Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

Extracting chemical information from plane wave calculations by a 3D ‘fuzzy atoms’ analysis

(2013) I. Bakó et al.   CHEMICAL PHYSICS LETTERS

A density-functional theory study of tip electronic structures in scanning tunneling microscopy

(2013) Heesung Choi et al.   NANOTECHNOLOGY

Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems

(2013) Timur R. Galeev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Small but Strong Lessons from Chemistry for Nanoscience

(2012) Roald Hoffmann   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis of Alkaline Earth Diazenides MAEN2 (MAE = Ca, Sr, Ba) by Controlled Thermal Decomposition of Azides under High Pressure

(2012) Sebastian B. Schneider et al.   INORGANIC CHEMISTRY

Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory

(2012) Benjamin D. Dunnington et al.   Journal of Chemical Theory and Computation

Natural bond orbital analysis in the ONETEP code: Applications to large protein systems

(2012) Louis P. Lee et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydrogen-Bonding Networks from First-Principles: Exploring the Guanidine Crystal

(2012) Veronika Hoepfner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Scaffolding, Ladders, Chains, and Rare Ferrimagnetism in Intermetallic Borides: Electronic Structure Calculations and Magnetic Ordering

(2011) Jakoah Brgoch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Gd5Si4−xPx: Targeted Structural Changes through Increase in Valence Electron Count

(2009) Volodymyr Svitlyk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

BaHg2Tl2. An Unusual Polar Intermetallic Phase with Strong Differentiation between the Neighboring Elements Mercury and Thallium

(2009) Jing-Cao Dai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Compressing the Most Hydrogen-Rich Inorganic Ion

(2009) Georgios Markopoulos et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

Band structure engineering of graphene by strain: First-principles calculations

(2008) Gui Gui et al.   PHYSICAL REVIEW B

Doping Graphene with Metal Contacts

(2008) G. Giovannetti et al.   PHYSICAL REVIEW LETTERS