Quantum chemical DFT study of molecular adsorption of H2S on clean and chemically modified Au(1 1 0) surfaces

Water facilitates oxygen migration on gold surfaces

(2018) Fang Xu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

H2S adsorption and dissociation on Rh(110) surface: a first-principles study

(2018) Tariq Usman et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Comprehensive theoretical analysis of the influence of surface alloying by zinc on the catalytic performance of Cu(1 1 0) for the production of methanol from CO2 selective hydrogenation: Part 1 – Thermochemical aspects

(2018) Xu Fan et al.   APPLIED SURFACE SCIENCE

Single-layer MoS2 formation by sulfidation of molybdenum oxides in different oxidation states on Au(111)

(2017) Norberto Salazar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quasiparticle self-consistent GW electronic band structure of Cd-IV-N2 compounds

(2017) Sai Lyu et al.   PHYSICAL REVIEW MATERIALS

Comparative Theoretical Study of the Chemistry of Hydrogen Sulfide on Cu(100) and Au(100): Implications for Sulfur Tolerance of Water Gas Shift Nanocatalysts

(2016) Qian-Lin Tang et al.   Journal of Physical Chemistry C

Adsorption behaviors of hydrogen sulphide on Au(110) nanoslit array surfaces using molecular dynamics simulations

(2016) Jenn-Kun Kuo et al.   MOLECULAR SIMULATION

Beyond the staple motif: a new order at the thiolate–gold interface

(2016) Guoxiang Hu et al.   Nanoscale

Adsorption and reaction of H2S on Cu(110) studied using scanning tunneling microscopy

(2016) Akitoshi Shiotari et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes

(2016) Michael Fischer et al.   THEORETICAL CHEMISTRY ACCOUNTS

Long-Range Displacive Reconstruction of Au(110) Triggered by Low Coverage of Sulfur

(2015) Holly Walen et al.   Journal of Physical Chemistry C

Adsorption of H 2 S molecules on non-carbonic and decorated carbonic graphenes: A van der Waals density functional study

(2014) M.D. Ganji et al.   COMPUTATIONAL MATERIALS SCIENCE

1,4-Benzenedimethanethiol Interaction with Au(110), Ag(111), Cu(100), and Cu(111) Surfaces: Self-Assembly and Dissociation Processes

(2014) Juanjuan Jia et al.   Journal of Physical Chemistry C

H2S splitting on Cu(110): Insight from combined periodic density functional theory calculations and microkinetic simulation

(2013) Qian-Lin Tang   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A Density Functional Theory Study on Carbon Monoxide Adsorption on Platinum–Osmium and Platinum–Ruthenium–Osmium Alloys

(2012) Nicholas Dimakis et al.   Journal of Physical Chemistry C

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

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of human insulin on single-crystal gold surfaces investigated by in situ scanning tunnelling microscopy and electrochemistry

(2010) Anna C. Welinder et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Influence of Au promoter on hydrodesulfurization activity of thiophene over sulfided Au–Ni/SiO2 bimetallic catalysts

(2009) Zhanghuai Suo et al.   CATALYSIS COMMUNICATIONS

Localizing normal modes in large molecules

(2009) Christoph R. Jacob et al.   JOURNAL OF CHEMICAL PHYSICS

Submolecular Electronic Mapping of Single Cysteine Molecules by in Situ Scanning Tunneling Imaging

(2009) Jingdong Zhang et al.   LANGMUIR

DFT Study of Dissociative Adsorption of Hydrogen Sulfide on Cu(111) and Au(111)

(2008) P. N. Abufager et al.   LANGMUIR

First-principles studies of H2S adsorption and dissociation on metal surfaces

(2008) Dominic R. Alfonso   SURFACE SCIENCE