Department of Chemistry

Recent Publications

Effect of Inert Tails on the Thermodynamics of DNA Hybridization
Lorenzo Di Michele, Bortolo M Mognetti, Taiki Yanagishima, Patrick Varilly, Zachary Ruff, Daan Frenkel, and Erika Eiser
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja500027v

Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems
William C Isley III, Salvatore Zarra, Rebecca K Carlson, Rana A Bilbeisi, Tanya K Ronson, Jonathan R Nitschke, Laura Gagliardi, Christopher J Cramer
PCCP DOI: 10.1039/C4CP01478B

Design principles for Bernal spirals and helices with tunable pitch
David J Wales, Dwaipayan Chakrabarti, Halim Kusumaatmaja, Szilard Fejer
Nanoscale DOI: 10.1039/C4NR00324A

Nanoparticle Organization in Sandwiched Polymer Brushes
Tine Curk, Francisco J Martinez-Veracoechea, Daan Frenkel, and Jure Dobnikar
Nano_Letters DOI: 10.1021/nl500449x

Efficient Characterization of Protein Cavities within Molecular Simulation Trajectories:trj_cavity
Teresa Paramo, Alexandra East, Diana Garzón, Martin B Ulmschneider, and Peter J Bond
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct401098b

Continuous Flow Chemistry: A Discovery Tool for New Chemical Reactivity Patterns
Steven V Ley, Jan Benedikt Metternich, Nikzad Nikbin, Jan Hartwig, Andreas Kirschning
Organic_and_Biomolecular_Chemistry DOI: 10.1039/C4OB00662C

A Study of the Optical Properties of Metal-doped Polyoxotitanium Cages and the Relationship to Metal-doped Titania
YaoKang Lv, Jun Cheng, Peter Matthews, Juan P Holgado, Janina Willkomm, Michal Leskes, Alexander Steiner, Dieter Fenske, Timothy C King, Paul Wood, Lihua Gan, Richard M Lambert, Dominic S Wright
Dalton_Transactions DOI: 10.1039/C4DT00555D

Accelerating Spirocyclic Polyketide Synthesis using Flow Chemistry
Dr Sean Newton, Dr Catherine F Carter, Dr Colin M Pearson, Leandrode C Alves, Dr Heiko Lange, Dr Praew Thansandote and Prof Steven V Ley
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201402056

Local Structure and Dynamics in the Na Ion Battery Positive Electrode Material Na3V2(PO4)2F3
Zigeng Liu, Yan-Yan Hu, Matthew T Dunstan, Hua Huo, Xiaogang Hao, Huan Zou, Guiming Zhong, Yong Yang, and Clare P Grey
Chemistry_of_Materials DOI: 10.1021/cm403728w

Reprogramming the Mechanism of Action of Chlorambucil by Coupling to a G-Quadruplex Ligand
Marco Di Antonio, Keith I E McLuckie, and Shankar Balasubramanian
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja5014344