Electronic excitations in molecular solids: bridging theory and experiment

Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]

(2015) Jonathan M. Skelton et al.   CRYSTENGCOMM

Solid-State Interconversions: Unique 100 % Reversible Transformations between the Ground and Metastable States in Single-Crystals of a Series of Nickel(II) Nitro Complexes

(2014) Mark R. Warren et al.   CHEMISTRY-A EUROPEAN JOURNAL

Steady-State and Pseudo-Steady-State Photocrystallographic Studies on Linkage Isomers of [Ni(Et4dien)(η2-O,ON)(η1-NO2)]: Identification of a New Linkage Isomer

(2014) Lauren E. Hatcher et al.   CHEMISTRY-A EUROPEAN JOURNAL

Dynamic single-crystal diffraction studies using synchrotron radiation

(2014) Lauren E. Hatcher et al.   COORDINATION CHEMISTRY REVIEWS

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

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

Assessing the performance of density functional theory in optimizing molecular crystal structure parameters

(2014) Jack Binns et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Dielectric response of Fe2O3 crystals and thin films

(2013) Ruth A. Lunt et al.   CHEMICAL PHYSICS LETTERS

Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone

(2013) Anthony M. Reilly et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Experimental and DFT-D Studies of the Molecular Organic Energetic Material RDX

(2013) Steven Hunter et al.   Journal of Physical Chemistry C

Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline

(2013) Michał A. Kochman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural Influence on the Photochromic Response of a Series of Ruthenium Mononitrosyl Complexes

(2012) Benoit Cormary et al.   INORGANIC CHEMISTRY

Properties of metastable linkage NO isomers in Na2[Fe(CN)5NO]·2H2O incorporated in mesopores of silica xerogels

(2012) Zakaria Tahri et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

(2012) Shuhao Wen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Collective many-body van der Waals interactions in molecular systems

(2012) R. A. DiStasio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Metastable Linkage Isomerism in [Ni(Et4dien)(NO2)2]: A Combined Thermal and Photocrystallographic Structural Investigation of a Nitro/Nitrito Interconversion

(2011) Lauren E. Hatcher et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Photocrystallographic identification of metastable nitrito linkage isomers in a series of nickel(ii) complexes

(2011) Simon K. Brayshaw et al.   DALTON TRANSACTIONS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Photocrystallography – design and methodology for the use of a light-emitting diode device

(2010) Simon K. Brayshaw et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Reversible photoswitching between nitrito-N and nitrito-O isomers in trans-[Ru(py)4(NO2)2]

(2010) Dominik Schaniel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effects of the reaction cavity on metastable optical excitation in ruthenium-sulfur dioxide complexes

(2010) Anthony E. Phillips et al.   PHYSICAL REVIEW B

Temperature- and Pressure-Induced Proton Transfer in the 1:1 Adduct Formed between Squaric Acid and 4,4′-Bipyridine

(2009) David M. S. Martins et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY