Clémence Corminboeuf
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Why Is Clémence Corminboeuf Influential?
(Suggest an Edit or Addition)According to Wikipedia, Clémence Corminboeuf is a Swiss chemist who is Professor of Computational chemistry at the École Polytechnique Fédérale de Lausanne. She was awarded the Swiss Chemical Society 2021 Heilbronner-Hückel Award.
Clémence Corminboeuf's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Nucleus-independent chemical shifts (NICS) as an aromaticity criterion. (2005) (2064)
- Which NICS aromaticity index for planar pi rings is best? (2006) (741)
- Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components (2004) (340)
- Comprehensive Benchmarking of a Density-Dependent Dispersion Correction. (2011) (330)
- Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals. (2006) (320)
- A generalized-gradient approximation exchange hole model for dispersion coefficients. (2011) (226)
- How accurate are DFT treatments of organic energies? (2007) (223)
- An Unconventional Iron Nickel Catalyst for the Oxygen Evolution Reaction (2019) (164)
- Transferable Machine-Learning Model of the Electron Density (2018) (152)
- Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT? (2012) (149)
- Phosphoramidite ligands in iridium-catalyzed allylic substitution. (2006) (146)
- Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap (2014) (145)
- The magnetic shielding function of molecules and pi-electron delocalization. (2005) (145)
- A System-Dependent Density-Based Dispersion Correction. (2010) (130)
- Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts (2003) (110)
- Evidence for d orbital aromaticity in square planar coinage metal clusters. (2005) (106)
- Machine learning meets volcano plots: computational discovery of cross-coupling catalysts (2018) (102)
- Do all-metal antiaromatic clusters exist? (2003) (92)
- Ligand-controlled regiodivergent pathways of rhodium(III)-catalyzed dihydroisoquinolone synthesis: experimental and computational studies of different cyclopentadienyl ligands. (2014) (91)
- Unexpected deacetylation mechanism suggested by a density functional theory QM/MM study of histone-deacetylase-like protein. (2006) (87)
- Theoretical analysis of the smallest carbon cluster containing a planar tetracoordinate carbon. (2004) (86)
- Quantification of "fuzzy" chemical concepts: a computational perspective. (2012) (78)
- Functional carbon nanosheets prepared from hexayne amphiphile monolayers at room temperature. (2014) (76)
- Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion (2006) (76)
- Hierarchically structured microfibers of "single stack" perylene bisimide and quaterthiophene nanowires. (2013) (76)
- H2O2 generation by decamethylferrocene at a liquid|liquid interface. (2008) (75)
- Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals (2003) (74)
- Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions. (2017) (74)
- Oxygen reduction catalyzed by a fluorinated tetraphenylporphyrin free base at liquid/liquid interfaces. (2010) (74)
- The role of bridging ligands in dinitrogen reduction and functionalization by uranium multimetallic complexes (2018) (70)
- Why are (NN2)Ni pincer complexes active for alkyl-alkyl coupling: ß-H elimination is kinetically accessible but thermodynamically uphill (2010) (68)
- How do electron localization functions describe π-electron delocalization? (2011) (68)
- Fine-tuned organic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers† †Electronic supplementary information (ESI) available: Experimental and computational data. CCDC 1052646 and 1838186. For ESI and crystallographic data in CIF or other electronic format see DOI: 1 (2018) (67)
- Theory and practice of uncommon molecular electronic configurations (2015) (63)
- Read between the Molecules: Computational Insights into Organic Semiconductors (2018) (63)
- Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory. (2009) (62)
- Antiaromaticity in bare deltahedral silicon clusters satisfying Wade's and Hirsch's rules: an apparent correlation of antiaromaticity with high symmetry. (2004) (61)
- Electron density learning of non-covalent systems (2019) (61)
- Myriad planar hexacoordinate carbon molecules inviting synthesis. (2007) (59)
- How does tetraphenylethylene relax from its excited states? (2016) (59)
- Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds (2014) (58)
- Planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals. (2006) (57)
- [CpRu((R)-Binop-F)(H2O)][SbF6], a new fluxional chiral Lewis acid catalyst: synthesis, dynamic nmr, asymmetric catalysis, and theoretical studies. (2004) (57)
- Four-electron oxygen reduction by tetrathiafulvalene. (2011) (54)
- A Generalized Picture of C-C Cross-Coupling (2017) (54)
- Open-shell Non-benzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings. (2019) (53)
- Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods (2016) (52)
- Oxygen and proton reduction by decamethylferrocene in non-aqueous acidic media. (2010) (51)
- π-Depletion as a criterion to predict π-stacking ability. (2012) (50)
- Direct observation of aggregation-induced emission mechanism. (2020) (47)
- Overcoming systematic DFT errors for hydrocarbon reaction energies (2010) (47)
- Minimizing density functional failures for non-covalent interactions beyond van der Waals complexes. (2014) (46)
- Is C60 buckminsterfullerene aromatic? (2012) (46)
- Double aromaticity in monocyclic carbon, boron, and borocarbon rings based on magnetic criteria. (2007) (45)
- Role of π-acceptor effects in controlling the lability of novel monofunctional Pt(II) and Pd(II) complexes: crystal structure of [Pt(tripyridinedimethane)Cl]Cl. (2012) (44)
- Fluorescence sensing of caffeine in water with polysulfonated pyrenes. (2011) (43)
- Are antiaromatic rings stacked face-to-face aromatic? (2007) (42)
- A Dual-Facet Mechanism in Copper Nanocubes for Electrochemical CO2 Reduction into Ethylene. (2019) (41)
- Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods. (2011) (41)
- Direct assessment of electron delocalization using NMR chemical shifts. (2009) (41)
- A density dependent dispersion correction. (2011) (38)
- Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics. (2012) (38)
- Biphasic water splitting by osmocene (2012) (37)
- A multistep single-crystal-to-single-crystal bromodiacetylene dimerization. (2013) (37)
- Insights into reaction intermediates to predict synthetic pathways for shape-controlled metal nanocrystals. (2019) (35)
- Structural trends in transition metal cation-acetylene complexes revealed through the C-H stretching fundamentals. (2005) (35)
- Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems. (2015) (35)
- Rationalizing fluorescence quenching in meso-BODIPY dyes. (2016) (33)
- Accessing and predicting the kinetic profiles of homogeneous catalysts from volcano plots (2016) (33)
- Empirical corrections to density functional theory highlight the importance of nonbonded intramolecular interactions in alkanes. (2008) (32)
- Accurate thermochemistry of hydrocarbon radicals via an extended generalized bond separation reaction scheme. (2012) (32)
- Neutral Aminyl Radicals Derived from Azoimidazolium Dyes. (2016) (31)
- Fluorescence Quenching in BODIPY Dyes: the Role of Intramolecular Interactions and Charge Transfer (2017) (31)
- The Genesis of Molecular Volcano Plots. (2021) (31)
- Exploring the Limitation of Molecular Water Oxidation Catalysts (2018) (31)
- Branched alkanes have contrasting stabilities. (2010) (30)
- Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies (2019) (29)
- Doped but stable: spirobisacridine hole transporting materials for hysteresis-free and stable perovskite solar cells. (2019) (29)
- Molecular Design and Operational Stability: Toward Stable 3D/2D Perovskite Interlayers (2020) (28)
- Implications of molecular orbital symmetries and energies for the electron delocalization of inorganic clusters. (2007) (28)
- The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites (2006) (28)
- Getting the Right Twist: Influence of Donor–Acceptor Dihedral Angle on Exciton Kinetics and Singlet–Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter (2019) (27)
- Implications of Charge Penetration for Heteroatom-Containing Organic Semiconductors. (2016) (27)
- Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error. (2015) (26)
- Proton magnetic shielding tensors in benzene-from the individual molecule to the crystal. (2006) (26)
- Nickel pincer model of the active site of lactate racemase involves ligand participation in hydride transfer (2017) (26)
- A Rising Star: Truxene as a Promising Hole Transport Material in Perovskite Solar Cells (2017) (25)
- Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry (2015) (24)
- Octahedral and tetrahedral coinage metal clusters: is three-dimensional d-orbital aromaticity viable? (2006) (24)
- How important is self-consistency for the dDsC density dependent dispersion correction? (2014) (24)
- Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage (2020) (23)
- Catalytic Hydrocracking of Synthetic Polymers into Grid-Compatible Gas Streams (2020) (22)
- Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction. (2015) (22)
- How strained are carbomeric-cycloalkanes? (2010) (22)
- Unraveling Metal/Pincer Ligand Effects in the Catalytic Hydrogenation of Carbon Dioxide to Formate (2018) (22)
- A ratiometric fluorescence sensor for caffeine. (2012) (22)
- Adjusting the Local Arrangement of π-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer (2014) (22)
- Simulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CH3SO3H and H2O2 in phenol. (2020) (21)
- On the Generality of Molecular Volcano Plots (2018) (21)
- Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole-Transport Properties. (2017) (21)
- A β-Carbon elimination strategy for convenient in situ access to cyclopentadienyl metal complexes† †Electronic supplementary information (ESI) available: Experimental procedures and characterisation of all new compounds. See DOI: 10.1039/c7sc02986a Click here for additional data file. (2017) (20)
- Visualizing and Quantifying Interactions in the Excited State. (2016) (20)
- Heterolytic N-Cα bond cleavage in electron capture and transfer dissociation of peptide cations. (2012) (20)
- Synthesis of aminyl biradicals by base-induced Csp3–Csp3 coupling of cationic azo dyes (2019) (20)
- Steric “attraction”: not by dispersion alone (2018) (19)
- Formation and study of single metal ion-phospholipid complexes in biphasic electrospray ionization mass spectrometry. (2010) (18)
- How do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches? (2018) (18)
- The norbornene mystery revealed. (2011) (18)
- Toward functional type III [Fe]-hydrogenase biomimics for H2 activation: insights from computation. (2015) (18)
- Reaction enthalpies using the neural-network-based X1 approach: the important choice of input descriptors. (2009) (17)
- Aromaticity of tri- and tetranuclear metal-carbonyl clusters based on magnetic criteria. (2007) (17)
- Photoproduction of Hydrogen by Decamethylruthenocene Combined with Electrochemical Recycling. (2017) (17)
- Multiarm and Substituent Effects on Charge Transport of Organic Hole Transport Materials (2019) (16)
- Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory (2014) (16)
- Expedited Screening of Active and Regioselective Catalysts for the Hydroformylation Reaction (2018) (16)
- The change of aromaticity along a Diels-Alder reaction path. (2003) (16)
- Machine intelligence for chemical reaction space (2022) (16)
- Improving the Thermodynamic Profiles of Prospective Suzuki–Miyaura Cross‐Coupling Catalysts by Altering the Electrophilic Coupling Component (2018) (15)
- Designing Singlet Fission Candidates from Donor–Acceptor Copolymers (2020) (15)
- A fast charge‐Dependent atom‐pairwise dispersion correction for DFTB3 (2015) (14)
- Topology-Driven Single-Molecule Conductance of Carbon Nanothreads. (2019) (14)
- Identifying clusters as low‐lying mimina—efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels (2012) (14)
- Charting a course for chemistry (2019) (14)
- A Caveat on SCC-DFTB and Noncovalent Interactions Involving Sulfur Atoms. (2013) (14)
- Optical gap and fundamental gap of oligoynes and carbyne (2020) (13)
- Charge transport in highly ordered organic nanofibrils: lessons from modelling (2017) (13)
- Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob's ladder. (2015) (13)
- Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts† (2021) (13)
- Direct Observation of Aggregation‐Induced Emission Mechanism (2020) (13)
- How does alkyl chain length modify the properties of triphenylamine-based hole transport materials? (2018) (13)
- Restriction Enzyme Analysis of Double-Stranded DNA on Pristine Single-Walled Carbon Nanotubes. (2018) (12)
- Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB. (2019) (12)
- How are small endohedral silicon clusters stabilized? (2012) (12)
- Photochemistry of 1- and 2-Naphthols and Their Water Clusters: The Role of 1 ππ*(La ) Mediated Hydrogen Transfer to Carbon Atoms. (2017) (12)
- Efficiency of random search procedures along the silicon cluster series: Sin (n = 5–10, 15, and 20) (2011) (12)
- Data Mining the C−C Cross‐Coupling Genome (2019) (11)
- Effects of halogen substitution on the properties of eight- and nine-vertex closo-boranes. (2008) (11)
- Photochromic Torsional Switch (PTS): a light-driven actuator for the dynamic tuning of π-conjugation extension† †Electronic supplementary information (ESI) available: Synthetic procedures, NMR spectra, TDDFT calculations and excited states assignments. See DOI: 10.1039/c6sc03196j Click here for addi (2016) (11)
- DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure (2019) (11)
- The proton nuclear magnetic shielding tensors in biphenyl: experiment and theory. (2005) (11)
- Can an eight π-electron bare ring be planar? (2011) (11)
- Tuning the structure, reactivity and magnetic communication of nitride-bridged uranium complexes with the ancillary ligands (2019) (11)
- Bonding analysis of planar hypercoordinate atoms via the generalized BLW‐LOL (2013) (10)
- Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies (2003) (10)
- Noncovalent Molecular Electronics. (2018) (10)
- Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry (2020) (10)
- Data-powered augmented volcano plots for homogeneous catalysis† (2020) (10)
- Exploiting Dispersion-Driven Aggregators as a Route to New One-Dimensional Organic Nanowires. (2015) (10)
- Infrared Spectroscopy as a Probe of Electronic Energy Transfer. (2018) (9)
- Quantum Chemistry Meets Machine Learning. (2019) (9)
- Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity. (2020) (9)
- Learning on-top: Regressing the on-top pair density for real-space visualization of electron correlation. (2020) (9)
- 13C NMR patterns of C36H2x fullerene hydrides (2002) (9)
- On the viability of heterolytic peptide N-C(α) bond cleavage in electron capture and transfer dissociation mass spectrometry. (2014) (8)
- Quantification of “Fuzzy” Chemical Concepts: A Computational Perspective (2012) (8)
- What governs nitrogen configuration in substituted aminophosphines (2009) (8)
- Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals. (2020) (8)
- Structure-correlation principles connecting ground state properties and reaction barrier heights for the Cope rearrangement of semibullvalenes. (2012) (8)
- Direct, Mediated, and Delayed Intramolecular Singlet Fission Mechanism in Donor-Acceptor Copolymers. (2020) (8)
- Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor–Acceptor Copolymers (2020) (8)
- Exploring chemical space in the search for improved azoheteroarene-based photoswitches. (2019) (7)
- Quantification and analysis of intramolecular interactions. (2014) (7)
- Scalar relativistic correction to nucleus-independent chemical shifts of coinage-metal compounds : How does the pseudopotential approximation perform? (2006) (7)
- Probing Substrate Scope with Molecular Volcanoes. (2020) (7)
- Structure determination of slowly exchanging conformers in solution using high‐resolution NMR, computational modeling and DFT‐GIAO chemical shielding: application to an erythronolide A derivative (2009) (6)
- Ping-pong protons: how hydrogen-bonding networks facilitate heterolytic bond cleavage in peptide radical cations. (2014) (6)
- Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective. (2020) (6)
- Correlation between Optical Activity and the Helical Molecular Orbitals of Allene and Cumulenes. (2020) (6)
- Synthesis and characterization of semiaromatic polyamides comprising benzofurobenzofuran repeating units (2017) (6)
- Highly Substituted Δ3 -1,2,3-Triazolines: Solid-State Emitters with Electrofluorochromic Behavior. (2019) (6)
- FB-REDA: fragment-based decomposition analysis of the reorganization energy for organic semiconductors. (2020) (5)
- Genetic Optimization of Homogeneous Catalysts (2022) (5)
- The Magnetic Shielding Function of Molecules and Pi‐Electron Delocalization (2006) (5)
- Direct evaluation of the hyperconjugative interactions in 1,1,1-trihaloethane (CH3CX3, X = F, Cl, and Br). (2014) (5)
- Reply to “Comment on ‘Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme" (2012) (5)
- Guidelines and diagnostics for charge carrier tuning in thiophene-based wires. (2017) (5)
- Enhancing the power conversion efficiency of dye-sensitized solar cells via molecular plasmon-like excitations. (2017) (5)
- Mechanistic study of the photo-generation of hydrogen by decamethylruthenocene. (2019) (5)
- Structure-Property Relationships in Bithiophenes with Hydrogen-Bonded Substituents. (2020) (5)
- Salt-induced thermochromism of a conjugated polyelectrolyte. (2017) (5)
- Analyzing Fluxional Molecules Using DORI. (2018) (4)
- Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials? (2021) (4)
- Crystallization and OFET Performance of a Hydrogen-Bonded Quaterthiophene. (2020) (4)
- Helical electronic transitions of spiroconjugated molecules. (2021) (4)
- Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain** (2020) (4)
- The influence of external electric fields on charge reorganization energy in organic semiconductors. (2019) (3)
- Assessing the persistence of chalcogen bonds in solution with neural network potentials. (2022) (3)
- Pushing the Limits of the Donor-Acceptor Copolymer Strategy for Intramolecular Singlet Fission. (2021) (3)
- Downfield proton chemical shifts are not reliable aromaticity indicators. (2005) (3)
- Can five-membered Te2N2S rings be considered aromatic? (2007) (3)
- SPAHM: the spectrum of approximated Hamiltonian matrices representations (2021) (2)
- 1,1′‐Bi(trishomobarrelenyl) – Synthesis and Chiroptic Properties (2009) (2)
- Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors. (2019) (2)
- Learning the Exciton Properties of Azo-dyes. (2021) (2)
- Heteroatom oxidation controls singlet-triplet energy splitting in singlet fission building blocks. (2022) (2)
- Metric learning for kernel ridge regression: assessment of molecular similarity (2022) (2)
- How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts? (2022) (2)
- Migrative Carbofluorination of Saturated Amides Enabled by Pd-Based Dyotropic Rearrangement. (2022) (2)
- Corrigendum: Ligand-Controlled Regio-divergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis - Experimental and Computational Studies of Different Cyclopentadienyls. (2020) (1)
- Impact of quantum-chemical metrics on the machine learning prediction of electron density. (2021) (1)
- Conceptual Framework of Organic Electronics. (2019) (1)
- Donor–Acceptor–Donor “Hot Exciton” Triads for High Reverse Intersystem Crossing in OLEDs (2022) (1)
- Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives (2023) (1)
- Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots (2021) (1)
- FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors. (2020) (1)
- Insights into Non-Covalent Interactions with a Machine-Learned Electron Density (2019) (1)
- Tuning the π‐Accepting Properties of Mesoionic Carbenes: A Combined Computational and Experimental Study (2021) (1)
- Design of Frustrated Lewis Pair Catalysts for Direct Hydrogenation of CO2. (2022) (1)
- Modular Synthesis of Benzocyclobutenes via Pd(II)-Catalyzed Oxidative [2+2] Annulation of Arylboronic Acids with Alkenes. (2022) (1)
- Harvesting the Fragment-Based Nature of Bifunctional Organocatalysts to Enhance their Activity (2022) (1)
- Physics-based representations for machine learning properties of chemical reactions (2022) (1)
- Genetic Algorithms for the Discovery of Homogeneous Catalysts (2023) (1)
- Quantifying intra- and intermolecular phenomena: challenging yet exciting territory for quantum chemistry. (2014) (1)
- Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes (2022) (1)
- The Photoisomerization Pathway(s) of Push–Pull Phenylazoheteroarenes** (2020) (1)
- cell2mol: encoding chemistry to interpret crystallographic data (2022) (1)
- CCDC 1486994: Experimental Crystal Structure Determination (2017) (0)
- Hands-on Workshop Density-Functional Theory and Beyond (2019) (0)
- a New Fluxional Chiral Lewis Acid Catalyst : Synthesis , Dynamic NMR , Asymmetric Catalysis , and Theoretical Studies (2015) (0)
- Phosphoramidite Ligands in Iridium‐Catalyzed Allylic Substitution (2006) (0)
- Computational design of molecular properties: spotlight on accuracy and tuning. (2011) (0)
- H2O2 Generation by Decamethylferrocene at a Liquid/Liquid Interface. (2008) (0)
- Unconventional Catalytic Mechanism for histone deacetylase suggested by a DFT-QM/MM study (2006) (0)
- Symmetry-Induced Singlet-Triplet Inversions in Non-Alternant Hydrocarbons. (2023) (0)
- Induced Magnetic Fields in Aromatic [n]‐Annulenes — Interpretation of NICS Tensor Components (2004) (0)
- Mechanical Acceleration of Ester Bond Hydrolysis in Polymers (2022) (0)
- edicting the kinetic pro fi les of homogeneous catalysts from volcano plots † (2016) (0)
- Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations. (2022) (0)
- ination strategy for convenient in situ access to cyclopentadienyl metal complexes † (2017) (0)
- Mining the C-C Cross-Coupling Genome using Machine Learning (2019) (0)
- The Royal Society of ic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers † (2018) (0)
- Octahedral and Tetrahedral Coinage Metal Clusters: Is Three‐Dimensional d‐Orbital Aromaticity Viable? (2006) (0)
- OSCAR: an extensive repository of chemically and functionally diverse organocatalysts (2022) (0)
- CpRu ( ( R )-Binop-F ) ( H 2 O ) ] [ SbF 6 ] , a New Fluxional Chiral Lewis Acid Catalyst : Synthesis , Dynamic NMR , Asymmetric Catalysis , and Theoretical Studies ALEZRA , Valérie (2017) (0)
- Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides (2022) (0)
- Antiaromaticity in Bare Deltahedral Silicon Clusters Satisfying Wade′s and Hirsch′s Rules: An Apparent Correlation of Antiaromaticity with High Symmetry. (2004) (0)
- 13C NMR patterns of C 36H 2 x fullerene hydrides (2002) (0)
- Cover Feature: On the Generality of Molecular Volcano Plots (ChemCatChem 7/2018) (2018) (0)
- ORGN 243-Isodesmic or homodesmotic: Choosing proper equations for evaluating strain energies and stabilizing effects (2009) (0)
- Implications of Symmetry Rules for the Aromaticity of Inorganic Clusters (2005) (0)
- The (not so) simple prediction of enantioselectivity – a pipeline for high-fidelity computations (2022) (0)
- Learning the energy curvature versus particle number in approximate density functionals (2020) (0)
- Identifying highly active and regioselective homogeneous catalysts from molecular volcano plots (2018) (0)
- Profile: Early Excellence in Physical Organic Chemistry (2014) (0)
- Methoxycyclization of 1,5‐Enynes by Coinage Metal Catalysts: Is Gold Always Superior? (2021) (0)
- CCDC 1486993: Experimental Crystal Structure Determination (2017) (0)
- Mapping Catalyst–Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions (2022) (0)
- Toward in silico Catalyst Optimization (2023) (0)
- Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts (2022) (0)
- Optimizing the Thermodynamics and Kinetics of the Triplet-Pair Dissociation in Donor–Acceptor Copolymers for Intramolecular Singlet Fission (2022) (0)
- A Bifunctional Iron Nickel Catalyst for the Oxygen Evolution Reaction (2018) (0)
- New Frontiers in Electron Correlation (Telluride, 6/20/2017-6/24/2017) (2017) (0)
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