Ushbu ish iqtibos qilgan ishlar

63 ta ish

Ish: Density Functional Investigation of the Adsorption of Ethanol–Water Mixture on the Pt(111) Surface

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks
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DFT studies for cleavage of C$z.sbnd;C and C$z.sbnd;O bonds in surface species derived from ethanol on Pt(111)
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Current Status of Hydrogen Production Techniques by Steam Reforming of Ethanol: A Review
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Ushbu ish iqtibos qilgan ishlar

Generalized Gradient Approximation Made Simple

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Projector augmented-wave method

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

From ultrasoft pseudopotentials to the projector augmented-wave method

Introduction to Solid State Physics

ReaxFF: A Reactive Force Field for Hydrocarbons

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

<i>Ab initio</i>molecular dynamics for open-shell transition metals

The work function of the elements and its periodicity

General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces

Ternary Pt/Rh/SnO2 electrocatalysts for oxidizing ethanol to CO2

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks

DFT studies for cleavage of C$z.sbnd;C and C$z.sbnd;O bonds in surface species derived from ethanol on Pt(111)

Renewable Hydrogen from Ethanol by Autothermal Reforming

Calculation of the lattice constant of solids with semilocal functionals

Structure and Bonding of Water on Pt(111)

Current Status of Hydrogen Production Techniques by Steam Reforming of Ethanol: A Review

Adsorption of Xe Atoms on Metal Surfaces: New Insights from First-Principles Calculations

Metal-catalysed steam reforming of ethanol in the production of hydrogen for fuel cell applications

Theoretical study of<b><i>n</i></b>-alkane adsorption on metal surfaces

Xe adsorption on metal surfaces: First-principles investigations