Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies
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November 2015 |
Enhanced Hydrogen Evolution Catalysis from Chemically Exfoliated Metallic MoS 2 Nanosheets
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May 2013 |
Identification of Descriptors for the CO Interaction with Metal Nanoparticles
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March 2010 |
Coordination polymer structure and revisited hydrogen evolution catalytic mechanism for amorphous molybdenum sulfide
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March 2016 |
From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides
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October 2009 |
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
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October 2006 |
Projector augmented-wave method
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December 1994 |
Mapping Catalytically Relevant Edge Electronic States of MoS 2
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February 2018 |
Negative Poisson’s ratio in 1T-type crystalline two-dimensional transition metal dichalcogenides
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May 2017 |
Self-Consistent Model of Hydrogen Chemisorption
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February 1969 |
Molecular Orbital View of Chemisorbed Carbon Monoxide
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October 1964 |
Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors
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October 2015 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
An improved d-band model of the catalytic activity of magnetic transition metal surfaces
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November 2016 |
Strain-controlled electrocatalysis on multimetallic nanomaterials
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September 2017 |
New Bonding Model of Radical Adsorbate on Lattice Oxygen of Perovskites
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October 2018 |
Hydrogénations et déshydrogénations par catalyse
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July 1911 |
A chemical and theoretical way to look at bonding on surfaces
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July 1988 |
High-resolution X-ray luminescence extension imaging
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February 2021 |
Conducting MoS 2 Nanosheets as Catalysts for Hydrogen Evolution Reaction
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November 2013 |
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
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June 2016 |
Activity origin and catalyst design principles for electrocatalytic hydrogen evolution on heteroatom-doped graphene
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September 2016 |
Bending Two-Dimensional Materials To Control Charge Localization and Fermi-Level Shift
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March 2016 |
Biomimetic Hydrogen Evolution: MoS2 Nanoparticles as Catalyst for Hydrogen Evolution
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June 2005 |
Self-optimizing, highly surface-active layered metal dichalcogenide catalysts for hydrogen evolution
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July 2017 |
The role of electronic coupling between substrate and 2D MoS2 nanosheets in electrocatalytic production of hydrogen
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June 2016 |
A density functional theory study of H2S decomposition on the (111) surfaces of model Pd-alloys
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December 2007 |
Biomimetic Hydrogen Evolution: MoS 2 Nanoparticles as Catalyst for Hydrogen Evolution
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April 2005 |
Efficient first-principles prediction of solid stability: Towards chemical accuracy
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journal
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March 2018 |
Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis
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journal
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August 2012 |
Band offsets and heterostructures of two-dimensional semiconductors
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journal
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January 2013 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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journal
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July 1996 |
Fundamental Concepts in Heterogeneous Catalysis
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book
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January 2014 |
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT: Tool to Extract Chemical Bonding
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journal
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February 2016 |
Engineering the surface structure of MoS2 to preferentially expose active edge sites for electrocatalysis
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journal
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October 2012 |
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT
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text
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January 2016 |
Why gold is the noblest of all the metals
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journal
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July 1995 |
Identification of the "Active Sites" of a Surface-Catalyzed Reaction
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journal
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September 1996 |
Design Principles for Heteroatom-Doped Carbon Nanomaterials as Highly Efficient Catalysts for Fuel Cells and Metal-Air Batteries
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journal
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September 2015 |
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
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journal
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February 2020 |
Two-dimensional metallic tantalum disulfide as a hydrogen evolution catalyst
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journal
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October 2017 |
The mechanism of hydrogen adsorption on transition metal dichalcogenides as hydrogen evolution reaction catalyst
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journal
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January 2017 |
All The Catalytic Active Sites of MoS 2 for Hydrogen Evolution
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journal
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December 2016 |
Trends in electrocatalysis on extended and nanoscale Pt-bimetallic alloy surfaces
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February 2007 |
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
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journal
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May 2021 |
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
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journal
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June 2011 |
A systematic DFT study of hydrogen diffusion on transition metal surfaces
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journal
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September 2012 |
Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
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journal
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June 2015 |
Towards the computational design of solid catalysts
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journal
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April 2009 |
Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries
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journal
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June 2011 |
Probing the Limits of d-Band Center Theory: Electronic and Electrocatalytic Properties of Pd-Shell–Pt-Core Nanoparticles
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journal
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July 2015 |
Identification of Active Edge Sites for Electrochemical H2 Evolution from MoS2 Nanocatalysts
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journal
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July 2007 |
Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations
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journal
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June 2008 |
Hydrogen adsorption on doped MoS2 nanostructures
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journal
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November 2017 |
Tuning layer-hybridized moiré excitons by the quantum-confined Stark effect
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journal
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November 2020 |
An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces
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journal
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March 2019 |
Strongly Constrained and Appropriately Normed Semilocal Density Functional
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preprint
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January 2015 |
Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
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text
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January 2015 |
Negative Poisson's Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides
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text
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January 2017 |