Organised chaos: entropy in hybrid inorganic–organic systems and other materials

What Is Moving in Hybrid Halide Perovskite Solar Cells?

(2016) Jarvist M. Frost et al.   ACCOUNTS OF CHEMICAL RESEARCH

Computational materials design of crystalline solids

(2016) Keith T. Butler et al.   CHEMICAL SOCIETY REVIEWS

Driving forces for the phase transition of CuQ2-TCNQ molecular crystals

(2016) Dehong Yu et al.   CRYSTENGCOMM

Defects and disorder in metal organic frameworks

(2016) Anthony K. Cheetham et al.   DALTON TRANSACTIONS

First-principles calculations of phonons and Raman spectra in the Hg3Te2Cl2 crystals

(2016) O.V. Bokotey et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Modeling of Thermal Effect on the Electronic Properties of Photovoltaic Perovskite CH3NH3PbI3: The Case of Tetragonal Phase

(2016) Ana L. Montero-Alejo et al.   Journal of Physical Chemistry C

Thermodynamic Origin of Photoinstability in the CH3NH3Pb(I1–xBrx)3 Hybrid Halide Perovskite Alloy

(2016) Federico Brivio et al.   Journal of Physical Chemistry Letters

An Adsorbate Discriminatory Gate Effect in a Flexible Porous Coordination Polymer for Selective Adsorption of CO2 over C2H2

(2016) Maw Lin Foo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular disorder and translation/rotation coupling in the plastic crystal phase of hybrid perovskites

(2016) J. Even et al.   Nanoscale

A pressure-amplifying framework material with negative gas adsorption transitions

(2016) Simon Krause et al.   NATURE

EfficientAb initioModeling of Random Multicomponent Alloys

(2016) Chao Jiang et al.   PHYSICAL REVIEW LETTERS

Tuneable mechanical and dynamical properties in the ferroelectric perovskite solid solution [NH3NH2]1−x[NH3OH]xZn(HCOO)3

(2016) Gregor Kieslich et al.   Chemical Science

The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA)2KBiCl6 (MA = methylammonium)

(2016) Fengxia Wei et al.   Materials Horizons

Touchless Optical Finger Motion Tracking Based on 2D Nanosheets with Giant Moisture Responsiveness

(2015) Katalin Szendrei et al.   ADVANCED MATERIALS

Extreme Flexibility in a Zeolitic Imidazolate Framework: Porous to Dense Phase Transition in Desolvated ZIF-4

(2015) Michael T. Wharmby et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Defect-Engineered Metal-Organic Frameworks

(2015) Zhenlan Fang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Role of entropic effects in controlling the polymorphism in formate ABX3 metal–organic frameworks

(2015) Gregor Kieslich et al.   CHEMICAL COMMUNICATIONS

Static and lattice vibrational energy differences between polymorphs

(2015) Jonas Nyman et al.   CRYSTENGCOMM

Tunable Catalytic Activity of Solid Solution Metal–Organic Frameworks in One-Pot Multicomponent Reactions

(2015) Lina María Aguirre-Díaz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

(2015) Thomas M. McDonald et al.   NATURE

Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework

(2015) Matthew J. Cliffe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrational contributions to the phase stability of PbS-PbTe alloys

(2015) Jeff W. Doak et al.   PHYSICAL REVIEW B

Tracking the continuous spin-flop transition inNi3TeO6by infrared spectroscopy

(2015) Michael O. Yokosuk et al.   PHYSICAL REVIEW B

Role of vibrational and configurational excitations in stabilizing theL12structure in Co-rich Co-Al-W alloys

(2015) Robert K. Rhein et al.   PHYSICAL REVIEW B

Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide

(2015) Federico Brivio et al.   PHYSICAL REVIEW B

High-performance photovoltaic perovskite layers fabricated through intramolecular exchange

(2015) W. S. Yang et al.   SCIENCE

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Entropy-stabilized oxides

(2015) Christina M. Rost et al.   Nature Communications

Hybrid glasses from strong and fragile metal-organic framework liquids

(2015) Thomas D. Bennett et al.   Nature Communications

Band alignment of the hybrid halide perovskites CH3NH3PbCl3, CH3NH3PbBr3 and CH3NH3PbI3

(2015) Keith T. Butler et al.   Materials Horizons

High-throughput computational screening of metal–organic frameworks

(2014) Yamil J. Colón et al.   CHEMICAL SOCIETY REVIEWS

Flexible metal–organic frameworks

(2014) A. Schneemann et al.   CHEMICAL SOCIETY REVIEWS

Contradistinct Thermoresponsive Behavior of Isostructural MIL-53 Type Metal–Organic Frameworks by Modifying the Framework Inorganic Anion

(2014) Chompoonoot Nanthamathee et al.   CHEMISTRY OF MATERIALS

Structural Complexity in Metal–Organic Frameworks: Simultaneous Modification of Open Metal Sites and Hierarchical Porosity by Systematic Doping with Defective Linkers

(2014) Zhenlan Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Caloric materials near ferroic phase transitions

(2014) X. Moya et al.   NATURE MATERIALS

Acoustic phonons and negative thermal expansion in MOF-5

(2014) Leila H. N. Rimmer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles

(2014) Jonathan M. Skelton et al.   PHYSICAL REVIEW B

Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal

(2014) Anthony M. Reilly et al.   PHYSICAL REVIEW LETTERS

Predicted crystal energy landscapes of porous organic cages

(2014) Edward O. Pyzer-Knapp et al.   Chemical Science

The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials

(2014) Sergi Vela et al.   Nature Communications

Correlated defect nanoregions in a metal–organic framework

(2014) Matthew J. Cliffe et al.   Nature Communications

Massive Anisotropic Thermal Expansion and Thermo-Responsive Breathing in Metal-Organic Frameworks Modulated by Linker Functionalization

(2013) Sebastian Henke et al.   ADVANCED FUNCTIONAL MATERIALS

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Analysis of Enantiospecific and Diastereomeric Cocrystal Systems by Crystal Structure Prediction

(2013) Matthew Habgood   CRYSTAL GROWTH & DESIGN

Phase diagram of In–Co–Sb system and thermoelectric properties of In-containing skutterudites

(2013) Yinglu Tang et al.   Energy & Environmental Science

Effects of lower symmetry and dimensionality on Raman spectra in two-dimensional WSe2

(2013) Xin Luo et al.   PHYSICAL REVIEW B

Prediction of high-entropy stabilized solid-solution in multi-component alloys

(2012) X. Yang et al.   MATERIALS CHEMISTRY AND PHYSICS

Stability of xenon oxides at high pressures

(2012) Qiang Zhu et al.   Nature Chemistry

Copper ion liquid-like thermoelectrics

(2012) Huili Liu et al.   NATURE MATERIALS

Thermal Amorphization of Zeolitic Imidazolate Frameworks

(2011) Thomas D. Bennett et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Metal–organic complex ferroelectrics

(2011) Tian Hang et al.   CHEMICAL SOCIETY REVIEWS

Sampling the structure of calcium carbonate nanoparticles with metadynamics

(2011) D. Quigley et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the free energy surfaces of clusters using reconnaissance metadynamics

(2011) Gareth A. Tribello et al.   JOURNAL OF CHEMICAL PHYSICS

Modular and predictable assembly of porous organic molecular crystals

(2011) James T. A. Jones et al.   NATURE

Large-scale screening of hypothetical metal–organic frameworks

(2011) Christopher E. Wilmer et al.   Nature Chemistry

Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model

(2011) Matthew Habgood et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanism of the order-disorder phase transition, and glassy behavior in the metal-organic framework [(CH3)2NH2]Zn(HCOO)3

(2011) T. Besara et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Entropy and the driving force for the filling of carbon nanotubes with water

(2011) T. A. Pascal et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Targeting biomolecular flexibility with metadynamics

(2010) Vanessa Leone et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Local Vibrational Mechanism for Negative Thermal Expansion: A Combined Neutron Scattering and First-Principles Study

(2009) Vanessa K. Peterson et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermal behavior of disordered phase of caffeine molecular crystal: Insights from Monte Carlo simulation studies

(2009) N. Arul Murugan et al.   JOURNAL OF CHEMICAL PHYSICS

Metadynamics simulations of calcite crystallization on self-assembled monolayers

(2009) D. Quigley et al.   JOURNAL OF CHEMICAL PHYSICS

Intensely Colored Mixed-Valence Iron(II) Iron(III) Formate Analogue of Prussian Blue Exhibits Néel N-Type Ferrimagnetism

(2009) Karl S. Hagen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS

High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2Capture

(2008) Rahul Banerjee et al.   SCIENCE