Investigating the Structural Symmetrization of CsI3 at High Pressures through Combined X-ray Diffraction Experiments and Theoretical Analysis

Challenging the electrostatic σ ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach

(2021) Fernando Jiménez‐Grávalos et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Crystal Orbital Bond Index: Covalent Bond Orders in Solids

(2021) Peter C. Müller et al.   Journal of Physical Chemistry C

Pressure-Aided Stabilization of Pyramidal Polyiodides

(2021) Tomasz Poręba et al.   Journal of Physical Chemistry C

CsIBr2 at high pressures: An insitu Raman and ADXRD investigation

(2021) Nishant N. Patel et al.   JOURNAL OF SOLID STATE CHEMISTRY

Deformation of polyiodides in Cs2I8 crystals at high pressure

(2021) Tomasz Poreba et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

(2020) Ryky Nelson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Pressure-induced Polymerization and Electrical Conductivity of a Polyiodide

(2019) Tomasz Poreba et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Halogen and hydrogen bonding in the layered crystal structure of 2-iodoanilinium triiodide, C6H7I4N

(2019) Guido J. Reiss   ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES

The features of iodine loss at high temperatures

(2019) Irina D. Yushina et al.   JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

Structural Characterization of Aurophilic Gold(I) Iodide under High Pressure

(2019) Virginia Monteseguro et al.   INORGANIC CHEMISTRY

Iodine in Metal–Organic Frameworks at High Pressure

(2018) Sergey S. Lobanov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Strategic advantages of reactive polyiodide melts for scalable perovskite photovoltaics

(2018) Ivan Turkevych et al.   Nature Nanotechnology

Alkali-Metal Trihalides: M+X3– Ion Pair or MX–X2 Complex?

(2017) Zhi Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The synthesis of unconventional stoichiometric compounds in the K–Br system at high pressures

(2017) Nishant N. Patel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Testing the tools for revealing and characterizing the iodine–iodine halogen bond in crystals

(2017) Ekaterina Bartashevich et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

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

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

Electrostatic surface potential analysis of the I3- ion in the gas phase, the condensed phase and a novel extrapolation to the solid state

(2016) Ferdinand Groenewald et al.   Computational and Theoretical Chemistry

Stability of numerous novel potassium chlorides at high pressure

(2016) Weiwei Zhang et al.   Scientific Reports

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

EosFit7-GUI: a new graphical user interface for equation of state calculations, analyses and teaching

(2016) Javier Gonzalez-Platas et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Hypervalent Iodine with Linear Chain at High Pressure

(2015) Shubo Wei et al.   Scientific Reports

Formation of Stoichiometric CsF n Compounds

(2015) Qiang Zhu et al.   Scientific Reports

SHELXT– Integrated space-group and crystal-structure determination

(2015) George M. Sheldrick   Acta Crystallographica A-Foundation and Advances

The stable polyiodides: Experimental and theoretical studies of formation mechanism

(2014) Yuan Wang et al.   JOURNAL OF MOLECULAR STRUCTURE

Crystallographic Computing System JANA2006: General features

(2014) Václav Petříček et al.   Zeitschrift fur Kristallographie-Crystalline Materials

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

Unexpected Stable Stoichiometries of Sodium Chlorides

(2013) W. Zhang et al.   SCIENCE

Factors Controlling Asymmetrization of the Simplest Linear I3– and I42– Polyiodides with Implications for the Nature of Halogen Bonding

(2012) Gabriele Manca et al.   CRYSTAL GROWTH & DESIGN

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

The electronic structure of the triiodide ion from relativistic correlated calculations: A comparison of different methodologies

(2010) André Severo Pereira Gomes et al.   JOURNAL OF CHEMICAL PHYSICS

High-pressure behavior of polyiodides confined into single-walled carbon nanotubes: A Raman study

(2010) L. Alvarez et al.   PHYSICAL REVIEW B

OLEX2: a complete structure solution, refinement and analysis program

(2009) Oleg V. Dolomanov et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Dimensional Caging of Polyiodides

(2008) Per H. Svensson et al.   INORGANIC CHEMISTRY

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B