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Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 11, 2014
Interactive chemical reactivity explorationMoritz P Haag, Alain C Vaucher, Maël Bosson, et al.The Journal of Chemical Physics|October 19, 2010
Basis set representation of the electron density at an atomic nucleusRemigius Mastalerz, Per-Olof Widmark, Björn Olof Roos, et al.Journal of Chemical Theory and Computation|January 5, 2022
Solvation Free Energies in Subsystem Density Functional TheoryMoritz Bensberg, Paul L Türtscher, Jan P Unsleber, et al.Chemical Science|July 1, 2022
The (not so) simple prediction of enantioselectivity - a pipeline for high-fidelity computationsRubén Laplaza, Jan-Grimo Sobez, Matthew D Wodrich, et al.The Journal of Physical Chemistry. A|February 3, 2026
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster TheoryKalman Szenes, Riya Kayal, Kantharuban Sivalingam, et al.Inorganic Chemistry|March 30, 2011
Targeting intermediates of [FeFe]-hydrogenase by CO and CN vibrational signaturesLian Yu, Claudio Greco, Maurizio Bruschi, et al.Dalton Transactions (Cambridge, England : 2003)|March 10, 2015
A stable phosphanyl phosphaketene and its reactivityZhongshu Li, Xiaodan Chen, Maike Bergeler, et al.The Journal of Chemical Physics|February 8, 2023
Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with SparrowFrancesco Bosia, Peikun Zheng, Alain Vaucher, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|September 15, 2004
A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active siteMaurizio Bruschi, Luca De Gioia, Giuseppe Zampella, et al.Environmental Science & Technology|December 3, 2025
Automated Reaction Exploration of Ozonation Processes for Model Olefins in WaterEnric Petrus, Livia A Hunkeler, Markus Reiher, et al.Pageof 26