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Anne-Clémence Corminboeuf

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Related publications (201)

Page 8 of 11

On the Generality of Molecular Volcano Plots

Anne-Clémence Corminboeuf, Matthew Wodrich, Boodsarin Sawatlon, Michael Markus Busch

In homogeneous catalysis, the structure and electronic config-uration of the active catalysts can vary significantly. Changes inligation, oxidation, and spin states have the potential to influ-ence the catalytic cycle energet ics strongly that, to a larged ...

Wiley-VCH Verlag2018

Reply to Comment on 'Physics-based representations for machine learning properties of chemical reactions'

Anne-Clémence Corminboeuf, Matthew Wodrich, Rubén Laplaza Solanas, Puck Elisabeth van Gerwen

Recently, we published an article in this journal that explored physics-based representations in combination with kernel models for predicting reaction properties (i.e. TS barrier heights). In an anonymous comment on our contribution, the authors argue, am ...

2023

Alumni Profiles

Anne-Clémence Corminboeuf

Former PhD students, post-docs and junior researchers of the Section de chimie et biochimie now holding positions at different universities and private companies remember the time they spent in Geneva and give an account of how this has set off and influen ...

2009

Efficiency of random search procedures along the silicon cluster series Sin (n=5-10, 15 and 20)

Anne-Clémence Corminboeuf, Fabrice Avaltroni

The efficiency of the simplest isomeric search procedure consisting in random generation of sets of atomic coordinates followed by density functional theory geometry optimization is tested on the silicon cluster series (Si-5-10,Si-15,Si-20). Criteria such ...

Wiley-Blackwell2011

Exploiting Dispersion-driven Aggregators as a Route to New One-dimensional Organic Nanowires

Anne-Clémence Corminboeuf, Riccardo Petraglia, Adrien Georges Nicolai, Hongguang Liu

The efficiency of charge carrier mobility in organic semiconductors is heavily dependent upon the long-range organization (i.e., morphology) and the local relative arrangement of the transporting molecules. Here, we exploit London dispersion forces as a de ...

Amer Chemical Soc2015

Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole Transport Properties

Jérôme Waser, Anne-Clémence Corminboeuf, Kevin Sivula, Xavier Adrian Jeanbourquin, Ganna Gryn'ova, Yifan Li, Felipe Andres Saenz Padilla

Thienoacenes and furoacenes are among the most frequent molecular units found in organic materials. The efficient synthesis of morphologically different heteroacenes and the rapid determination of their solid-state and electronic properties are still chall ...

2017

Molecular Design and Operational Stability: Toward Stable 3D/2D Perovskite Interlayers

Mohammad Khaja Nazeeruddin, Anne-Clémence Corminboeuf, Hiroyuki Kanda, Sanghyun Paek, Pascal Alexander Schouwink, Kyung Taek Cho, Cristina Roldán Carmona, Hobeom Kim, Kun-Han Lin, Marius Franckevicius, Nikita Drigo

Despite organic/inorganic lead halide perovskite solar cells becoming one of the most promising next-generation photovoltaic materials, instability under heat and light soaking remains unsolved. In this work, a highly hydrophobic cation, perfluorobenzylamm ...

2020

Doped but Stable: Spirobisacridine Hole Transporting Materials for Hysteresis-Free and Stable Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Anne-Clémence Corminboeuf, Sanghyun Paek, Pascal Alexander Schouwink, Cristina Roldán Carmona, Albertus Adrian Sutanto, Hobeom Kim, Kun-Han Lin, Marius Franckevicius, Nikita Drigo

Four spirobisacridine (SBA) hole-transporting materials were synthesized and employed in perovskite solar cells (PSCs). The molecules bear electronically inert alkyl chains of different length and bulkiness, attached to in-plane N atoms of nearly orthogona ...

AMER CHEMICAL SOC2020

An Unconventional Iron Nickel Catalyst for the Oxygen Evolution Reaction

Xile Hu, Anne-Clémence Corminboeuf, Michaël Bensimon, Fang Song, Michael Markus Busch

The oxygen evolution reaction (OER) is a key process that enables the storage of renewable energies in the form of chemical fuels. Here, we describe a catalyst that exhibits turnover frequencies higher than state-of-the-art catalysts that operate in alkali ...

2019

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Anne-Clémence Corminboeuf, Simone Gallarati, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova

A highly appealing strategy to modulate a catalyst's activity and/or selectivity in a dynamic and noninvasive way is to incorporate a photoresponsive unit into a catalytically competent molecule. However, the description of the photoinduced conformational ...

AMER CHEMICAL SOC2022

Fluorescence Quenching in BODIPY Dyes: the Role of Intramolecular Interactions and Charge Transfer

Anne-Clémence Corminboeuf, Antonio Prlj, Laurent Alexis Clément Vannay

The fluorescence properties of the BODIPY dye and its two meso-substituted derivatives, tert-butyl- and phenyl-BODIPY, are rationalized. The non emissive behavior of the latter two are attributed to the energetically accessible low-lying conical intersecti ...

Wiley-Blackwell2017

Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes

Anne-Clémence Corminboeuf, Matthew Wodrich, Daniel Filipe Dos Santos Alves Jana

Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...

2008

The influence of external electric fields on charge reorganization energy in organic semiconductors

Anne-Clémence Corminboeuf, Hongguang Liu

Charge reorganization energies (k) of inter-ring carbon-carbon (IRCC) bond connected conjugated polycyclics are shown to exhibit an electric-field-driven anisotropic character. An external electric field parallel to the IRCC linker(s) reduces k while the f ...

Royal Society of Chemistry2019

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Probing Substrate Scope with Molecular Volcanoes

Anne-Clémence Corminboeuf, Matthew Wodrich, Boodsarin Sawatlon

Molecular volcano plots, a tool generally used to identify ideal catalysts for a given chemical transformation, are employed in an alternative fashion to examine the substrate scope by revealing the range of substrates that can be accommodated by a single ...

AMER CHEMICAL SOC2020

A fast charge-dependent atom-pairwise dispersion correction for DFTB3

Anne-Clémence Corminboeuf, Riccardo Petraglia

Organic electronic materials remarkably illustrate the importance of the "weak" dispersion interactions that are neglected in the most cost-efficient electronic structure approaches. This work introduces a fast atom-pairwise dispersion correction, dDMC tha ...

Wiley-Blackwell2015

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Anne-Clémence Corminboeuf, Puck Elisabeth van Gerwen, Ksenia Briling, Yannick Calvino Alonso

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

Royal Soc Chemistry2024

FB-REDA: fragment-based decomposition analysis of the reorganization energy for organic semiconductors

Anne-Clémence Corminboeuf, Kun-Han Lin

We present a fragment-based decomposition analysis tool (FB-REDA) for the reorganisation energy (lambda). This tool delivers insights on how to rationally design low-lambda organic semiconductors. The contribution of the fragment vibrational modes to the r ...

ROYAL SOC CHEMISTRY2020

Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry

Michele Ceriotti, Anne-Clémence Corminboeuf, Matthew Wodrich, Riccardo Petraglia, Adrien Georges Nicolai

Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a ...

Wiley-Blackwell2016

Tuning the π‐Accepting Properties of Mesoionic Carbenes: A Combined Computational and Experimental Study

Rosario Scopelliti, Kay Severin, Anne-Clémence Corminboeuf, Farzaneh Fadaei Tirani, Andrzej Sienkiewicz, Zhaowen Dong, Jacob Terence Blaskovits

Mesoionic imidazolylidenes are recognized as excellent electron-donating ligands in organometallic and main group chemistry. However, these carbene ligands typically show poor π-accepting properties. We have performed a computational analysis of 71 mesoion ...

2021