| Year |
Citation |
Score |
| 2024 |
Célerse F, Wodrich MD, Vela S, Gallarati S, Fabregat R, Juraskova V, Corminboeuf C. From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials. Journal of Chemical Information and Modeling. 64: 1201-1212. PMID 38319296 DOI: 10.1021/acs.jcim.3c01953 |
0.788 |
|
| 2023 |
Garner MH, Blaskovits JT, Corminboeuf C. Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps. Chemical Science. 14: 10458-10466. PMID 37800005 DOI: 10.1039/d3sc03409g |
0.309 |
|
| 2022 |
Jurásková V, Célerse F, Laplaza R, Corminboeuf C. Assessing the persistence of chalcogen bonds in solution with neural network potentials. The Journal of Chemical Physics. 156: 154112. PMID 35459295 DOI: 10.1063/5.0085153 |
0.796 |
|
| 2020 |
Lin KH, Corminboeuf C. FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors. The Journal of Physical Chemistry. A. PMID 33291873 DOI: 10.1021/acs.jpca.0c09743 |
0.704 |
|
| 2020 |
Paek S, Roldán-Carmona C, Cho KT, Franckevičius M, Kim H, Kanda H, Drigo N, Lin KH, Pei M, Gegevičius R, Yun HJ, Yang H, Schouwink PA, Corminboeuf C, Asiri AM, et al. Molecular Design and Operational Stability: Toward Stable 3D/2D Perovskite Interlayers. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 7: 2001014. PMID 33042741 DOI: 10.1002/Advs.202001014 |
0.687 |
|
| 2020 |
Özen B, Tirani FF, Schenk K, Lin KH, Scopelliti R, Corminboeuf C, Frauenrath H. Structure-Property Relationships in Bithiophenes with Hydrogen-Bonded Substituents. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32894599 DOI: 10.1002/Chem.202003113 |
0.721 |
|
| 2020 |
Fumanal M, Corminboeuf C, Smit B, Tavernelli I. Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective. Physical Chemistry Chemical Physics : Pccp. PMID 32839805 DOI: 10.1039/D0Cp03899G |
0.607 |
|
| 2020 |
Vela S, Corminboeuf C. The Photoisomerization Pathway(s) of Push-Pull Phenylazoheteroarenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32692427 DOI: 10.1002/Chem.202002321 |
0.344 |
|
| 2020 |
Guan J, Prlj A, Wei R, Peng J, Lin KH, Liu J, Han H, Yu Z, Corminboeuf C, Zhao D, Zheng J. Direct observation of aggregation-induced emission mechanism. Angewandte Chemie (International Ed. in English). PMID 32441469 DOI: 10.1002/anie.202004318 |
0.798 |
|
| 2020 |
Lin KH, Corminboeuf C. FB-REDA: fragment-based decomposition analysis of the reorganization energy for organic semiconductors. Physical Chemistry Chemical Physics : Pccp. PMID 32436535 DOI: 10.1039/D0Cp01722A |
0.698 |
|
| 2020 |
Gebers J, Özen B, Hartmann L, Schaer M, Suarez S, Bugnon P, Scopelliti R, Steinrück HG, Konovalov O, Magerl A, Brinkmann M, Petraglia R, Silva P, Corminboeuf C, Frauenrath H. Crystallization and OFET Performance of a Hydrogen-Bonded Quaterthiophene. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32356389 DOI: 10.1002/Chem.201904562 |
0.305 |
|
| 2020 |
Fabrizio A, Briling K, Grisafi A, Corminboeuf C. Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity. Chimia. 74: 232-236. PMID 32331538 DOI: 10.2533/Chimia.2020.232 |
0.35 |
|
| 2020 |
Fabrizio A, Meyer B, Corminboeuf C. Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals. The Journal of Chemical Physics. 152: 154103. PMID 32321258 DOI: 10.1063/5.0005039 |
0.348 |
|
| 2020 |
Fabrizio A, Petraglia R, Corminboeuf C. Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors. Journal of Chemical Theory and Computation. PMID 32320235 DOI: 10.24435/Materialscloud:2020.0012/V1 |
0.377 |
|
| 2020 |
Fabregat R, Fabrizio A, Meyer B, Hollas D, Corminboeuf C. Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry. Journal of Chemical Theory and Computation. PMID 32212720 DOI: 10.1021/Acs.Jctc.0C00100 |
0.756 |
|
| 2019 |
Fabrizio A, Grisafi A, Meyer B, Ceriotti M, Corminboeuf C. Electron density learning of non-covalent systems. Chemical Science. 10: 9424-9432. PMID 32055318 DOI: 10.1039/C9Sc02696G |
0.376 |
|
| 2019 |
Drigo NA, Roldán-Carmona C, Franckevicius M, Lin KH, Gegevi Ius R, Kim H, Schouwink PA, Sutanto AA, Olthof S, Sohail M, Meerholz K, Gulbinas V, Corminboeuf C, Paek S, Nazeeruddin MK. Doped but stable: spirobisacridine hole transporting materials for hysteresis-free and stable perovskite solar cells. Journal of the American Chemical Society. PMID 31865703 DOI: 10.1021/Jacs.9B07166 |
0.701 |
|
| 2019 |
Liu J, Mishra S, Pignedoli CA, Passerone D, Urgel JI, Fabrizio A, Lohr TGUN, Ma J, Komber H, Baumgarten M, Corminboeuf C, Berger R, Ruffieux P, Müllen K, Fasel R, et al. Open-shell Non-benzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings. Journal of the American Chemical Society. PMID 31299150 DOI: 10.1021/Jacs.9B04718 |
0.408 |
|
| 2019 |
Scanlon MD, Rivier L, Peljo P, Maye S, Méndez MA, Vrubel H, Vannay LAC, Corminboeuf C, Girault HH. Mechanistic study of the photo-generation of hydrogen by decamethylruthenocene. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31287914 DOI: 10.1002/Chem.201902353 |
0.311 |
|
| 2019 |
Gryn'ova G, Corminboeuf C. Conceptual Framework of Organic Electronics. Chimia. 73: 245-251. PMID 30975251 DOI: 10.2533/Chimia.2019.245 |
0.716 |
|
| 2019 |
Suleymanov A, Ruggi A, Planes O, Chauvin AS, Scopelliti R, Fadaei Tirani F, Sienkiewicz A, Fabrizio A, Corminboeuf C, Severin K. Highly-Substituted 1,2,3-Triazolines: a New Class of Solid State Emitters with Electrofluorochromic Behavior. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30934141 DOI: 10.1002/Chem.201901345 |
0.333 |
|
| 2019 |
Tran T, Prlj A, Lin KH, Hollas D, Corminboeuf C. Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB. Physical Chemistry Chemical Physics : Pccp. PMID 30869714 DOI: 10.1039/C9Cp00691E |
0.771 |
|
| 2019 |
Meyer B, Barthel SD, Mace AK, Vannay L, Guillot B, Smit B, Corminboeuf C. DORI Reveals the Influence of Non-covalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure. The Journal of Physical Chemistry Letters. PMID 30865472 DOI: 10.1021/Acs.Jpclett.9B00220 |
0.356 |
|
| 2019 |
Huang W, Shi H, Liu H, Corminboeuf C. The influence of external electric fields on charge reorganization energy in organic semiconductors. Chemical Communications (Cambridge, England). PMID 30734039 DOI: 10.1039/C8Cc09680E |
0.314 |
|
| 2019 |
Grisafi A, Fabrizio A, Meyer B, Wilkins DM, Corminboeuf C, Ceriotti M. Transferable Machine-Learning Model of the Electron Density. Acs Central Science. 5: 57-64. PMID 30693325 DOI: 10.1021/Acscentsci.8B00551 |
0.38 |
|
| 2019 |
Gryn'ova G, Corminboeuf C. Topology-Driven Single-Molecule Conductance of Carbon Nanothreads. The Journal of Physical Chemistry Letters. 825-830. PMID 30668127 DOI: 10.1021/Acs.Jpclett.8B03556 |
0.708 |
|
| 2019 |
Weissenseel S, Drigo NA, Kudriashova LG, Schmid M, Morgenstern T, Lin K, Prlj A, Corminboeuf C, Sperlich A, Brütting W, Nazeeruddin MK, Dyakonov V. 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 Journal of Physical Chemistry C. 123: 27778-27784. DOI: 10.1021/Acs.Jpcc.9B08269 |
0.708 |
|
| 2019 |
Lin K, Prlj A, Yao L, Drigo N, Cho H, Nazeeruddin MK, Sivula K, Corminboeuf C. Multiarm and Substituent Effects on Charge Transport of Organic Hole Transport Materials Chemistry of Materials. 31: 6605-6614. DOI: 10.1021/Acs.Chemmater.9B00438 |
0.703 |
|
| 2019 |
Kapil V, Rossi M, Marsalek O, Petraglia R, Litman Y, Spura T, Cheng B, Cuzzocrea A, Meißner RH, Wilkins DM, Helfrecht BA, Juda P, Bienvenue SP, Fang W, Kessler J, ... ... Corminboeuf C, et al. i-PI 2.0: A universal force engine for advanced molecular simulations Computer Physics Communications. 236: 214-223. DOI: 10.1016/J.Cpc.2018.09.020 |
0.306 |
|
| 2018 |
Gryn'ova G, Lin KH, Corminboeuf C. Read between the Molecules: Computational Insights into Organic Semiconductors. Journal of the American Chemical Society. PMID 30395466 DOI: 10.1021/Jacs.8B07985 |
0.794 |
|
| 2018 |
Wu SJ, Schürgers N, Lin KH, Gillen AJ, Corminboeuf C, Boghossian AA. Restriction Enzyme Analysis of Double-Stranded DNA on Pristine Single-Walled Carbon Nanotubes. Acs Applied Materials & Interfaces. PMID 30277379 DOI: 10.1021/Acsami.8B12287 |
0.672 |
|
| 2018 |
Le Vaillant F, Garreau M, Nicolai S, Gryn'ova G, Corminboeuf C, Waser J. Fine-tuned organic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers. Chemical Science. 9: 5883-5889. PMID 30079201 DOI: 10.1039/C8Sc01818A |
0.675 |
|
| 2018 |
Gryn'ova G, Corminboeuf C. Steric "attraction": not by dispersion alone. Beilstein Journal of Organic Chemistry. 14: 1482-1490. PMID 30013675 DOI: 10.3762/Bjoc.14.125 |
0.698 |
|
| 2018 |
Scutelnic V, Prlj A, Zabuga A, Corminboeuf C, Rizzo TR. Infrared Spectroscopy as a Probe of Electronic Energy Transfer. The Journal of Physical Chemistry Letters. 3217-3223. PMID 29847947 DOI: 10.1021/Acs.Jpclett.8B01216 |
0.761 |
|
| 2018 |
Gryn'ova G, Corminboeuf C. Noncovalent Molecular Electronics. The Journal of Physical Chemistry Letters. 9: 2298-2304. PMID 29665675 DOI: 10.1021/Acs.Jpclett.8B00980 |
0.391 |
|
| 2018 |
Vannay L, Meyer B, Petraglia R, Sforazzini G, Ceriotti M, Corminboeuf C. Analyzing Fluxional Molecules using DORI. Journal of Chemical Theory and Computation. PMID 29570294 DOI: 10.1021/Acs.Jctc.7B01176 |
0.366 |
|
| 2018 |
Fabrizio A, Corminboeuf C. How do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches? The Journal of Physical Chemistry Letters. 9: 464-470. PMID 29320636 DOI: 10.1021/Acs.Jpclett.7B03316 |
0.413 |
|
| 2018 |
Lin K, Prlj A, Corminboeuf C. How does alkyl chain length modify the properties of triphenylamine-based hole transport materials? Journal of Materials Chemistry C. 6: 960-965. DOI: 10.1039/C7Tc05318E |
0.68 |
|
| 2018 |
Sawatlon B, Wodrich MD, Corminboeuf C. Unraveling Metal/Pincer Ligand Effects in the Catalytic Hydrogenation of Carbon Dioxide to Formate Organometallics. 37: 4568-4575. DOI: 10.1021/Acs.Organomet.8B00490 |
0.305 |
|
| 2018 |
Busch M, Fabrizio A, Luber S, Hutter J, Corminboeuf C. Exploring the Limitation of Molecular Water Oxidation Catalysts The Journal of Physical Chemistry C. 122: 12404-12412. DOI: 10.1021/Acs.Jpcc.8B03935 |
0.303 |
|
| 2018 |
Wodrich MD, Sawatlon B, Busch M, Corminboeuf C. On the Generality of Molecular Volcano Plots Chemcatchem. 10: 1586-1591. DOI: 10.1002/Cctc.201701709 |
0.323 |
|
| 2017 |
Peterhans L, Alloa E, Sheima Y, Vannay L, Leclerc M, Corminboeuf C, Hayes SC, Banerji N. Salt-induced thermochromism of a conjugated polyelectrolyte. Physical Chemistry Chemical Physics : Pccp. PMID 29057414 DOI: 10.1039/C7Cp02734F |
0.326 |
|
| 2017 |
Gryn'ova G, Ollitrault PJ, Corminboeuf C. Guidelines and diagnostics for charge carrier tuning in thiophene-based wires. Physical Chemistry Chemical Physics : Pccp. 19: 23254-23259. PMID 28825751 DOI: 10.1039/C7Cp04295G |
0.701 |
|
| 2017 |
Maciejewski J, Sobczuk A, Claveau A, Nicolai A, Petraglia R, Cervini L, Baudat E, Miéville P, Fazzi D, Corminboeuf C, Sforazzini G. Photochromic Torsional Switch (PTS): a light-driven actuator for the dynamic tuning of π-conjugation extension. Chemical Science. 8: 361-365. PMID 28451180 DOI: 10.1039/C6Sc03196J |
0.369 |
|
| 2017 |
Li Y, Gryn'ova G, Saenz F, Jeanbourquin X, Sivula K, Corminboeuf C, Waser J. Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole Transport Properties. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28407451 DOI: 10.1002/Chem.201701139 |
0.71 |
|
| 2017 |
Pastorczak E, Corminboeuf C. Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions. The Journal of Chemical Physics. 146: 120901. PMID 28388098 DOI: 10.1063/1.4978951 |
0.345 |
|
| 2017 |
Novak J, Prlj A, Basarić N, Corminboeuf C, Došlić N. Photochemistry of 1- and 2-Naphthols and Their Water Clusters: The Role of ππ*(L ) Mediated Hydrogen Transfer to Carbon Atoms. Chemistry (Weinheim An Der Bergstrasse, Germany). 23: 8244-8251. PMID 28370457 DOI: 10.1002/Chem.201700691 |
0.753 |
|
| 2017 |
Li JH, Gryn'ova G, Prlj A, Corminboeuf C. Enhancing the power conversion efficiency of dye-sensitized solar cells via molecular plasmon-like excitations. Chemical Communications (Cambridge, England). PMID 28120983 DOI: 10.1039/C6Cc09697B |
0.772 |
|
| 2017 |
Gryn’ova G, Nicolaï A, Prlj A, Ollitrault P, Andrienko D, Corminboeuf C. Charge transport in highly ordered organic nanofibrils: lessons from modelling Journal of Materials Chemistry C. 5: 350-361. DOI: 10.1039/C6Tc04463H |
0.312 |
|
| 2017 |
Lin K, Prlj A, Corminboeuf C. A Rising Star: Truxene as a Promising Hole Transport Material in Perovskite Solar Cells The Journal of Physical Chemistry C. 121: 21729-21739. DOI: 10.1021/Acs.Jpcc.7B07355 |
0.693 |
|
| 2017 |
Prlj A, Vannay L, Corminboeuf C. Fluorescence Quenching in BODIPY Dyes: The Role of Intramolecular Interactions and Charge Transfer Helvetica Chimica Acta. 100: e1700093. DOI: 10.1002/Hlca.201700093 |
0.339 |
|
| 2016 |
Gryn'ova G, Corminboeuf C. Implications of Charge Penetration for Heteroatom-Containing Organic Semiconductors. The Journal of Physical Chemistry Letters. 7: 5198-5204. PMID 27973870 DOI: 10.1021/Acs.Jpclett.6B02585 |
0.713 |
|
| 2016 |
Vannay L, Brémond E, de Silva P, Corminboeuf C. Visualizing and Quantifying Interactions in the Excited State. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 18442-18449. PMID 27943505 DOI: 10.1002/Chem.201603914 |
0.356 |
|
| 2016 |
Eymann LY, Tskhovrebov AG, Sienkiewicz A, Bila JL, Živković I, Rønnow HM, Wodrich MD, Vannay L, Corminboeuf C, Pattison P, Solari E, Scopelliti R, Severin K. Neutral Aminyl Radicals Derived from Azoimidazolium Dyes. Journal of the American Chemical Society. 138: 15126-15129. PMID 27933881 DOI: 10.1021/Jacs.6B09124 |
0.351 |
|
| 2016 |
Prlj A, Fabrizio A, Corminboeuf C. Rationalizing fluorescence quenching in meso-BODIPY dyes. Physical Chemistry Chemical Physics : Pccp. 18: 32668-32672. PMID 27892579 DOI: 10.1039/C6Cp06799A |
0.752 |
|
| 2016 |
Prlj A, Sandoval-Salinas ME, Casanova D, Jacquemin D, Corminboeuf C. Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods. Journal of Chemical Theory and Computation. 12: 2652-60. PMID 27144975 DOI: 10.1021/Acs.Jctc.6B00245 |
0.763 |
|
| 2016 |
Prlj A, Došlić N, Corminboeuf C. How does tetraphenylethylene relax from its excited states? Physical Chemistry Chemical Physics : Pccp. 18: 11606-9. PMID 26395765 DOI: 10.1039/C5Cp04546K |
0.741 |
|
| 2015 |
Gryn'ova G, Coote ML, Corminboeuf C. Theory and practice of uncommon molecular electronic configurations. Wiley Interdisciplinary Reviews. Computational Molecular Science. 5: 440-459. PMID 27774112 DOI: 10.1002/Wcms.1233 |
0.758 |
|
| 2015 |
Pastorczak E, Prlj A, Gonthier JF, Corminboeuf C. Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction. The Journal of Chemical Physics. 143: 224107. PMID 26671358 DOI: 10.1063/1.4936830 |
0.755 |
|
| 2015 |
Nicolaï A, Liu H, Petraglia R, Corminboeuf C. Exploiting Dispersion-Driven Aggregators as a Route to New One-Dimensional Organic Nanowires. The Journal of Physical Chemistry Letters. 6: 4422-8. PMID 26495880 DOI: 10.1021/Acs.Jpclett.5B01700 |
0.349 |
|
| 2015 |
de Silva P, Corminboeuf C. Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob's ladder. The Journal of Chemical Physics. 143: 111105. PMID 26395680 DOI: 10.1063/1.4931628 |
0.337 |
|
| 2015 |
Prlj A, Curchod BF, Fabrizio A, Floryan L, Corminboeuf C. Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds. The Journal of Physical Chemistry Letters. 6: 13-21. PMID 26263085 DOI: 10.1021/Jz5022087 |
0.798 |
|
| 2015 |
Petraglia R, Nicolaï A, Wodrich MD, Ceriotti M, Corminboeuf C. Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry. Journal of Computational Chemistry. PMID 26228927 DOI: 10.1002/Jcc.24025 |
0.365 |
|
| 2015 |
Prlj A, Curchod BF, Corminboeuf C. Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems. Physical Chemistry Chemical Physics : Pccp. 17: 14719-30. PMID 25975584 DOI: 10.1039/C5Cp01429H |
0.792 |
|
| 2015 |
de Silva P, Corminboeuf C. Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error. The Journal of Chemical Physics. 142: 074112. PMID 25702007 DOI: 10.1063/1.4908148 |
0.303 |
|
| 2015 |
Murray KA, Wodrich MD, Hu X, Corminboeuf C. Toward functional type III [Fe]-hydrogenase biomimics for H2 activation: insights from computation. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 3987-96. PMID 25649221 DOI: 10.1002/Chem.201405619 |
0.331 |
|
| 2015 |
Prlj A, Curchod BFE, Fabrizio A, Floryan L, Corminboeuf C. Qualitatively incorrect features in the TDDFT spectrum of thiophene-based compounds Journal of Physical Chemistry Letters. 6: 13-21. DOI: 10.1021/jz5022087 |
0.301 |
|
| 2015 |
Petraglia R, Steinmann SN, Corminboeuf C. A fast charge-Dependent atom-pairwise dispersion correction for DFTB3 International Journal of Quantum Chemistry. 115: 1265-1272. DOI: 10.1002/Qua.24887 |
0.395 |
|
| 2014 |
Liu H, Brémond É, Prlj A, Gonthier JF, Corminboeuf C. Adjusting the Local Arrangement of π-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer. The Journal of Physical Chemistry Letters. 5: 2320-4. PMID 26279553 DOI: 10.1021/Jz501078S |
0.757 |
|
| 2014 |
Corminboeuf C. Quantifying intra- and intermolecular phenomena: challenging yet exciting territory for quantum chemistry. Chimia. 68: 512-5. PMID 25437392 DOI: 10.2533/Chimia.2014.512 |
0.365 |
|
| 2014 |
Wodrich MD, Ye B, Gonthier JF, Corminboeuf C, Cramer N. Ligand-controlled regiodivergent pathways of rhodium(III)-catalyzed dihydroisoquinolone synthesis: experimental and computational studies of different cyclopentadienyl ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 15409-18. PMID 25283798 DOI: 10.1002/Chem.201404515 |
0.302 |
|
| 2014 |
de Silva P, Corminboeuf C. Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap. Journal of Chemical Theory and Computation. 10: 3745-3756. PMID 25221443 DOI: 10.1021/Ct500490B |
0.342 |
|
| 2014 |
Gonthier JF, Corminboeuf C. Quantification and analysis of intramolecular interactions. Chimia. 68: 221-6. PMID 24983602 DOI: 10.2533/Chimia.2014.221 |
0.318 |
|
| 2014 |
Brémond É, Golubev N, Steinmann SN, Corminboeuf C. How important is self-consistency for the dDsC density dependent dispersion correction? The Journal of Chemical Physics. 140: 18A516. PMID 24832324 DOI: 10.1063/1.4867195 |
0.378 |
|
| 2014 |
Corminboeuf C. Minimizing density functional failures for non-covalent interactions beyond van der Waals complexes. Accounts of Chemical Research. 47: 3217-24. PMID 24655016 DOI: 10.1021/Ar400303A |
0.395 |
|
| 2014 |
Wodrich MD, Zhurov KO, Corminboeuf C, Tsybin YO. On the viability of heterolytic peptide N-C(α) bond cleavage in electron capture and transfer dissociation mass spectrometry. The Journal of Physical Chemistry. B. 118: 2985-92. PMID 24559292 DOI: 10.1021/Jp500512A |
0.347 |
|
| 2014 |
Zhurov KO, Wodrich MD, Corminboeuf C, Tsybin YO. Ping-pong protons: how hydrogen-bonding networks facilitate heterolytic bond cleavage in peptide radical cations. The Journal of Physical Chemistry. B. 118: 2628-37. PMID 24555737 DOI: 10.1021/Jp412123H |
0.337 |
|
| 2014 |
Chen Z, Corminboeuf C, Mo Y. Direct evaluation of the hyperconjugative interactions in 1,1,1-trihaloethane (CH3CX3, X = F, Cl, and Br). The Journal of Physical Chemistry. A. 118: 5743-7. PMID 24041308 DOI: 10.1021/Jp403587S |
0.351 |
|
| 2014 |
Gonthier JF, Corminboeuf C. Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory Journal of Chemical Physics. 140: 154107. DOI: 10.1063/1.4871116 |
0.353 |
|
| 2013 |
Petraglia R, Corminboeuf C. A Caveat on SCC-DFTB and Noncovalent Interactions Involving Sulfur Atoms. Journal of Chemical Theory and Computation. 9: 3020-5. PMID 26583983 DOI: 10.1021/Ct4003948 |
0.368 |
|
| 2013 |
Marty R, Szilluweit R, Sánchez-Ferrer A, Bolisetty S, Adamcik J, Mezzenga R, Spitzner EC, Feifer M, Steinmann SN, Corminboeuf C, Frauenrath H. Hierarchically structured microfibers of "single stack" perylene bisimide and quaterthiophene nanowires. Acs Nano. 7: 8498-508. PMID 23952000 DOI: 10.1021/Nn402234T |
0.397 |
|
| 2013 |
Bomble L, Steinmann SN, Perez-Peralta N, Merino G, Corminboeuf C. Bonding analysis of planar hypercoordinate atoms via the generalized BLW-LOL. Journal of Computational Chemistry. 34: 2242-8. PMID 23897739 DOI: 10.1002/Jcc.23383 |
0.322 |
|
| 2012 |
Steinmann SN, Corminboeuf C. Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics. Journal of Chemical Theory and Computation. 8: 4305-16. PMID 26605593 DOI: 10.1021/Ct300657H |
0.4 |
|
| 2012 |
Steinmann SN, Piemontesi C, Delachat A, Corminboeuf C. Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT? Journal of Chemical Theory and Computation. 8: 1629-40. PMID 26593656 DOI: 10.1021/Ct200930X |
0.352 |
|
| 2012 |
Avaltroni F, Steinmann SN, Corminboeuf C. How are small endohedral silicon clusters stabilized? Physical Chemistry Chemical Physics : Pccp. 14: 14842-9. PMID 22968417 DOI: 10.1039/C2Cp42097J |
0.308 |
|
| 2012 |
Chen Z, Wu JI, Corminboeuf C, Bohmann J, Lu X, Hirsch A, Schleyer Pv. Is C60 buckminsterfullerene aromatic? Physical Chemistry Chemical Physics : Pccp. 14: 14886-91. PMID 22948533 DOI: 10.1039/C2Cp42146A |
0.689 |
|
| 2012 |
Wodrich MD, Zhurov KO, Vorobyev A, Ben Hamidane H, Corminboeuf C, Tsybin YO. Heterolytic N-Cα bond cleavage in electron capture and transfer dissociation of peptide cations. The Journal of Physical Chemistry. B. 116: 10807-15. PMID 22889094 DOI: 10.1021/Jp306703F |
0.314 |
|
| 2012 |
Luisier N, Ruggi A, Steinmann SN, Favre L, Gaeng N, Corminboeuf C, Severin K. A ratiometric fluorescence sensor for caffeine. Organic & Biomolecular Chemistry. 10: 7487-90. PMID 22875046 DOI: 10.1039/C2Ob26117K |
0.305 |
|
| 2012 |
Gonthier JF, Steinmann SN, Roch L, Ruggi A, Luisier N, Severin K, Corminboeuf C. π-Depletion as a criterion to predict π-stacking ability. Chemical Communications (Cambridge, England). 48: 9239-41. PMID 22872000 DOI: 10.1039/C2Cc33886F |
0.308 |
|
| 2012 |
Gonthier JF, Steinmann SN, Wodrich MD, Corminboeuf C. Quantification of "fuzzy" chemical concepts: a computational perspective. Chemical Society Reviews. 41: 4671-87. PMID 22660008 DOI: 10.1039/C2Cs35037H |
0.33 |
|
| 2012 |
Wodrich MD, Corminboeuf C, Wheeler SE. Accurate thermochemistry of hydrocarbon radicals via an extended generalized bond separation reaction scheme. The Journal of Physical Chemistry. A. 116: 3436-47. PMID 22385306 DOI: 10.1021/Jp212209Q |
0.316 |
|
| 2012 |
Jana DF, Wodrich MD, Corminboeuf C. Structure-correlation principles connecting ground state properties and reaction barrier heights for the Cope rearrangement of semibullvalenes. The Journal of Organic Chemistry. 77: 2548-52. PMID 22300337 DOI: 10.1021/Jo202606V |
0.341 |
|
| 2012 |
Avaltroni F, Corminboeuf C. Identifying clusters as low-lying mimina--efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels. Journal of Computational Chemistry. 33: 502-8. PMID 22162002 DOI: 10.1002/Jcc.22882 |
0.335 |
|
| 2011 |
Steinmann SN, Corminboeuf C. Comprehensive Benchmarking of a Density-Dependent Dispersion Correction. Journal of Chemical Theory and Computation. 7: 3567-77. PMID 26598255 DOI: 10.1021/Ct200602X |
0.35 |
|
| 2011 |
Corminboeuf C. Computational design of molecular properties: spotlight on accuracy and tuning. Chimia. 65: 638-40. PMID 22026168 DOI: 10.2533/Chimia.2011.638 |
0.401 |
|
| 2011 |
Martinez-Guajardo G, Gómez-Saldoval Z, Jana DF, Calaminici P, Corminboeuf C, Merino G. Can an eight π-electron bare ring be planar? Physical Chemistry Chemical Physics : Pccp. 13: 20615-9. PMID 21904767 DOI: 10.1039/C1Cp22415H |
0.333 |
|
| 2011 |
Olaya AJ, Ge P, Gonthier JF, Pechy P, Corminboeuf C, Girault HH. Four-electron oxygen reduction by tetrathiafulvalene. Journal of the American Chemical Society. 133: 12115-23. PMID 21714519 DOI: 10.1021/Ja203251U |
0.318 |
|
| 2011 |
Steinmann SN, Corminboeuf C. A density dependent dispersion correction. Chimia. 65: 240-4. PMID 21678770 DOI: 10.2533/Chimia.2011.240 |
0.314 |
|
| 2011 |
Steinmann SN, Mo Y, Corminboeuf C. How do electron localization functions describe π-electron delocalization? Physical Chemistry Chemical Physics : Pccp. 13: 20584-92. PMID 21660323 DOI: 10.1039/C1Cp21055F |
0.37 |
|
| 2011 |
Steinmann SN, Corminboeuf C, Wu W, Mo Y. Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods. The Journal of Physical Chemistry. A. 115: 5467-77. PMID 21557586 DOI: 10.1021/Jp202560D |
0.403 |
|
| 2011 |
Steinmann SN, Corminboeuf C. A generalized-gradient approximation exchange hole model for dispersion coefficients. The Journal of Chemical Physics. 134: 044117. PMID 21280697 DOI: 10.1063/1.3545985 |
0.327 |
|
| 2011 |
Steinmann SN, Vogel P, Mo Y, Corminboeuf C. The norbornene mystery revealed. Chemical Communications (Cambridge, England). 47: 227-9. PMID 20577683 DOI: 10.1039/C0Cc00601G |
0.349 |
|
| 2010 |
Steinmann SN, Corminboeuf C. A System-Dependent Density-Based Dispersion Correction. Journal of Chemical Theory and Computation. 6: 1990-2001. PMID 26615928 DOI: 10.1021/Ct1001494 |
0.366 |
|
| 2010 |
Wodrich MD, Gonthier JF, Steinmann SN, Corminboeuf C. How strained are carbomeric-cycloalkanes? The Journal of Physical Chemistry. A. 114: 6705-12. PMID 20486677 DOI: 10.1021/Jp1029322 |
0.302 |
|
| 2010 |
Steinmann SN, Wodrich MD, Corminboeuf C. Overcoming systematic DFT errors for hydrocarbon reaction energies Theoretical Chemistry Accounts. 127: 429-442. DOI: 10.1007/S00214-010-0818-3 |
0.325 |
|
| 2009 |
Steinmann SN, Csonka G, Corminboeuf C. Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory. Journal of Chemical Theory and Computation. 5: 2950-8. PMID 26609976 DOI: 10.1021/Ct9002509 |
0.338 |
|
| 2009 |
Steinmann SN, Jana DF, Wu JI, Schleyer Pv, Mo Y, Corminboeuf C. Direct assessment of electron delocalization using NMR chemical shifts. Angewandte Chemie (International Ed. in English). 48: 9828-33. PMID 19950165 DOI: 10.1002/Anie.200905390 |
0.666 |
|
| 2009 |
Muri D, Corminboeuf C, Carreira EM, Jeannerat D. 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. Magnetic Resonance in Chemistry : Mrc. 47: 909-16. PMID 19591195 DOI: 10.1002/Mrc.2476 |
0.345 |
|
| 2009 |
Wodrich MD, Vargas A, Morgantini P, Merino G, Corminboeuf C. What governs nitrogen configuration in substituted aminophosphines? Journal of Physical Organic Chemistry. 22: 101-109. DOI: 10.1002/Poc.1431 |
0.376 |
|
| 2009 |
De Meijere A, Rauch K, Schrader B, Brackmann F, Pfoh R, Rühl S, Katoh Y, Okamoto Y, Wodrich MD, Corminboeuf C, Schreiner PR. 1,1'-Bi(trishomobarrelenyl) - Synthesis and chiroptic properties European Journal of Organic Chemistry. 1048-1052. DOI: 10.1002/Ejoc.200801111 |
0.458 |
|
| 2008 |
Wodrich MD, Jana DF, Schleyer Pv, Corminboeuf C. Empirical corrections to density functional theory highlight the importance of nonbonded intramolecular interactions in alkanes. The Journal of Physical Chemistry. A. 112: 11495-500. PMID 18925729 DOI: 10.1021/Jp806619Z |
0.587 |
|
| 2008 |
Corminboeuf C, Wodrich MD, King RB, von Ragué Schleyer P. Effects of halogen substitution on the properties of eight- and nine-vertex closo-boranes. Dalton Transactions (Cambridge, England : 2003). 1745-51. PMID 18354772 DOI: 10.1039/B716323A |
0.369 |
|
| 2007 |
Corminboeuf C, Schleyer Pv, Warner P. Are antiaromatic rings stacked face-to-face aromatic? Organic Letters. 9: 3263-6. PMID 17658752 DOI: 10.1021/Ol071183Y |
0.59 |
|
| 2007 |
Wodrich MD, Corminboeuf C, Park SS, Schleyer Pv. Double aromaticity in monocyclic carbon, boron, and borocarbon rings based on magnetic criteria. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 4582-93. PMID 17431868 DOI: 10.1002/Chem.200700154 |
0.534 |
|
| 2007 |
Wodrich MD, Corminboeuf C, Schreiner PR, Fokin AA, von Ragué Schleyer P. How accurate are DFT treatments of organic energies? Organic Letters. 9: 1851-4. PMID 17417862 DOI: 10.1021/Ol070354W |
0.493 |
|
| 2007 |
Ito K, Chen Z, Corminboeuf C, Wannere CS, Zhang XH, Li QS, Schleyer Pv. Myriad planar hexacoordinate carbon molecules inviting synthesis. Journal of the American Chemical Society. 129: 1510-1. PMID 17283990 DOI: 10.1021/Ja067292+ |
0.58 |
|
| 2007 |
Corminboeuf C, King RB, Schleyer Pv. Implications of molecular orbital symmetries and energies for the electron delocalization of inorganic clusters. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 391-8. PMID 17252618 DOI: 10.1002/Cphc.200600547 |
0.618 |
|
| 2007 |
Corminboeuf C, Schleyer Pv, King RB. Aromaticity of tri- and tetranuclear metal-carbonyl clusters based on magnetic criteria. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 978-84. PMID 17031881 DOI: 10.1002/Chem.200601037 |
0.569 |
|
| 2007 |
Bandeira NAG, Corminboeuf C, Calhorda MJ. Can five-membered Te2N2S rings be considered aromatic? Structural Chemistry. 18: 841-847. DOI: 10.1007/S11224-007-9270-Y |
0.386 |
|
| 2006 |
Roy D, Corminboeuf C, Wannere CS, King RB, Schleyer PV. Planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals. Inorganic Chemistry. 45: 8902-6. PMID 17054349 DOI: 10.1021/Ic060802G |
0.778 |
|
| 2006 |
Heine T, Corminboeuf C, Grossmann G, Haeberlen U. Proton magnetic shielding tensors in benzene-from the individual molecule to the crystal. Angewandte Chemie (International Ed. in English). 45: 7292-5. PMID 16986181 DOI: 10.1002/Anie.200601557 |
0.472 |
|
| 2006 |
Wodrich MD, Corminboeuf C, von Ragué Schleyer P. Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals. Organic Letters. 8: 3631-4. PMID 16898778 DOI: 10.1021/Ol061016I |
0.314 |
|
| 2006 |
Fallah-Bagher-Shaidaei H, Wannere CS, Corminboeuf C, Puchta R, Schleyer Pv. Which NICS aromaticity index for planar pi rings is best? Organic Letters. 8: 863-6. PMID 16494460 DOI: 10.1021/Ol0529546 |
0.772 |
|
| 2006 |
Corminboeuf C, Wannere CS, Roy D, King RB, Schleyer PV. Octahedral and tetrahedral coinage metal clusters: is three-dimensional d-orbital aromaticity viable? Inorganic Chemistry. 45: 214-9. PMID 16390058 DOI: 10.1021/Ic051576Y |
0.762 |
|
| 2006 |
Roy D, Corminboeuf C, Wannere CS, King RB, Schleyer PVR. Planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals Inorganic Chemistry. 45: 8902-8906. DOI: 10.1021/ic060802g |
0.614 |
|
| 2006 |
Corminboeuf C, Tran F, Weber J. The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites Journal of Molecular Structure: Theochem. 762: 1-7. DOI: 10.1016/J.Theochem.2005.07.036 |
0.506 |
|
| 2006 |
Corminboeuf C. Scalar relativistic correction to nucleus-independent chemical shifts of coinage-metal compounds : How does the pseudopotential approximation perform? Chemical Physics Letters. 418: 437-441. DOI: 10.1016/J.Cplett.2005.11.023 |
0.332 |
|
| 2006 |
Heine T, Corminboeuf C, Grossmann G, Haeberlen U. Magnetische Abschirmtensoren der Protonen in Benzol – vom Einzelmolekül zum Kristall Angewandte Chemie. 118: 7450-7454. DOI: 10.1002/Ange.200601557 |
0.414 |
|
| 2005 |
Heine T, Corminboeuf C, Seifert G. The magnetic shielding function of molecules and pi-electron delocalization. Chemical Reviews. 105: 3889-910. PMID 16218570 DOI: 10.1021/Cr030082K |
0.585 |
|
| 2005 |
Chen Z, Wannere CS, Corminboeuf C, Puchta R, Schleyer Pv. Nucleus-independent chemical shifts (NICS) as an aromaticity criterion. Chemical Reviews. 105: 3842-88. PMID 16218569 DOI: 10.1021/Cr030088+ |
0.748 |
|
| 2005 |
Schönborn F, Schmitt H, Zimmermann H, Haeberlen U, Corminboeuf C, Grossmann G, Heine T. The proton nuclear magnetic shielding tensors in biphenyl: experiment and theory. Journal of Magnetic Resonance (San Diego, Calif. : 1997). 175: 52-64. PMID 15949748 DOI: 10.1016/J.Jmr.2005.03.010 |
0.517 |
|
| 2005 |
Wannere CS, Corminboeuf C, Wang ZX, Wodrich MD, King RB, Schleyer PV. Evidence for d orbital aromaticity in square planar coinage metal clusters. Journal of the American Chemical Society. 127: 5701-5. PMID 15826211 DOI: 10.1021/Ja042716Q |
0.77 |
|
| 2005 |
Wannere CS, Corminboeuf C, Allen WD, Schaefer HF, Schleyer Pv. Downfield proton chemical shifts are not reliable aromaticity indicators. Organic Letters. 7: 1457-60. PMID 15816726 DOI: 10.1021/ol050118q |
0.76 |
|
| 2005 |
Walters RS, Schleyer PV, Corminboeuf C, Duncan MA. Structural trends in transition metal cation-acetylene complexes revealed through the C-H stretching fundamentals. Journal of the American Chemical Society. 127: 1100-1. PMID 15669839 DOI: 10.1021/Ja043766Y |
0.563 |
|
| 2004 |
Merino G, Méndez-Rojas MA, Beltrán HI, Corminboeuf C, Heine T, Vela A. Theoretical analysis of the smallest carbon cluster containing a planar tetracoordinate carbon. Journal of the American Chemical Society. 126: 16160-9. PMID 15584752 DOI: 10.1021/Ja047848Y |
0.527 |
|
| 2004 |
Alezra V, Bernardinelli G, Corminboeuf C, Frey U, Kündig EP, Merbach AE, Saudan CM, Viton F, Weber J. [CpRu((R)-Binop-F)(H2O)][SbF6], a new fluxional chiral Lewis acid catalyst: synthesis, dynamic nmr, asymmetric catalysis, and theoretical studies. Journal of the American Chemical Society. 126: 4843-53. PMID 15080688 DOI: 10.1021/Ja0374123 |
0.45 |
|
| 2004 |
King RB, Heine T, Corminboeuf C, Schleyer Pv. Antiaromaticity in bare deltahedral silicon clusters satisfying Wade's and Hirsch's rules: an apparent correlation of antiaromaticity with high symmetry. Journal of the American Chemical Society. 126: 430-1. PMID 14719916 DOI: 10.1021/Ja036259+ |
0.612 |
|
| 2004 |
Corminboeuf C, Heine T, Seifert G, Von Ragué Schleyer P, Weber J. Induced magnetic fields in aromatic [n]-annulenes - Interpretation of NICS tensor components Physical Chemistry Chemical Physics. 6: 273-276. DOI: 10.1039/B313383B |
0.671 |
|
| 2003 |
Chen Z, Corminboeuf C, Heine T, Bohmann J, Schleyer Pv. Do all-metal antiaromatic clusters exist? Journal of the American Chemical Society. 125: 13930-1. PMID 14611208 DOI: 10.1021/Ja0361392 |
0.649 |
|
| 2003 |
Corminboeuf C, Heine T, Weber J. The change of aromaticity along a Diels-Alder reaction path. Organic Letters. 5: 1127-30. PMID 12659590 DOI: 10.1021/Ol034203E |
0.596 |
|
| 2003 |
Corminboeuf C, Heine T, Weber J. Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals Physical Chemistry Chemical Physics. 5: 246-251. DOI: 10.1039/B209674A |
0.583 |
|
| 2003 |
Corminboeuf C, Carnal F, Weber J, Chovelon J, Chermette H. Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies Journal of Physical Chemistry A. 107: 10032-10038. DOI: 10.1021/Jp035776B |
0.482 |
|
| 2003 |
Heine T, Ragué Schleyer PV, Corminboeuf C, Seifert G, Reviakine R, Weber J. Analysis of aromatic delocalization: Individual molecular orbital contributions to nucleus-independent chemical shifts Journal of Physical Chemistry A. 107: 6470-6475. DOI: 10.1021/Jp035163Z |
0.699 |
|
| 2002 |
Corminboeuf C, Fowler PW, Heine T. 13C NMR patterns of C36H2x fullerene hydrides Chemical Physics Letters. 361: 405-410. DOI: 10.1016/S0009-2614(02)00986-7 |
0.474 |
|
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