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Journal of the American Chemical Society|September 16, 2008
Competing adsorption between hydrated peptides and water onto metal surfaces: from electronic to conformational propertiesLuca M Ghiringhelli, Berk Hess, Nico F A van der Vegt, et al.
Physical Review Letters|August 27, 2013
Monte carlo adaptive resolution simulation of multicomponent molecular liquidsRaffaello Potestio, Pep Español, Rafael Delgado-Buscalioni, et al.
Journal of Chemical Theory and Computation|August 1, 2022
UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine LearningZekun Chen, Fernanda C Bononi, Charles A Sievers, et al.
Physical Review Letters|July 23, 2016
Blocking Phonon Transport by Structural Resonances in Alloy-Based Nanophononic Metamaterials Leads to Ultralow Thermal ConductivityShiyun Xiong, Kimmo Sääskilahti, Yuriy A Kosevich, et al.
Plos One|July 1, 2025
A sticky Poisson Hidden Markov Model for solving the problem of over-segmentation and rapid state switching in cortical datasetsTianshu Li, Giancarlo La Camera
Physical Review Letters|July 13, 2004
Self-healing of CdSe nanocrystals: first-principles calculationsAaron Puzder, A J Williamson, François Gygi, et al.
The Journal of Chemical Physics|September 9, 2004
Towards an assessment of the accuracy of density functional theory for first principles simulations of water. IIEric Schwegler, Jeffrey C Grossman, Francois Gygi, et al.
Accounts of Chemical Research|October 8, 2021
Integrating Computation and Experiment to Investigate Photoelectrodes for Solar Water Splitting at the Microscopic ScaleWennie Wang, Andjela Radmilovic, Kyoung-Shin Choi, et al.
The Journal of Physical Chemistry. A|January 2, 2010
Van der waals interactions in molecular assemblies from first-principles calculationsYan Li, Deyu Lu, Huy-Viet Nguyen, et al.
Nano Letters|December 12, 2017
Emergent Electronic and Dielectric Properties of Interacting Nanoparticles at Finite TemperatureArin R Greenwood, Márton Vörös, Federico Giberti, et al.
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