E. Cauët

发表

Understanding the within-host dynamics of influenza A virus: from theory to clinical implications

C. Hadjichrysanthou, E. Cauët, E. Lawrence, 2016, Journal of The Royal Society Interface.

Tuning the excited-state deactivation pathways of dinuclear ruthenium(ii) 2,2'-bipyridine complexes through bridging ligand design.

E. Cauët, F. Loiseau, Simon Cerfontaine, 2020, Dalton transactions.

Red Absorbing Cyclometalated Ir(III) Diimine Photosensitizers Competent for Hydrogen Photocatalysis.

E. Cauët, L. Troian‐Gautier, B. Elias, 2022, Inorganic chemistry.

Benchmarking DFT and TD-DFT Functionals for the Ground and Excited States of Hydrogen-Rich Peptide Radicals.

E. Cauët, D. Jacquemin, G. Frison, 2014, Journal of chemical theory and computation.

Using Clinical Trial Simulators to Analyse the Sources of Variance in Clinical Trials of Novel Therapies for Acute Viral Infections

G. Weverling, C. Hadjichrysanthou, E. Cauët, 2016, PloS one.

On the coupling of solvent characteristics to the electronic structure of solute molecules.

P. Geerlings, F. De Proft, E. Cauët, 2014, Physical chemistry chemical physics : PCCP.

NWChem: Past, present, and future.

T. Straatsma, V. Tipparaju, J. Nieplocha, 2020, The Journal of chemical physics.

Electron-attachment-induced DNA damage: instantaneous strand breaks.

P. Geerlings, E. Cauët, J. Liévin, 2013, The journal of physical chemistry. B.

Photo-CIDNP Reveals Different Protonation Sites Depending on the Primary Step of the Photoinduced Electron-/Proton-Transfer Process with Ru(II) Polyazaaromatic Complexes.

E. Cauët, L. Troian‐Gautier, A. Kirsch-De Mesmaeker, 2017, Journal of the American Chemical Society.

Probing electron-induced bond cleavage at the single-molecule level using DNA origami templates.

Kurt V Gothelf, Flemming Besenbacher, Adrian Keller, 2012, ACS nano.

Unique Hole-Trapping Property of the Human Telomere Sequence

E. Cauët, 2011, Journal of biomolecular structure & dynamics.

Sequence dependence of electron-induced DNA strand breakage revealed by DNA nanoarrays

Kurt V. Gothelf, Flemming Besenbacher, Adrian Keller, 2014, Scientific Reports.

Ab initio study of the electron transfer in an ionized stacked complex of guanines.

E. Cauët, J. Liévin, 2009, The journal of physical chemistry. A.

Quantum mechanical calculations related to ionization and charge transfer in DNA

M. Valiev, J. Weare, E. Cauët, 2012 .

Cisplatin cytotoxicity: a theoretical study of induced mutations.

E. Cauët, D. Jacquemin, J. P. Cerón-Carrasco, 2012, Physical chemistry chemical physics : PCCP.

Peculiar properties of homoleptic Cu complexes with dipyrromethene derivatives.

W. Dehaen, F. Thomas, E. Cauët, 2013, Dalton transactions.

The aqueous Ca2+ system, in comparison with Zn2+, Fe3+, and Al3+: an ab initio molecular dynamics study.

E. Bylaska, G. Schenter, J. Fulton, 2013, Chemistry.

From atoms to biomolecules: a fruitful perspective

E. Cauët, M. Godefroid, J. Liévin, 2012, Theoretical Chemistry Accounts.

Ion association in AlCl3 aqueous solutions from constrained first-principles molecular dynamics.

E. Bylaska, J. Weare, E. Cauët, 2012, Inorganic chemistry.

Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.

E. Bylaska, G. Schenter, J. Fulton, 2010, The Journal of chemical physics.

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

Vertical ionization potentials of nucleobases in a fully solvated DNA environment.

M. Valiev, J. Weare, E. Cauët, 2010, The journal of physical chemistry. B.

Photosensitized Activation of Diazonium Derivatives for C-B Bond Formation.

E. Cauët, L. Troian‐Gautier, B. Elias, 2023, Chem catalysis.

Accessing Photoredox Transformations with an Iron(III) Photosensitizer and Green Light.

Michael L. Singleton, G. Meyer, E. Cauët, 2021, Journal of the American Chemical Society.

EMI Series Mechanistic Investigation of a Visible Light Mediated Dehalogenation/Cyclisation Reaction using Iron(III), Iridium(III) and Ruthenium(II) Photosensitizers

Michael L. Singleton, A. Aydoğan, G. Meyer, 2021, Catalysis Science & Technology.

Rydberg electron capture by neutral Al hydrolysis products.

P. Geerlings, E. Cauët, S. Bogatko, 2013, Physical chemistry chemical physics : PCCP.

Improved DFT-Based Interpretation of ESI-MS of Aqueous Metal Cations

P. Geerlings, E. Cauët, S. Bogatko, 2013, Journal of The American Society for Mass Spectrometry.

Accurate ground-state potential energy surfaces of the C2H2–Kr and C2H2–Xe van der Waals complexes

H. Stoll, E. Cauët, J. Demaison, 2012 .

Conceptual and Computational DFT‐based In Silico Fragmentation Method for the Identification of Metabolite Mass Spectra

P. Geerlings, E. Cauët, F. de Proft, 2020, Chemistry–Methods.

How Can Viral Dynamics Models Inform Endpoint Measures in Clinical Trials of Therapies for Acute Viral Infections?

A. Cori, C. Hadjichrysanthou, E. Cauët, 2016, PloS one.

Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions.

E. Bylaska, M. Balasubramanian, G. Schenter, 2012, The journal of physical chemistry letters.

Histidine-Aromatic Interactions in Proteins and Protein-Ligand Complexes: Quantum Chemical Study of X-ray and Model Structures.

M. Rooman, C. Biot, R. Wintjens, 2005, Journal of chemical theory and computation.

Probing electron-induced bond cleavage at the single-molecule level using DNA origami templates.

F. Besenbacher, K. Gothelf, A. Rotaru, 2012, ACS nano.

Ab initio study of the ionization of the DNA bases: ionization potentials and excited states of the cations.

Dominique Dehareng, E. Cauët, J. Liévin, 2006, The journal of physical chemistry. A.