Center for Atomic-Scale Materials Physics

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15.4K

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citing journals

Top Articles

#	Title	Journal	Year	Citations
1	The surface energy of metals	Surface Science	1998	2,342
2	Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure	Angewandte Chemie - International Edition	2006	1,685
3	Electrolysis of water on (oxidized) metal surfaces	Chemical Physics	2005	1,383
4	Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces	Physical Review Letters	2004	1,224
5	Ammonia Synthesis from First-Principles Calculations	Science	2005	1,109
6	Surface segregation energies in transition-metal alloys	Physical Review B	1999	902
7	Catalytic CO Oxidation by a Gold Nanoparticle: A Density Functional Study	Journal of the American Chemical Society	2002	718
8	Making gold less noble	Catalysis Letters	2000	641
9	CO Oxidation on Rutile-Supported Au Nanoparticles	Angewandte Chemie - International Edition	2005	381
10	Hydrogen Evolution Over Bimetallic Systems: Understanding the Trends	ChemPhysChem	2006	351
11	Anode Materials for Low-Temperature Fuel Cells: A Density Functional Theory Study	Journal of Catalysis	2001	330
12	Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts	Journal of Catalysis	2006	314
13	Trends in the chemical properties of early transition metal carbide surfaces: A density functional study	Catalysis Today	2005	302
14	Simulations of atomic-scale sliding friction	Physical Review B	1996	289
15	Combined Electronic Structure and Evolutionary Search Approach to Materials Design	Physical Review Letters	2002	248
16	Locally self-consistent Green’s function approach to the electronic structure problem	Physical Review B	1997	205
17	Structure and Reactivity of Ni−Au Nanoparticle Catalysts	Journal of Physical Chemistry B	2001	183
18	Atomic-Scale Determination of Misfit Dislocation Loops at Metal-Metal Interfaces	Physical Review Letters	1995	158
19	Constitutional and thermal point defects inB2NiAl	Physical Review B	2000	150
20	Screened Coulomb interactions in metallic alloys. I. Universal screening in the atomic-sphere approximation	Physical Review B	2002	146
21	Calculated site substitution in ternaryγ\|IH-Ni3Al: Temperature and composition effects	Physical Review B	1997	138
22	Screened Coulomb interactions in metallic alloys. II. Screening beyond the single-site and atomic-sphere approximations	Physical Review B	2002	121
23	Surface energies and work functions of the transition metal carbides	Surface Science	2004	117
24	Interface magnetism of3dtransition metals	Physical Review B	1999	115
25	Full charge-density scheme with a kinetic-energy correction: Application to ground-state properties of the 4d metals	Physical Review B	1997	99
26	Exchange energy in the local Airy gas approximation	Physical Review B	2000	98
27	Multidimensional Effects on Dissociation ofN2on Ru(0001)	Physical Review Letters	2006	89
28	Fermi level alignment in molecular nanojunctions and its relation to charge transfer	Physical Review B	2006	84
29	CO Oxidation on Rutile-Supported Au Nanoparticles	Angewandte Chemie	2005	82
30	Density functional theory studies of the adsorption of ethylene and oxygen on Pt(111) and Pt[sub 3]Sn(111)	Journal of Chemical Physics	2001	80
31	Designing surface alloys with specific active sites	Catalysis Letters	1996	77
32	The coupling between adsorption dynamics and the surface structure: H2 on Si(100)	Chemical Physics Letters	1994	65
33	Calculated oscillation periods of the interlayer coupling in Fe/Cr/Fe and Fe/Mo/Fe sandwiches	Physical Review B	1996	63
34	Ab InitioStudy of Phase Equilibria inTiCx	Physical Review Letters	2001	63
35	Conduction Mechanism in a Molecular Hydrogen Contact	Physical Review Letters	2005	63
36	The formation energy for steps and kinks on cubic transition metal surfaces	Surface Science	1999	62
37	Size‐Specific Chemistry on Bimetallic Surfaces: A Combined Experimental and Theoretical Study	ChemPhysChem	2007	62
38	The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations	Journal of Chemical Physics	2005	48
39	Melting a Copper Cluster: Critical-Droplet Theory	Europhysics Letters	1994	45
40	Local kinetic-energy density of the Airy gas	Physical Review A	2000	41
41	Quantum-well-induced ferromagnetism in thin films	Physical Review B	1997	36
42	Advances in deep desulfurization	Studies in Surface Science and Catalysis	1999	34
43	Crystal-Structure Contribution to the Solid Solubility in Transition Metal Alloys	Physical Review Letters	1998	30
44	Ab initio calculations of partial molar properties in the single-site approximation	Physical Review B	1997	26
45	Kinetic-energy functionals studied by surface calculations	Physical Review B	1998	20
46	Metal Surfaces: Surface, Step and Kink Formation Energies	Physica Status Solidi (B): Basic Research	2000	18
47	Ordered Phases inCu2NiZn: A First-Principles Monte Carlo Study	Physical Review Letters	1998	15
48	Cover Picture: Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure (Angew. Chem. Int. Ed. 18/2006)	Angewandte Chemie - International Edition	2006	12
49	Local equilibrium properties of metallic surface alloys	Chemical Physics of Solid Surfaces	2002	10
50	Dissociation of N₂, NO, and CO on Transition Metal Surfaces	ACS Symposium Series	1999	9

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