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Emilie Cauët
Emilie Cauët
Assistant Professor, Université Libre de Bruxelles
Verified email at ulb.ac.be
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Cited by
Cited by
Year
NWChem: Past, Present, and Future
E Apra, E Bylaska, W De Jong, N Govind, K Kowalski, T Straatsma, ...
Journal of Chemical Physics 152, 184102, 2020
5202020
Histidine− aromatic interactions in proteins and protein− ligand complexes: quantum chemical study of X-ray and model structures
E Cauët, M Rooman, R Wintjens, J Liévin, C Biot
Journal of chemical theory and computation 1 (3), 472-483, 2005
1212005
Structure and dynamics of the hydration shells of the ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics …
E Cauët, S Bogatko, JH Weare, JL Fulton, GK Schenter, EJ Bylaska
The Journal of chemical physics 132 (19), 194502, 2010
1082010
Probing electron-induced bond cleavage at the single-molecule level using DNA origami templates
A Keller, I Bald, A Rotaru, E Cauët, KV Gothelf, F Besenbacher
ACS nano 6 (5), 4392-4399, 2012
812012
Ab initio study of the ionization of the DNA bases: Ionization potentials and excited states of the cations
E Cauët, D Dehareng, J Lievin
The Journal of Physical Chemistry A 110 (29), 9200-9211, 2006
802006
Vertical ionization potentials of nucleobases in a fully solvated DNA environment
E Cauët, M Valiev, JH Weare
The Journal of Physical Chemistry B 114 (17), 5886-5894, 2010
692010
Understanding the within-host dynamics of influenza A virus: from theory to clinical implications
C Hadjichrysanthou, E Cauët, E Lawrence, C Vegvari, F de Wolf, ...
Journal of The Royal Society Interface 13 (119), 20160289, 2016
622016
Sequence dependence of electron-induced DNA strand breakage revealed by DNA nanoarrays
A Keller, J Rackwitz, E Cauët, J Liévin, T Körzdörfer, A Rotaru, KV Gothelf, ...
Scientific reports 4, 2014
532014
The aqueous Ca2+ system, in comparison with Zn2+, Fe3+, and Al3+: an ab initio molecular dynamics study
S Bogatko, E Cauët, E Bylaska, G Schenter, J Fulton, J Weare
Chemistry-A European Journal 19 (9), 3047-3060, 2013
532013
Near-quantitative agreement of model-free DFT-MD predictions with XAFS observations of the hydration structure of highly charged transition-metal ions
JL Fulton, EJ Bylaska, S Bogatko, M Balasubramanian, E Cauët, ...
The journal of physical chemistry letters 3 (18), 2588-2593, 2012
422012
Cisplatin cytotoxicity: a theoretical study of induced mutations
JP Cerón-Carrasco, D Jacquemin, E Cauët
Physical Chemistry Chemical Physics 14 (36), 12457-12464, 2012
392012
Benchmarking DFT and TD-DFT functionals for the ground and excited states of hydrogen-rich peptide radicals
V Riffet, D Jacquemin, E Cauet, G Frison
Journal of chemical theory and computation 10 (8), 3308-3318, 2014
372014
Radical Cations of the Nucleic Bases and Radiation Damage to DNA: Ab Initio Study
E Cauët, J Liévin
Advances in quantum chemistry 52, 121-147, 2007
332007
How Can Viral Dynamics Models Inform Endpoint Measures in Clinical Trials of Therapies for Acute Viral Infections?
C Vegvari, C Hadjichrysanthou, E Cauët, E Lawrence, A Cori, F de Wolf, ...
PloS one 11 (7), e0158237, 2016
252016
Synthesis of 15N-labeled vicinal diamines through N-activated chiral aziridines: tools for the NMR study of platinum-based anticancer compounds
G Berger, M Gelbcke, E Cauët, M Luhmer, J Nève, F Dufrasne
Tetrahedron letters 54 (6), 545-548, 2013
252013
Peculiar properties of homoleptic Cu complexes with dipyrromethene derivatives
K Servaty, E Cauët, F Thomas, J Lambermont, P Gerbaux, J De Winter, ...
Dalton Transactions 42 (39), 14188-14199, 2013
232013
Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics
E Cauët, SA Bogatko, EJ Bylaska, JH Weare
Inorganic chemistry 51 (20), 10856-10869, 2012
232012
Unique hole-trapping property of the human telomere sequence
E Cauët
Journal of Biomolecular Structure and Dynamics 29 (3), 557-561, 2011
202011
Tuning the excited-state deactivation pathways of dinuclear ruthenium(ii) 2,2′-bipyridine complexes through bridging ligand design
S Cerfontaine, L Troian-Gautier, WS A.M., F Loiseau, E Cauët, B Elias
Dalton Transactions 49, 8096-8106, 2020
192020
Electron-attachment-induced DNA damage: Instantaneous strand breaks
E Cauët, S Bogatko, J Liévin, F De Proft, P Geerlings
The Journal of Physical Chemistry B 117 (33), 9669-9676, 2013
192013
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