The Photoisomerization Pathway(s) of Push–Pull Phenylazoheteroarenes

por Vela, Sergi, Corminboeuf, Clémence
Publicado 2020

Optimizing the Thermodynamics and Kinetics of the Triplet-Pair Dissociation in Donor–Acceptor Copolymers for Intramolecular Singlet Fission

por Fumanal, Maria, Corminboeuf, Clémence
Publicado 2022

Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap

por de Silva, Piotr, Corminboeuf, Clémence
Publicado 2014

Steric “attraction”: not by dispersion alone

por Gryn’ova, Ganna, Corminboeuf, Clémence
Publicado 2018

Linear scaling relationships and volcano plots in homogeneous catalysis – revisiting the Suzuki reaction

por Busch, Michael, Wodrich, Matthew D., Corminboeuf, Clémence
Publicado 2015

Accessing and predicting the kinetic profiles of homogeneous catalysts from volcano plots

por Wodrich, Matthew D., Busch, Michael, Corminboeuf, Clémence
Publicado 2016

SPA(H)M: the spectrum of approximated Hamiltonian matrices representations

por Fabrizio, Alberto, Briling, Ksenia R., Corminboeuf, Clemence
Publicado 2022

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

por Garner, Marc H., Blaskovits, J. Terence, Corminboeuf, Clémence
Publicado 2023

Theory and practice of uncommon molecular electronic configurations

por Gryn'ova, Ganna, Coote, Michelle L., Corminboeuf, Clemence
Publicado 2015

Read between the Molecules: Computational Insights into Organic Semiconductors

por Gryn’ova, Ganna, Lin, Kun-Han, Corminboeuf, Clémence
Publicado 2018

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain

por Vela, Sergi, Scheidegger, Alan, Fabregat, Raimon, Corminboeuf, Clémence
Publicado 2020

Data-powered augmented volcano plots for homogeneous catalysis

por Wodrich, Matthew D., Fabrizio, Alberto, Meyer, Benjamin, Corminboeuf, Clemence
Publicado 2020

Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots

por Das, Shubhajit, Tobel, Bart De, Alonso, Mercedes, Corminboeuf, Clémence
Publicado 2021

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

por Das, Shubhajit, Laplaza, Ruben, Blaskovits, J. Terence, Corminboeuf, Clémence
Publicado 2022

Electron density learning of non-covalent systems

por Fabrizio, Alberto, Grisafi, Andrea, Meyer, Benjamin, Ceriotti, Michele, Corminboeuf, Clemence
Publicado 2019

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

por Fabregat, Raimon, Fabrizio, Alberto, Meyer, Benjamin, Hollas, Daniel, Corminboeuf, Clémence
Publicado 2020

Adjusting the Local Arrangement of π-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

por Liu, Hongguang, Brémond, Éric, Prlj, Antonio, Gonthier, Jérôme F., Corminboeuf, Clémence
Publicado 2014

Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry

por Petraglia, Riccardo, Nicolaï, Adrien, Wodrich, Matthew D., Ceriotti, Michele, Corminboeuf, Clemence
Publicado 2016

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

por Gallarati, Simone, Fabregat, Raimon, Juraskova, Veronika, Inizan, Theo Jaffrelot, Corminboeuf, Clemence
Publicado 2022

Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds

por Prlj, Antonio, Curchod, Basile F. E., Fabrizio, Alberto, Floryan, Leonard, Corminboeuf, Clémence
Publicado 2014