"Driven Liouville–von Neumann Equation for Quantum Transport and Multiple-Probe Green’s Functions"
Francisco Ramírez and Daniel Dundas and Cristián G. Sánchez and Damian A. Scherlis and Tchavdar N. Todorov, April 2019

"Solvation Effects on Dissociative Electron Attachment to Thymine"
Maeve McAllister and Nazila Kazemigazestane and Liam T. Henry and Bin Gu and Ilya Fabrikant and Gareth A. Tribello and Jorge Kohanoff, January 2019

"Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals"
Michael Ferguson and M. Silvina Moyano and Gareth A. Tribello and Deborah E. Crawford and Eduardo M. Bringa and Stuart L. James and Jorge Kohanoff and Mario G. Del Pópolo, January 2019

"Ionic liquids tethered to a preorganised 1,2-diamide motif for extraction of lanthanides"
Robert Boyd and Lili Jin and Peter Nockemann and Peter K. J. Robertson and Lorenzo Stella and Ritesh Ruhela and Kenneth R. Seddon and H. Q. Nimal Gunaratne, March 2019

"Multiple-probe electronic open boundaries with bad contacts"
Tchavdar N. Todorov and Andrew P. Horsfield, January 2019

"First principles simulation of damage to solvated nucleotides due to shock waves"
Alberto Fraile and Maeve Smyth and Jorge Kohanoff and Andrey V. Solov’yov, January 2019

"Development and Optimization of an Immobilized Photocatalytic System within a Stacked Frame Photoreactor (SFPR) Using Light Distribution and Fluid Mixing Simulation Coupled with Experimental Validation"
Con Boyle and Nathan Skillen and Lorenzo Stella and Peter K. J. Robertson, January 2019