Clemence Corminboeuf
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Explore the profile of Clemence Corminboeuf including associated specialties, affiliations and a list of published articles.
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204
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1774
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Recent Articles
1.
Van Herck J, Gil M, Jablonka K, Abrudan A, Anker A, Asgari M, et al.
Chem Sci
. 2024 Dec;
16(2):670-684.
PMID: 39664810
The current generation of large language models (LLMs) has limited chemical knowledge. Recently, it has been shown that these LLMs can learn and predict chemical properties through fine-tuning. Using natural...
2.
Ye Y, Laverny A, Wodrich M, Laplaza R, Fadaei-Tirani F, Scopelliti R, et al.
J Am Chem Soc
. 2024 Dec;
146(50):34786-34795.
PMID: 39642345
Chiral cyclopentadienyl (Cp) metal complexes are frequently used in asymmetric catalysis by virtue of their high reactivity and selectivity. Planar-chiral-only rhodium and iridium cyclopentadienyl complexes are particularly promising due to...
3.
Celerse F, Juraskova V, Das S, Wodrich M, Corminboeuf C
J Chem Theory Comput
. 2024 Nov;
20(23):10350-10361.
PMID: 39570795
Simulations of chemical reactivity in condensed phase systems represent an ongoing challenge in computational chemistry, where traditional quantum chemical approaches typically struggle with both the size of the system and...
4.
Blaskovits J, Corminboeuf C, Garner M
J Phys Chem A
. 2024 Nov;
128(48):10404-10412.
PMID: 39568342
Molecules with Hund's rule violations between low-lying singlet and triplet states may enable a new generation of fluorescent emitters. However, only a few classes of molecules are known with this...
5.
Schoepfer A, Weinreich J, Laplaza R, Waser J, Corminboeuf C
Digit Discov
. 2024 Oct;
3(11):2289-2297.
PMID: 39398973
Bayesian optimization (BO) is an efficient method for solving complex optimization problems, including those in chemical research, where it is gaining significant popularity. Although effective in guiding experimental design, BO...
6.
Blaskovits J, Corminboeuf C, Garner M
J Phys Chem Lett
. 2024 Sep;
15(40):10062-10067.
PMID: 39325862
Molecules where the lowest excited singlet state is lower in energy than the lowest triplet are highly promising for a number of organic materials applications as efficiency limitations stemming from...
7.
Schaufelberger L, Blaskovits J, Laplaza R, Jorner K, Corminboeuf C
Angew Chem Int Ed Engl
. 2024 Sep;
64(3):e202415056.
PMID: 39321389
Singlet fission has shown potential for boosting the efficiency of solar cells, but the scarcity of suitable molecular materials hinders its implementation. We introduce an uncertainty-controlled genetic algorithm (ucGA) based...
8.
Luu D, Corminboeuf C, Patkowski K
J Chem Theory Comput
. 2024 Sep;
PMID: 39255506
Symmetry-adapted perturbation theory (SAPT) is a popular and versatile tool to compute and decompose noncovalent interaction energies between molecules. The intramolecular SAPT (ISAPT) variant provides a similar energy decomposition between...
9.
Cho Y, Laplaza R, Vela S, Corminboeuf C
Digit Discov
. 2024 Aug;
3(8):1638-1647.
PMID: 39118977
Exploiting crystallographic data repositories for large-scale quantum chemical computations requires the rapid and accurate extraction of the molecular structure, charge and spin from the crystallographic information file. Here, we develop...
10.
van Gerwen P, Briling K, Bunne C, Somnath V, Laplaza R, Krause A, et al.
J Chem Inf Model
. 2024 Jul;
64(15):5771-5785.
PMID: 39007724
Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on...