (2020)
Synthesis and characterizations of rutile-TiO2 nanoparticles derived from chitin for potential photocatalytic applications
U. Nwankwo et al.
VACUUM (2019)
Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles
Angel Morales-Garcia et al.
NANOSCALE (2019)
ElectroLens: Understanding Atomistic Simulations through Spatially-Resolved Visualization of High-Dimensional Features
Xiangyun Lei et al.
2019 IEEE VISUALIZATION CONFERENCE (VIS) (2019)
SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn Sham calculations at high temperature
Phanish Suryanarayana et al.
COMPUTER PHYSICS COMMUNICATIONS (2018)
Water interactions on the surface of 50 nm rutile TiO2 nanoparticles using in situ DRIFTS
Maria Dimitra Kipreos et al.
SURFACE SCIENCE (2018)
Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT
Daniele Selli et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1-6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations
Oriol Lamiel-Garcia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Predicting Catalytic Activity of Nanoparticles by a DFT-Aided Machine-Learning Algorithm
Ryosuke Jinnouchi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis
Kyoung Chul Ko et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
The atomic simulation environment-a Python library for working with atoms
Ask Hjorth Larsen et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2017)
On nearsightedness in metallic systems for O(N) Density Functional Theory calculations: A case study on aluminum
Phanish Suryanarayana
CHEMICAL PHYSICS LETTERS (2017)
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems
Swarnava Ghosh et al.
COMPUTER PHYSICS COMMUNICATIONS (2017)
Metal Oxide Nanoparticles as Versatile Therapeutic Agents Modulating Cell Signaling Pathways: Linking Nanotechnology with Molecular Medicine
Robin Augustine et al.
APPLIED MATERIALS TODAY (2017)
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
Swarnava Ghosh et al.
COMPUTER PHYSICS COMMUNICATIONS (2017)
Spectral Quadrature method for accurate O (N) electronic structure calculations of metals and insulators
Phanisri P. Pratapa et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
Amp: A modular approach to machine learning in atomistic simulations
Alireza Khorshidi et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
Antimicrobial Treatment of Different Metal Oxide Nanoparticles: A Critical Review
Shokoh Parham et al.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY (2016)
Optimization algorithm for the generation of ONCV pseudopotentials
Martin Schlipf et al.
COMPUTER PHYSICS COMMUNICATIONS (2015)
A density functional study of structural, electronic and optical properties of titanium dioxide: Characterization of rutile, anatase and brookite polymorphs
Mazmira Mohamad et al.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2015)
Faceted metal and metal oxide nanoparticles: design, fabrication and catalysis
Jaya Pal et al.
NANOSCALE (2015)
Stable, Efficient, and All-Solution-Processed Quantum Dot Light-Emitting Diodes with Double-Sided Metal Oxide Nanoparticle Charge Transport Layers
Xuyong Yang et al.
ACS APPLIED MATERIALS & INTERFACES (2014)
Titanium Dioxide (Anatase and Rutile): Surface Chemistry, Liquid Solid Interface Chemistry, and Scientific Synthesis of Supported Catalysts
Kyriakos Bourikas et al.
CHEMICAL REVIEWS (2014)
Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis
Francesc Vines et al.
CHEMICAL SOCIETY REVIEWS (2014)
Defects in Surface Chemistry-Reductive coupling of Benzaldehyde on Rutile TiO2(110)
Peter M. Clawin et al.
CHEMISTRY-A EUROPEAN JOURNAL (2014)
Semi-Supervised Kernel Mean Shift Clustering
Saket Anand et al.
IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE (2014)
Selective glucose transformation by titania as a heterogeneous Lewis acid catalyst
Kiyotaka Nakajima et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2014)
Antimicrobial activity of the metals and metal oxide nanoparticles
Solmaz Maleki Dizaj et al.
MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS (2014)
On spectral quadrature for linear-scaling Density Functional Theory
Phanish Suryanarayana
CHEMICAL PHYSICS LETTERS (2013)
Inorganic nanostructures for photoelectrochemical and photocatalytic water splitting
Frank E. Osterloh
CHEMICAL SOCIETY REVIEWS (2013)
Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters
Lin Li et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Optimized norm-conserving Vanderbilt pseudopotentials
D. R. Hamann
PHYSICAL REVIEW B (2013)
Antimicrobial activity of metal oxide nanoparticles against Gram-positive and Gram-negative bacteria: a comparative study
Ameer Azam et al.
INTERNATIONAL JOURNAL OF NANOMEDICINE (2012)
Electronic Structure of F-Doped Bulk Rutile, Anatase, and Brookite Polymorphs of TiO2
Sergio Tosoni et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Doped-metal oxide nanoparticles for use as photocatalysts
C. Siriwong et al.
PROGRESS IN CRYSTAL GROWTH AND CHARACTERIZATION OF MATERIALS (2012)
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids
J. Kleis et al.
CATALYSIS LETTERS (2011)
Influence of exchange-correlation functionals on dielectric properties of rutile TiO2
Bora Lee et al.
CURRENT APPLIED PHYSICS (2011)
Ab-initio Electronic and Structural Properties of Rutile Titanium Dioxide
Chinedu E. Ekuma et al.
JAPANESE JOURNAL OF APPLIED PHYSICS (2011)
Size and Shape Dependence of the Electronic and Spectral Properties in TiO2 Nanoparticles
Sami Auvinen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Solar Water Splitting Cells
Michael G. Walter et al.
CHEMICAL REVIEWS (2010)
Deep versus Shallow Behavior of Intrinsic Defects in Rutile and Anatase TiO2 Polymorphs
Giuseppe Mattioli et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Ab initio studies of hydrogen and acceptor defects in rutile TiO2
Tor S. Bjorheim et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA plus U, and hybrid DFT calculations
Emanuele Finazzi et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Optical properties of anatase and rutile titanium dioxide:: Ab initio calculations for pure and anion-doped material
Faruque M. Hossain et al.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2008)
Ab initio study of the electronic states induced by oxygen vacancies in rutile and anatase TiO2
G. Mattioli et al.
PHYSICAL REVIEW B (2008)
Nanoparticles of silver oxide immobilized on different templates: highly efficient catalysts for three-component coupling of aldehyde-amine-alkyne
Yuqing Zhou et al.
ARKIVOC (2008)
A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface
Benjamin J. Morgan et al.
SURFACE SCIENCE (2007)
Generalized neural-network representation of high-dimensional potential-energy surfaces
Joerg Behler et al.
PHYSICAL REVIEW LETTERS (2007)
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
M Otani et al.
PHYSICAL REVIEW B (2006)
Nearsightedness of electronic matter
E Prodan et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Synthesis of titania-supported platinum catalyst: The effect of pH on morphology control and valence state during photodeposition
FX Zhang et al.
LANGMUIR (2004)
Structure and energetics of stoichiometric TiO2 anatase surfaces -: art. no. 155409
M Lazzeri et al.
PHYSICAL REVIEW B (2001)
Gas-phase photo-oxidation of toluene using nanometer-size TiO2 catalysts
AJ Maira et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2001)
Share Paper
