Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof

Physical Review Letters

Numerical AnalysisEngineeringMachine LearningVariational AnalysisSimple Gga +17

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi

Molecular Physics

EngineeringProton-coupled Electron TransferComputational ChemistryReduced ErrorsChemistry +14

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson

The Journal of Chemical Physics

EngineeringMechanical EngineeringComputational ChemistryStructural OptimizationComputational Mechanics +20

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

Graeme Henkelman, Hannes Jónsson

The Journal of Chemical Physics

Numerical AnalysisEngineeringMechanical EngineeringTangent EstimateComputational Chemistry +26

Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

C. Hartwigsen, Stefan Goedecker, Jürg Hutter

Physical review. B, Condensed matter

Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane

D. C. Elias, Rahul R. Nair, Tariq Mohiuddin, +7

Science

Graphane: A two-dimensional hydrocarbon

Jorge O. Sofo, Ajay Chaudhari, Greg D. Barber

Physical Review B

Plasma-material interactions in current tokamaks and their implications for next step fusion reactors

G. Federici, C.H. Skinner, J.N. Brooks, +9

Nuclear Fusion

EngineeringCurrent TokamaksFusion PowerFusion MaterialsDischarge Duration +14

Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations

Danil W. Boukhvalov, M. I. Katsnelson, A. I. Lichtenstein

Physical Review B

Materials ScienceTotal EnergyFirst-principles CalculationsChemisorption EnergyMultilayer Graphenes +13

Ferromagnetism in Semihydrogenated Graphene Sheet

Jian Zhou, Qian Wang, Qiang Sun, +3

Nano Letters

Materials ScienceGraphene NanomeshesMagnetic PropertiesNanosheetEngineering +12