Mechanistic Studies of Water–Gas-Shift Reaction on Transition Metals
|
journal
|
September 2011 |
The temperature dependence of methane dissociation on Ni(111) and Pt(111): Mixed quantum-classical studies of the lattice response
|
journal
|
April 2010 |
Generalized Gradient Approximation Made Simple
|
journal
|
October 1996 |
Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities
|
journal
|
April 2001 |
Dissociative Chemisorption of Methane on Pt(110)-(1×2): Effects of Lattice Motion on Reactions at Step Edges
|
journal
|
May 2013 |
On the Analytical Mechanics of Chemical Reactions. Quantum Mechanics of Linear Collisions
|
journal
|
December 1966 |
Methane activation on Ni(111): Effects of poisons and step defects
|
journal
|
October 2005 |
Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD 3 + Pt(111): New Insights into a Prototypical Gas–Surface Reaction
|
journal
|
March 2014 |
Projector augmented-wave method
|
journal
|
December 1994 |
Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface
|
journal
|
November 2013 |
Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional
|
journal
|
January 2016 |
Effects of Lattice Motion on Dissociative Chemisorption: Toward a Rigorous Comparison of Theory with Molecular Beam Experiments
|
journal
|
November 2016 |
The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian
|
journal
|
November 2013 |
Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface
|
journal
|
April 2014 |
Site-specific dissociation dynamics of H 2 /D 2 on Ag(111) and Co(0001) and the validity of the site-averaging model
|
journal
|
September 2015 |
From ultrasoft pseudopotentials to the projector augmented-wave method
|
journal
|
January 1999 |
Methane Dissociation on Ni(111): A New Understanding of the Lattice Effect
|
journal
|
December 2009 |
DFT study of the water gas shift reaction on Ni(111), Ni(100) and Ni(110) surfaces
|
journal
|
February 2016 |
CO 2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis
|
journal
|
February 2012 |
Mode-selective chemistry on metal surfaces: The dissociative chemisorption of CH 4 on Pt(111)
|
journal
|
May 2016 |
Surface chemistry of carbon dioxide
|
journal
|
January 1996 |
Chemisorption of CO 2 on Nickel Surfaces
|
journal
|
October 2005 |
Dynamics of Water Dissociative Chemisorption on Ni(111): Effects of Impact Sites and Incident Angles
|
journal
|
April 2015 |
Mode- and Bond-Selective Chemistry on Metal Surfaces: The Dissociative Chemisorption of CHD 3 on Ni(111)
|
journal
|
March 2015 |
A time‐dependent approach to flux calculation in molecular photofragmentation: Vibrational predissociation of HF–DF
|
journal
|
January 1995 |
Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatment
|
journal
|
April 2016 |
Ab initiomolecular dynamics for liquid metals
|
journal
|
January 1993 |
Mode selective chemistry at surfaces
|
journal
|
February 2009 |
Density Functional Theory-Assisted Microkinetic Analysis of Methane Dry Reforming on Ni Catalyst
|
journal
|
May 2015 |
Reaction path Hamiltonian for polyatomic molecules
|
journal
|
January 1980 |
The dissociative chemisorption of methane on Ni(100): Reaction path description of mode-selective chemistry
|
journal
|
September 2011 |
Vibrational mode-selective chemistry: Methane dissociation on Ni(100)
|
journal
|
June 2010 |
Mechanistic Insights into CO 2 Activation via Reverse Water–Gas Shift on Metal Surfaces
|
journal
|
February 2015 |
Kinetic aspect of CO2 reforming of CH4 on Ni(111): A density functional theory calculation
|
journal
|
March 2007 |
DFT studies of dry reforming of methane on Ni catalyst
|
journal
|
November 2009 |
Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity
|
journal
|
January 2016 |
Communication: Enhanced dissociative chemisorption of CO 2 via vibrational excitation
|
journal
|
March 2016 |
The dissociative chemisorption of water on Ni(111): Mode- and bond-selective chemistry on metal surfaces
|
journal
|
June 2015 |
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
|
journal
|
February 1997 |
Methane dissociation and adsorption on Ni(111), Pt(111), Ni(100), Pt(100), and Pt(110)-(1×2): Energetic study
|
journal
|
February 2010 |
Time-Dependent Wave Packet Approach to State-to-State Reactive Scattering and Application to H + O 2 Reaction
|
journal
|
January 1996 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
|
journal
|
July 1996 |
The dissociative chemisorption of methane on Ni(111): The effects of molecular vibration and lattice motion
|
journal
|
May 2013 |
CO2 dissociation on Ni(211)
|
journal
|
October 2009 |
Vibrationally Promoted Dissociation of Water on Ni(111)
|
journal
|
May 2014 |
Identification of the "Active Sites" of a Surface-Catalyzed Reaction
|
journal
|
September 1996 |
Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions
|
journal
|
February 2009 |
Turning carbon dioxide into fuel
- Jiang, Z.; Xiao, T.; Kuznetsov, V. L.
-
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 368, Issue 1923
https://doi.org/10.1098/rsta.2010.0119
|
journal
|
July 2010 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
|
journal
|
October 1996 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
|
journal
|
May 1994 |
Six dimensional quantum dynamics study for dissociative adsorption of H2 on Cu(111) surface
|
journal
|
August 1997 |
Validity of the site-averaging approximation for modeling the dissociative chemisorption of H 2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces
|
journal
|
November 2014 |
CH4 dissociation on metals: a quantum dynamics model
|
journal
|
November 1991 |
Dynamics of the dissociative adsorption of CO2 on Ni(100)
|
journal
|
March 1986 |
Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics
|
journal
|
August 2014 |
DFT Study of the Water–Gas Shift Reaction and Coke Formation on Ni(111) and Ni(211) Surfaces
|
journal
|
September 2012 |
Quantum and classical dynamics of water dissociation on Ni(111): A test of the site-averaging model in dissociative chemisorption of polyatomic molecules
|
journal
|
October 2015 |
State-resolved probes of methane dissociation dynamics
|
journal
|
April 2009 |
First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)
|
journal
|
June 2016 |
Dissociative Chemisorption of Methane on Ni and Pt Surfaces: Mode-Specific Chemistry and the Effects of Lattice Motion
|
journal
|
September 2014 |
Catalysis for CO2 conversion: a key technology for rapid introduction of renewable energy in the value chain of chemical industries
|
journal
|
January 2013 |
Role of Steps in N 2 Activation on Ru(0001)
|
journal
|
August 1999 |
Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction
|
journal
|
June 2016 |