Cationic Pb2 Dumbbells Stabilized in the Highly Covalent Lead Nitridosilicate Pb2 Si5 N8

Chemical Bonding of Crystalline LnB6 (Ln = La–Lu) and Its Relationship with Ln2B8 Gas-Phase Complexes

(2018) Wan-Lu Li et al.   INORGANIC CHEMISTRY

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A First-Principles Study on the Electronic, Vibrational, and Thermodynamic Properties of Jadeite and its Tentative Low-Density Polymorph

(2016) Ralf Peter Stoffel et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

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

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Barium Peroxide: a Simple Test Case for First-Principles Investigations on the Temperature Dependence of Solid-State Vibrational Frequencies

(2012) Ralf Peter Stoffel et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Nitridosilicates and Oxonitridosilicates: From Ceramic Materials to Structural and Functional Diversity

(2011) Martin Zeuner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

The Low-Valent Bismuth Sulfide Bromide Cu3Bi2S3Br2

(2011) Andreas Heerwig et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Ab Initio Thermochemistry of Solid-State Materials

(2010) Ralf Peter Stoffel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Element Lines: Bonding in the Ternary Gold Polyphosphides, Au2MP2withM= Pb, Tl, or Hg

(2009) Xiao-Dong Wen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tungsten‐Mediated Activation of a PbIIN bond: A New Route to Tungsten–Lead Triple Bonds

(2008) Alexander C. Filippou et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ag3Bi14Br21: ein Subbromid mit Bi24+-Hanteln und Bi95+-Polyedern - Synthese, Kristallstruktur und Chemische Bindung

(2008) Bernhard Wahl et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE