- Journal of Catalysis 258 (2008) 4451 Contents lists available at ScienceDirect
- Mathematica 6.0. Wolfram Research, Inc., 100 Trade Center Drive, Champaign, IL 61820-7237.
- r XXXX American Chemical Society 1237 dx.doi.org/10.1021/jz200372e |J. Phys. Chem. Lett. 2011, 2, 12371240 pubs.acs.org/JPCL
- Calcium Adsorption on MgO(100): Energetics, Structure, and Role of Defects
- THE JOURNAL OF CHEMICAL PHYSICS 134, 164703 (2011) Pyrene: Hydrogenation, hydrogen evolution, and -band model
- Subscriber access provided by University of Texas Libraries Journal of the American Chemical Society is published by the American Chemical
- MgO addimer diffusion on MgO(100): A comparison of ab initio and empirical models Graeme Henkelman,1,
- Letter to the Editor Paths to which the Nudged Elastic Band Converges
- Theoretical calculations of CH4 and H2 associative desorption from Ni,,111...: Could subsurface hydrogen play an important role?
- Optimizing core-shell nanoparticle catalysts with a genetic algorithm Nathan S. Froemming and Graeme Henkelmana
- DOI: 10.1021/jo101850g Published on Web 12/01/2010 J. Org. Chem. 2011, 76, 301304 301 r 2010 American Chemical Society
- Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer method
- r XXXX American Chemical Society 1328 dx.doi.org/10.1021/jz2004717 |J. Phys. Chem. Lett. 2011, 2, 13281331 pubs.acs.org/JPCL
- THE JOURNAL OF CHEMICAL PHYSICS 133, 201101 (2010) Communication: -dynamics--An exact method for accelerating rare event
- Calculations of Li adsorption and diffusion on MgO(100) in comparison to Ca Lijun Xu and Graeme Henkelman*
- Author's personal copy Journal of Membrane Science 364 (2010) 916
- Alchemical derivatives of reaction energetics Daniel Sheppard,1
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 21 (2009) 355006 (6pp) doi:10.1088/0953-8984/21/35/355006
- T h e o p e n a c c e s s j o u r n a l f o r p h y s i c s New Journal of Physics
- T h e o p e n a c c e s s j o u r n a l f o r p h y s i c s New Journal of Physics
- Potential Energy Surface of Methanol Decomposition on Cu(110) Donghai Mei,*,
- First-principles studies of small arsenic interstitial complexes in crystalline silicon Yonghyun Kim,1,* Taras A. Kirichenko,2 Ning Kong,1 Graeme Henkelman,3 and Sanjay K. Banerjee1
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 21 (2009) 084204 (7pp) doi:10.1088/0953-8984/21/8/084204
- Kinetic Monte Carlo simulations of Pd deposition and island growth on MgO(100)
- Improved Grid-Based Algorithm for Bader Charge Allocation
- Characterization and Theory of Electrocatalysts Based on Scanning Electrochemical Microscopy Screening Methods
- Pd diffusion on MgO(100): The role of defects and small cluster mobility
- Conformational dependence of a protein kinase phosphate transfer reaction
- Small Pd Clusters, up to the Tetramer At Least, Are Highly Mobile on the MgO(100) Surface Graeme Henkelman,2
- Exploring long-time response to radiation damage in MgO B.P. Uberuaga a,*, R. Smith b
- Comparison of methods for finding saddle points without knowledge of the final states
- Structure and Mobility of Defects Formed from Collision Cascades in MgO B. P. Uberuaga,1
- VOLUME 86, NUMBER 4 P H Y S I C A L R E V I E W L E T T E R S 22 JANUARY 2001 Theoretical Calculations of Dissociative Adsorption of CH4 on an Ir(111) Surface
- METHODS FOR FINDING SADDLE POINTS AND MINIMUM ENERGY PATHS
- Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
- A fast and robust algorithm for Bader decomposition of charge density
- Water-Enhanced Low-Temperature CO Oxidation and Isotope Effects on Atomic Oxygen-Covered Au(111)
- Phase stability and elastic properties of XMgB14 studied by ab initio calculations (X=Al,Ge,Si,C,Mg,Sc,Ti,V,Zr,Nb,Ta,Hf)
- Optimization methods for finding minimum energy paths Daniel Sheppard, Rye Terrell, and Graeme Henkelmana
- Intrinsic Diffusion of Hydrogen on Rutile TiO2(110) Shao-Chun Li,
- Long Time Scale Simulations of Al(100) Crystal Growth Graeme Henkelmana
- Multiple Time Scale Simulations of Metal Crystal Growth Reveal the Importance of Multiatom Surface Processes
- Calculations of Ca adsorption on a MgO(100) surface: Determination of the binding sites and growth mode
- Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu,,100...
- A climbing image nudged elastic band method for finding saddle points and minimum energy paths
- Published: January 10, 2011 r 2011 American Chemical Society 1811 dx.doi.org/10.1021/jp110579s |J. Phys. Chem. C 2011, 115, 18111818
- A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
- Carbonate Formation and Decomposition on Atomic Oxygen Precovered Rotimi A. Ojifinni, Jinlong Gong, Nathan S. Froemming, David W. Flaherty, Ming Pan,
- Detailed Single-Molecule Spectroelectrochemical Studies of the Oxidation of Conjugated Rodrigo E. Palacios,
- Adaptive kinetic Monte Carlo for first-principles accelerated dynamics Lijun Xu and Graeme Henkelmana
- Pitfalls of choosing an order parameter for rare event calculations Bradley M. Dickson,a
- Dynamical simulations of radiation damage and defect mobility in MgO B. P. Uberuaga,1
- THE JOURNAL OF CHEMICAL PHYSICS 134, 224706 (2011) Hybrid density functional theory band structure engineering in hematite
- Charge redistribution in core-shell nanoparticles to promote oxygen Wenjie Tang and Graeme Henkelmana
- THE JOURNAL OF CHEMICAL PHYSICS 135, 000000 (2011)1 A combined density functional and x-ray diffraction study of Pt
- Published: June 08, 2011 r 2011 American Chemical Society 3210 dx.doi.org/10.1021/cm200958r |Chem. Mater. 2011, 23, 32103216
- Published: August 18, 2011 r 2011 American Chemical Society 4032 dx.doi.org/10.1021/cm201604g |Chem. Mater. 2011, 23, 40324037
- Mechanism for the watergas shift reaction on monofunctional platinum and cause of catalyst deactivation
- THE JOURNAL OF CHEMICAL PHYSICS 135, 014503 (2011) A combined density functional and x-ray diffraction study of Pt
- RYU ET AL. VOL. 5 ' NO. 11 ' 85158522 ' 2011 www.acsnano.org
- THE JOURNAL OF CHEMICAL PHYSICS 135, 154501 (2011) Guided self-assembly of electrostatic binary monolayers
- THE JOURNAL OF CHEMICAL PHYSICS 136, 074103 (2012) A generalized solid-state nudged elastic band method
- Site-Selective Cu Deposition on Pt Dendrimer-Encapsulated Nanoparticles: Correlation of Theory and Experiment
- Au@Pt dendrimer encapsulated nanoparticles as model electrocatalysts for comparison of experiment and theory
- CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles Hyun You Kim,*,
