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Faraday Discussions|April 28, 2026
Towards time resolved tip-enhanced Raman spectroscopy: TERS with chopped laser pulsesAna M Gómez-Marín, Katrin F DomkeFaraday Discussions|October 24, 2014
Impressions by a dinosaur - summary of Faraday discussion 169: molecular simulations and visualizationFrederick P BrooksFaraday Discussions|October 16, 2014
Computational investigation of hole mobilities in organic semiconductors: comparison of single crystal structures and surface adsorbed clustersRose A Krawczuk, Steven Tierney, William Mitchell, et al.Faraday Discussions|January 22, 2015
Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulationsArtur Nenov, Javier Segarra-Martí, Angelo Giussani, et al.Faraday Discussions|March 10, 2017
Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structuresMitsuo Shoji, Hiroshi Isobe, Takahito Nakajima, et al.Faraday Discussions|November 30, 2016
Reaction rate theory: summarising remarksDavid Chandler, David E ManolopoulosFaraday Discussions|July 21, 2017
Using one halogen bond to change the nature of a second bond in ternary complexes with PCl and FCl halogen bondsJanet E Del Bene, Ibon Alkorta, José ElgueroFaraday Discussions|September 9, 2017
Theoretical modeling of voltage effects and the chemical mechanism in surface-enhanced Raman scatteringRebecca L Gieseking, Mark A Ratner, George C SchatzFaraday Discussions|April 25, 2019
Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action?Gareth W Richings, Christopher Robertson, Scott HabershonPageof 379