| Year |
Citation |
Score |
| 2023 |
Wen T, Kermarrec M, Dumont E, Gillet N, Greenberg MM. DNA-Histone Cross-Link Formation via Hole Trapping in Nucleosome Core Particles. Journal of the American Chemical Society. 145: 23702-23714. PMID 37856159 DOI: 10.1021/jacs.3c08135 |
0.316 |
|
| 2023 |
Monari A, Burger A, Dumont E. Rationalizing the environment-dependent photophysical behavior of a DNA luminescent probe by classical and non-adiabatic molecular dynamics simulations. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 37166569 DOI: 10.1007/s43630-023-00431-3 |
0.582 |
|
| 2023 |
Bignon E, Grandemange S, Dumont E, Monari A. How SARS-CoV-2 Alters the Regulation of Gene Expression in Infected Cells. The Journal of Physical Chemistry Letters. 14: 3199-3207. PMID 36971439 DOI: 10.1021/acs.jpclett.3c00582 |
0.494 |
|
| 2023 |
Bignon E, Dumont E, Monari A. Molecular Basis of the pH-Controlled Maturation of the Tick-Borne Encephalitis Flavivirus. The Journal of Physical Chemistry Letters. 1977-1982. PMID 36790164 DOI: 10.1021/acs.jpclett.2c03551 |
0.46 |
|
| 2022 |
Morere J, Hognon C, Miclot T, Jiang T, Dumont E, Barone G, Monari A, Bignon E. How Fragile We Are: Influence of Stimulator of Interferon Genes (STING) Variants on Pathogen Recognition and Immune Response Efficiency. Journal of Chemical Information and Modeling. PMID 35675714 DOI: 10.1021/acs.jcim.2c00315 |
0.488 |
|
| 2021 |
Ravanat JL, Dumont E. Reactivity of Singlet Oxygen with DNA, an Update. Photochemistry and Photobiology. PMID 34931317 DOI: 10.1111/php.13581 |
0.312 |
|
| 2021 |
Jiang T, Monari A, Dumont E, Bignon E. Molecular Mechanisms Associated with Clustered Lesion-Induced Impairment of 8-oxoG Recognition by the Human Glycosylase OGG1. Molecules (Basel, Switzerland). 26. PMID 34770874 DOI: 10.3390/molecules26216465 |
0.562 |
|
| 2021 |
Allahkaram L, Monari A, Dumont E. The Behavior of Triplet Thymine in a Model B-DNA Strand. Energetics and Spin Density Localization Revealed by ab initio Molecular Dynamics Simulations. Photochemistry and Photobiology. PMID 34699615 DOI: 10.1111/php.13549 |
0.603 |
|
| 2021 |
Bignon E, Gillet N, Jiang T, Morell C, Dumont E. A Dynamic View of the Interaction of Histone Tails with Clustered Abasic Sites in a Nucleosome Core Particle. The Journal of Physical Chemistry Letters. 6014-6019. PMID 34165307 DOI: 10.1021/acs.jpclett.1c01058 |
0.312 |
|
| 2021 |
Bignon E, Gillet N, Chan CH, Jiang T, Monari A, Dumont E. Recognition of a tandem lesion by DNA bacterial formamidopyrimidine glycosylases explored combining molecular dynamics and machine learning. Computational and Structural Biotechnology Journal. 19: 2861-2869. PMID 34093997 DOI: 10.1016/j.csbj.2021.04.055 |
0.587 |
|
| 2021 |
Gillet N, Bartocci A, Dumont E. Assessing the sequence dependence of pyrimidine-pyrimidone (6-4) photoproduct in a duplex double-stranded DNA: A pitfall for microsecond range simulation. The Journal of Chemical Physics. 154: 135103. PMID 33832258 DOI: 10.1063/5.0041332 |
0.346 |
|
| 2020 |
Bignon E, Claerbout VEP, Jiang T, Morell C, Gillet N, Dumont E. Nucleosomal embedding reshapes the dynamics of abasic sites. Scientific Reports. 10: 17314. PMID 33057206 DOI: 10.1038/s41598-020-73997-y |
0.347 |
|
| 2020 |
Matoušková E, Bignon E, Claerbout VEP, Dršata T, Gillet N, Monari A, Dumont E, Lankaš F. Impact of the Nucleosome Histone Core on the Structure and Dynamics of DNA-Containing Pyrimidine-Pyrimidone (6-4) Photoproduct. Journal of Chemical Theory and Computation. PMID 32810397 DOI: 10.1021/Acs.Jctc.0C00593 |
0.624 |
|
| 2020 |
Poignant F, Charfi H, Chan C, Dumont E, Loffreda D, Testa É, Gervais B, Beuve M. Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part I: Global primary chemical boost Radiation Physics and Chemistry. 172: 108790. DOI: 10.1016/J.Radphyschem.2020.108790 |
0.314 |
|
| 2019 |
Chan CH, Monari A, Ravanat JL, Dumont E. Probing interaction of a trilysine peptide with DNA underlying formation of guanine-lysine cross-links: insights from molecular dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 31624816 DOI: 10.1039/C9Cp04708E |
0.647 |
|
| 2019 |
Chevallier F, Guillier K, Dorcet V, Caytan E, Mongin F, Dumont É. A Halogen-Bond Donor Catalyst for Templated Macrocyclization. Angewandte Chemie (International Ed. in English). PMID 31393659 DOI: 10.1002/Anie.201908317 |
0.301 |
|
| 2019 |
Jeamet E, Septavaux J, Héloin A, Donnier-Maréchal M, Dumartin M, Ourri B, Mandal P, Huc I, Bignon E, Dumont E, Morell C, Francoia JP, Perret F, Vial L, Leclaire J. Wetting the lock and key enthalpically favours polyelectrolyte binding. Chemical Science. 10: 277-283. PMID 30746081 DOI: 10.1039/C8Sc02966K |
0.313 |
|
| 2019 |
Chowdhury S, Nassar Y, Guy L, Frath D, Chevallier F, Dumont E, Ramos AP, Demets GJ, Bucher C. Photo/redox-responsive 2D-Supramolecular assembly involving Cucurbit[8]uril and a star-shaped porphyrin tecton Electrochimica Acta. 316: 79-92. DOI: 10.1016/J.Electacta.2019.05.077 |
0.302 |
|
| 2018 |
Francés-Monerris A, Gattuso H, Roca-Sanjuán D, Tuñón I, Marazzi M, Dumont E, Monari A. Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA. Chemical Science. 9: 7902-7911. PMID 30450180 DOI: 10.1039/C8Sc03252A |
0.63 |
|
| 2018 |
Kahlfuss C, Grüber R, Dumont E, Royal G, Chevallier F, Saint-Aman E, Bucher C. Dynamic Molecular Metamorphism involving Palladium-Assisted Dimerization of π-Cation Radicals. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30428127 DOI: 10.1002/Chem.201805017 |
0.315 |
|
| 2018 |
Segarra-Martí J, Zvereva EE, Marazzi M, Brazard J, Dumont E, Assfeld X, Haacke S, Garavelli M, Monari A, Léonard J, Rivalta I. Resolving the singlet excited states manifold of benzophenone by first-principles simulations and ultrafast spectroscopy. Journal of Chemical Theory and Computation. PMID 29614854 DOI: 10.1021/Acs.Jctc.7B01208 |
0.576 |
|
| 2018 |
Zvereva E, Segarra-Martí J, Marazzi M, Brazard J, Nenov A, Weingart O, Léonard J, Garavelli M, Rivalta I, Dumont E, Assfeld X, Haacke S, Monari A. The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 29383356 DOI: 10.1039/C7Pp00439G |
0.59 |
|
| 2018 |
Zhang H, Gattuso H, Dumont E, Cai W, Monari A, Chipot C, Dehez F. Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA. Molecules (Basel, Switzerland). 23. PMID 29370096 DOI: 10.3390/Molecules23020228 |
0.649 |
|
| 2018 |
Grüber R, Aranda J, Bellili A, Tuñón I, Dumont E. Free energy profiles for two ubiquitous damaging agents: methylation and hydroxylation of guanine in B-DNA. Physical Chemistry Chemical Physics : Pccp. 19: 14695-14701. PMID 28537602 DOI: 10.1039/C6Cp07966K |
0.449 |
|
| 2017 |
Bignon E, Marazzi M, Besancenot V, Gattuso H, Drouot G, Morell C, Eriksson LA, Grandemange S, Dumont E, Monari A. Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process. Scientific Reports. 7: 8885. PMID 28827702 DOI: 10.1038/S41598-017-09406-8 |
0.569 |
|
| 2017 |
Bignon E, Chan CH, Morell C, Monari A, Ravanat JL, Dumont E. Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28815856 DOI: 10.1002/Chem.201702065 |
0.639 |
|
| 2017 |
Dehez F, Gattuso H, Bignon E, Morell C, Dumont E, Monari A. Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates. Nucleic Acids Research. PMID 28334906 DOI: 10.1093/Nar/Gkx148 |
0.612 |
|
| 2016 |
Bignon E, Dršata T, Morell C, Lankaš F, Dumont E. Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics. Nucleic Acids Research. PMID 27986856 DOI: 10.1093/Nar/Gkw1253 |
0.483 |
|
| 2016 |
Gattuso H, Dumont E, Chipot C, Monari A, Dehez F. Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations. Physical Chemistry Chemical Physics : Pccp. PMID 27892573 DOI: 10.1039/C6Cp06078A |
0.619 |
|
| 2016 |
Terzidis MA, Prisecaru A, Molphy Z, Barron N, Randazzo A, Dumont E, Krokidis MG, Kellett A, Chatgilialoglu C. Radical-induced purine lesion formation is dependent on DNA helical topology. Free Radical Research. 1-28. PMID 27733084 DOI: 10.1080/10715762.2016.1244820 |
0.39 |
|
| 2016 |
Gattuso H, Durand E, Bignon E, Morell C, Georgakilas AG, Dumont E, Chipot C, Dehez F, Monari A. Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity. The Journal of Physical Chemistry Letters. PMID 27612215 DOI: 10.1021/Acs.Jpclett.6B01692 |
0.621 |
|
| 2016 |
Bignon E, Gattuso H, Morell C, Dehez F, Georgakilas AG, Monari A, Dumont E. Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion. Nucleic Acids Research. PMID 27587587 DOI: 10.1093/Nar/Gkw773 |
0.612 |
|
| 2016 |
Dumont E, Grüber R, Bignon E, Morell C, Aranda J, Ravanat JL, Tuñón I. Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27440482 DOI: 10.1002/Chem.201601287 |
0.442 |
|
| 2016 |
Gattuso H, Dumont E, Marazzi M, Monari A. Two-photon-absorption DNA sensitization via solvated electron production: unraveling photochemical pathways by molecular modeling and simulation. Physical Chemistry Chemical Physics : Pccp. PMID 27345613 DOI: 10.1039/C6Cp02592G |
0.636 |
|
| 2016 |
Marazzi M, Wibowo M, Gattuso H, Dumont E, Roca-Sanjuán D, Monari A. Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization. Physical Chemistry Chemical Physics : Pccp. PMID 26911193 DOI: 10.1039/C5Cp07938A |
0.652 |
|
| 2015 |
Dumont E, Grüber R, Bignon E, Morell C, Moreau Y, Monari A, Ravanat JL. Probing the reactivity of singlet oxygen with purines. Nucleic Acids Research. PMID 26656495 DOI: 10.1093/Nar/Gkv1364 |
0.607 |
|
| 2015 |
Monari A, Dumont E, Chatgilialoglu C. Editorial: Radiation-induced and oxidative DNA damages. Frontiers in Chemistry. 3: 54. PMID 26380254 DOI: 10.3389/Fchem.2015.00054 |
0.594 |
|
| 2015 |
Dumont E, Wibowo M, Roca-Sanjuán D, Garavelli M, Assfeld X, Monari A. Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level. The Journal of Physical Chemistry Letters. 6: 576-80. PMID 26262469 DOI: 10.1021/Jz502562D |
0.631 |
|
| 2015 |
Dumont E, Monari A. Understanding DNA under oxidative stress and sensitization: the role of molecular modeling. Frontiers in Chemistry. 3: 43. PMID 26236706 DOI: 10.3389/Fchem.2015.00043 |
0.655 |
|
| 2015 |
Bignon E, Gattuso H, Morell C, Dumont E, Monari A. DNA Photosensitization by an "Insider": Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 11509-16. PMID 26133111 DOI: 10.1002/Chem.201501212 |
0.65 |
|
| 2015 |
Drink E, Dugourd P, Dumont E, Aronssohn N, Antoine R, Loison C. Optical properties of prodigiosin and obatoclax: action spectroscopy and theoretical calculations. Physical Chemistry Chemical Physics : Pccp. PMID 26120608 DOI: 10.1039/C5Cp01498K |
0.345 |
|
| 2015 |
Nenov A, Giussani A, Fingerhut BP, Rivalta I, Dumont E, Mukamel S, Garavelli M. Spectral lineshapes in nonlinear electronic spectroscopy. Physical Chemistry Chemical Physics : Pccp. PMID 26084213 DOI: 10.1039/C5Cp01167A |
0.333 |
|
| 2015 |
Conti I, Nenov A, Höfinger S, Flavio Altavilla S, Rivalta I, Dumont E, Orlandi G, Garavelli M. Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back. Physical Chemistry Chemical Physics : Pccp. 17: 7291-302. PMID 25695904 DOI: 10.1039/C4Cp05546B |
0.351 |
|
| 2015 |
Nenov A, Segarra-Martí J, Giussani A, Conti I, Rivalta I, Dumont E, Jaiswal VK, Altavilla SF, Mukamel S, Garavelli M. Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations. Faraday Discussions. 177: 345-62. PMID 25607949 DOI: 10.1039/C4Fd00175C |
0.393 |
|
| 2015 |
Dumont E, Dršata T, Guerra CF, Lankaš F. Insights into the structure of intrastrand cross-link DNA lesion-containing oligonucleotides: G[8-5m]T and G[8-5]C from molecular dynamics simulations. Biochemistry. 54: 1259-67. PMID 25600505 DOI: 10.1021/Bi501157V |
0.401 |
|
| 2015 |
Dumont É, Monari A. Interaction of palmatine with DNA: an environmentally controlled phototherapy drug. The Journal of Physical Chemistry. B. 119: 410-9. PMID 25526561 DOI: 10.1021/Jp5088515 |
0.651 |
|
| 2015 |
Huix-Rotllant M, Dumont E, Ferré N, Monari A. Photophysics of acetophenone interacting with DNA: why the road to photosensitization is open. Photochemistry and Photobiology. 91: 323-30. PMID 25412588 DOI: 10.1111/Php.12395 |
0.663 |
|
| 2015 |
Dumont E, Wibowo M, Roca-Sanjuán D, Garavelli M, Assfeld X, Monari A. Resolving the benzophenone DNA-photosensitization mechanism at QM/MM level Journal of Physical Chemistry Letters. 6: 576-580. DOI: 10.1021/jz502562d |
0.561 |
|
| 2015 |
Grüber R, Dumont É. DFT investigation of the formation of linear aminols as the first step toward the induction of oxidatively generated interstrand cross-link DNA lesions Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1631-9 |
0.449 |
|
| 2015 |
Bignon E, Gattuso H, Morell C, Dumont E, Monari A. DNA Photosensitization by an "Insider": Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside Chemistry - a European Journal. DOI: 10.1002/chem.201501212 |
0.541 |
|
| 2014 |
Grüber R, Monari A, Dumont E. Stability of the guanine endoperoxide intermediate: a computational challenge for density functional theory. The Journal of Physical Chemistry. A. 118: 11612-9. PMID 25405868 DOI: 10.1021/Jp508330R |
0.6 |
|
| 2014 |
Garrec J, Dumont E. Are dinucleoside monophosphates relevant models for the study of DNA intrastrand cross-link lesions? The example of g[8-5m]T. Chemical Research in Toxicology. 27: 1133-41. PMID 24911289 DOI: 10.1021/Tx4004616 |
0.422 |
|
| 2013 |
Cerón-Carrasco JP, Jacquemin D, Dumont E. Impact of DNA environment on the intrastrand cross-link lesions: hydrogen atom release as the last step of formation of G[8-5m]T. The Journal of Physical Chemistry. B. 117: 16397-404. PMID 24313734 DOI: 10.1021/Jp408947U |
0.449 |
|
| 2013 |
Patel C, Dršata T, Lankaš F, Dumont E. Structure, dynamics, and interactions of a C4'-oxidized abasic site in DNA: a concomitant strand scission reverses affinities. Biochemistry. 52: 8115-25. PMID 24131173 DOI: 10.1021/Bi401268Q |
0.39 |
|
| 2013 |
Dupont C, Patel C, Ravanat JL, Dumont E. Addressing the competitive formation of tandem DNA lesions by a nucleobase peroxyl radical: a DFT-D screening. Organic & Biomolecular Chemistry. 11: 3038-45. PMID 23532200 DOI: 10.1039/C3Ob40280K |
0.413 |
|
| 2013 |
Patel C, Garrec J, Dupont C, Dumont E. What singles out the G[8-5]C intrastrand DNA cross-link? Mechanistic and structural insights from quantum mechanics/molecular mechanics simulations. Biochemistry. 52: 425-31. PMID 23256602 DOI: 10.1021/Bi301198H |
0.412 |
|
| 2013 |
Dumont E, Monari A. Benzophenone and DNA: Evidence for a double insertion mode and its spectral signature Journal of Physical Chemistry Letters. 4: 4119-4124. DOI: 10.1021/Jz4021475 |
0.627 |
|
| 2013 |
Dumont E, Ferré N, Monari A. Towards an accurate treatment of σ* ← σ transitions: Moving onto N6 •- Chemical Physics Letters. 580: 14-20. DOI: 10.1016/J.Cplett.2013.06.044 |
0.574 |
|
| 2012 |
Dupont C, Dumont É, Jacquemin D. Superior performance of range-separated hybrid functionals for describing σ* ← σ UV-vis signatures of three-electron two-center anions. The Journal of Physical Chemistry. A. 116: 3237-46. PMID 22376324 DOI: 10.1021/Jp211875R |
0.335 |
|
| 2012 |
Garrec J, Patel C, Rothlisberger U, Dumont E. Insights into intrastrand cross-link lesions of DNA from QM/MM molecular dynamics simulations. Journal of the American Chemical Society. 134: 2111-9. PMID 22200321 DOI: 10.1021/Ja2084042 |
0.474 |
|
| 2012 |
Dumont E. One-electron addition on short-loop selenylsulfide and diselenide-linked biomolecules: From diethyldichalcogens to Grx3-like selenopeptides International Journal of Quantum Chemistry. 112: 2018-2029. DOI: 10.1002/Qua.23233 |
0.335 |
|
| 2011 |
Dupont C, Patel C, Dumont E. Improved DFT description of intrastrand cross-link formation by inclusion of London dispersion corrections. The Journal of Physical Chemistry. B. 115: 15138-44. PMID 22049920 DOI: 10.1021/Jp209074Q |
0.414 |
|
| 2011 |
Dumont E, Michel C, Sautet P. Unraveling gold(I)-specific action towards peptidic disulfide cleavage: a DFT investigation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 2596-2603. PMID 22043500 DOI: 10.1002/Cphc.201100336 |
0.311 |
|
| 2011 |
Dumont E, Ferré N. Geometrical embedding governs a dramatic variation of electron paramagnetic resonance hyperfine coupling constants of disulfide radical anions. The Journal of Physical Chemistry. B. 115: 6776-83. PMID 21542581 DOI: 10.1021/Jp2021566 |
0.322 |
|
| 2011 |
Dumont E, Laurent AD, Assfeld X, Jacquemin D. Performances of recently-proposed functionals for describing disulfide radical anions and similar systems Chemical Physics Letters. 501: 245-251. DOI: 10.1016/J.Cplett.2010.11.062 |
0.344 |
|
| 2010 |
Dumont E, Laurent AD, Assfeld X. Intersulfur distance is a key factor in tuning disulfide radical anion vertical UV-visible absorption Journal of Physical Chemistry Letters. 1: 581-586. DOI: 10.1021/Jz900214E |
0.304 |
|
| 2010 |
Dumont E, Loos PF, Laurent AD, Assfeld X. Electronic effects and ring strain influences on the electron uptake by selenium-containing bonds International Journal of Quantum Chemistry. 110: 513-523. DOI: 10.1002/Qua.22072 |
0.315 |
|
| 2009 |
Dumont É, Laurent AD, Loos PF, Assfeld X. Analyzing the Selectivity and Successiveness of a Two-Electron Capture on a Multiply Disulfide-Linked Protein. Journal of Chemical Theory and Computation. 5: 1700-8. PMID 26609860 DOI: 10.1021/Ct900093H |
0.307 |
|
| 2009 |
Dumont E, Chaquin P. Inductive effects on proton affinity of benzene derivatives: analysis using fictitious hydrogen atoms. The Journal of Physical Chemistry. A. 113: 2990-4. PMID 19243120 DOI: 10.1021/Jp806871R |
0.627 |
|
| 2009 |
Geronimo I, Chéron N, Fleurat-Lessard P, Dumont E. How does microhydration impact on structure, spectroscopy and formation of disulfide radical anions? An ab initio investigation on dimethyldisulfide Chemical Physics Letters. 481: 173-179. DOI: 10.1016/J.Cplett.2009.09.079 |
0.34 |
|
| 2009 |
Loos PF, Dumont E, Laurent AD, Assfeld X. Important effects of neighbouring nucleotides on electron induced DNA single-strand breaks Chemical Physics Letters. 475: 120-123. DOI: 10.1016/J.Cplett.2009.05.041 |
0.426 |
|
| 2008 |
Dumont E, Loos PF, Laurent AD, Assfeld X. Huge Disulfide-Linkage'S Electron Capture Variation Induced by α-Helix Orientation. Journal of Chemical Theory and Computation. 4: 1171-3. PMID 26631693 DOI: 10.1021/Ct800161M |
0.31 |
|
| 2008 |
Dumont E, Loos PF, Assfeld X. Factors governing electron capture by small disulfide loops in two-cysteine peptides. The Journal of Physical Chemistry. B. 112: 13661-9. PMID 18837539 DOI: 10.1021/Jp806465E |
0.336 |
|
| 2008 |
Dumont E, Loos PF, Assfeld X. Effect of ring strain on disulfide electron attachment Chemical Physics Letters. 458: 276-280. DOI: 10.1016/J.Cplett.2008.05.010 |
0.315 |
|
| 2007 |
Mobley DL, Dumont E, Chodera JD, Dill KA. Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent. The Journal of Physical Chemistry. B. 111: 2242-54. PMID 17291029 DOI: 10.1021/Jp0667442 |
0.338 |
|
| 2007 |
Dumont E, Chaquin P. Investigation of pure inductive effects on benzene ring by 13C NMR chemical shifts: A theoretical study using fictitious nuclear charges of hydrogen atoms ('H* method') Chemical Physics Letters. 435: 354-357. DOI: 10.1016/J.Cplett.2006.12.084 |
0.619 |
|
| 2006 |
Schriver A, Schriver-Mazzuoli L, Chaquin P, Dumont E. FTIR and ab initio study of the 1/1 complex between water and carbon dioxide in solid nitrogen. The Journal of Physical Chemistry. A. 110: 51-6. PMID 16392839 DOI: 10.1021/jp0581328 |
0.581 |
|
| 2006 |
Dumont E, Chaquin P. Diels-Alder reaction: A theoretical comprehensive study of substituent effects using the 'H* method' Journal of Molecular Structure: Theochem. 758: 161-167. DOI: 10.1016/J.Theochem.2005.10.026 |
0.626 |
|
| 2004 |
Dumont E, Chaquin P. The H* method: Hydrogen atoms with a fictitious nuclear charge. A versatile theoretical tool for study of atom and group properties as substituents: Electronegativity and partition of σ and π contributions Journal of Molecular Structure: Theochem. 680: 99-106. DOI: 10.1016/J.Theochem.2004.05.003 |
0.618 |
|
| 2003 |
Alba-Simionesco C, Dosseh G, Dumont E, Frick B, Geil B, Morineau D, Teboul V, Xia Y. Confinement of molecular liquids: consequences on thermodynamic, static and dynamical properties of benzene and toluene. European Physical Journal E. 12: 19-28. PMID 15007675 DOI: 10.1140/Epje/I2003-10055-1 |
0.308 |
|
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