| Year |
Citation |
Score |
| 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 |
0.535 |
|
| 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 |
0.444 |
|
| 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 |
0.434 |
|
| 2022 |
Ulukan P, Bas EE, Ozek RB, Dal Kaynak C, Monari A, Aviyente V, Catak S. Computational descriptor analysis on excited state behaviours of a series of TADF and non-TADF compounds. Physical Chemistry Chemical Physics : Pccp. 24: 16167-16182. PMID 35748918 DOI: 10.1039/d2cp01323a |
0.302 |
|
| 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 |
0.444 |
|
| 2022 |
Cebrían C, Pastore M, Monari A, Assfeld X, Gros PC, Haacke S. Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar Energy Conversion: Current Status and Open Questions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 35092633 DOI: 10.1002/cphc.202100659 |
0.578 |
|
| 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 |
0.469 |
|
| 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 |
0.571 |
|
| 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 |
0.481 |
|
| 2021 |
Burganov T, Katsyuba S, Monari A, Kalinin A, Sharipova S, Assfeld X. Stimuli-responsive emission of quinoxalinone-based compounds. From experimental findings to theoretical insight by means of multiscale computational spectroscopy approaches Dyes and Pigments. 184: 108797. DOI: 10.1016/J.Dyepig.2020.108797 |
0.611 |
|
| 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 |
0.537 |
|
| 2020 |
Diez-Cabanes V, Prampolini G, Francés-Monerris A, Monari A, Pastore M. Iron's Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex. Molecules (Basel, Switzerland). 25. PMID 32640764 DOI: 10.3390/Molecules25133084 |
0.394 |
|
| 2020 |
Jaiswal VK, Segarra-Martí J, Marazzi M, Zvereva E, Assfeld X, Monari A, Garavelli M, Rivalta I. First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases. Physical Chemistry Chemical Physics : Pccp. PMID 32602504 DOI: 10.1039/D0Cp01823F |
0.644 |
|
| 2020 |
Francés-Monerris A, Hognon C, Douki T, Monari A. Photoinduced DNA Lesions in Dormant Bacteria. The Peculiar Route Leading to Spore Photoproduct Characterized by Multiscale Molecular Dynamics. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32597544 DOI: 10.1002/Chem.202002484 |
0.353 |
|
| 2020 |
Semmeq A, Hasnaoui A, Badawi M, Ouaskit SM, Monari A. DNA Nucleobase Under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32511805 DOI: 10.1002/Chem.202002025 |
0.324 |
|
| 2020 |
Burganov TI, Katsyuba SA, Islamova LN, Fazleeva GM, Sharipova SM, Kalinin AA, Dobrynin AB, Monari A, Assfeld X. Characterization of Conjugation Effects in the Series of Quinoxaline-2-ones by Means of Vibrational Raman Spectroscopy. The Journal of Physical Chemistry. A. PMID 32285672 DOI: 10.1021/Acs.Jpca.0C01838 |
0.603 |
|
| 2020 |
Francés-Monerris A, Lineros-Rosa M, Miranda MA, Lhiaubet-Vallet V, Monari A. Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates. Chemical Communications (Cambridge, England). PMID 32239074 DOI: 10.1039/D0Cc01132K |
0.336 |
|
| 2020 |
Mai S, Menger MFSJ, Marazzi M, Stolba DL, Monari A, González L. Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) (Dmp)(His124)(Trp122)] in azurin: a nonadiabatic dynamics study. Theoretical Chemistry Accounts. 139: 65. PMID 32214889 DOI: 10.1007/S00214-020-2555-6 |
0.399 |
|
| 2020 |
Marazzi M, Francés-Monerris A, Mourer M, Pasc A, Monari A. Trans-to-cis photoisomerization of cyclocurcumin in different environments rationalized by computational photochemistry. Physical Chemistry Chemical Physics : Pccp. PMID 32057038 DOI: 10.1039/C9Cp06565B |
0.392 |
|
| 2020 |
Magra K, Darari M, Domenichini E, Francés-Monerris A, Cebrian C, Beley M, Pastore M, Monari A, Assfeld X, Haacke S, Gros PC. Photophysical Investigation of Iron(II) Complexes Bearing Bidentate Annulated Isomeric Pyridine-NHC Ligands Journal of Physical Chemistry C. 124: 18379-18389. DOI: 10.1021/Acs.Jpcc.0C03638 |
0.596 |
|
| 2019 |
Hognon C, Garaude S, Timmins J, Chipot C, Dehez F, Monari A. Molecular Bases of DNA Packaging in Bacteria Revealed by All-Atom Molecular Dynamics Simulations: The Case of Histone-Like Proteins in . The Journal of Physical Chemistry Letters. 7200-7207. PMID 31693374 DOI: 10.1021/Acs.Jpclett.9B02978 |
0.328 |
|
| 2019 |
Terenzi A, Gattuso H, Spinello A, Keppler BK, Chipot C, Dehez F, Barone G, Monari A. Targeting G-quadruplexes with Organic Dyes: Chelerythrine-DNA Binding Elucidated by Combining Molecular Modeling and Optical Spectroscopy. Antioxidants (Basel, Switzerland). 8. PMID 31658666 DOI: 10.3390/Antiox8100472 |
0.359 |
|
| 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 |
0.567 |
|
| 2019 |
Francés-Monerris A, Tuñón I, Monari A. Hypoxia-Selective Dissociation Mechanism of a Nitroimidazole Nucleoside in a DNA Environment. The Journal of Physical Chemistry Letters. 6750-6754. PMID 31609626 DOI: 10.1021/Acs.Jpclett.9B02760 |
0.352 |
|
| 2019 |
Hognon C, Gebus A, Barone G, Monari A. Human DNA Telomeres in Presence of Oxidative Lesions: The Crucial Role of Electrostatic Interactions on the Stability of Guanine Quadruplexes. Antioxidants (Basel, Switzerland). 8. PMID 31443537 DOI: 10.3390/Antiox8090337 |
0.319 |
|
| 2019 |
Semmeq A, Monari A, Badawi M, Ouaskit S. Ab initio study of the stepwise vs concerted fragmentation pathways in microhydrated thymine radical cations. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31373410 DOI: 10.1002/Chem.201902462 |
0.333 |
|
| 2019 |
Hognon C, Besancenot V, Gruez A, Grandemange S, Monari A. "All in All It's Just Another Brick in the Wall" Cooperative Effects of Cytosine Methylation on DNA Structure and Dynamics. The Journal of Physical Chemistry. B. PMID 31365827 DOI: 10.1021/Acs.Jpcb.9B05835 |
0.307 |
|
| 2019 |
Nazari M, Bösch CD, Rondi A, Francés-Monerris A, Marazzi M, Lognon E, Gazzetto M, Langenegger SM, Häner R, Feurer T, Monari A, Cannizzo A. Ultrafast dynamics in polycyclic aromatic hydrocarbons: the key case of conical intersections at higher excited states and their role in the photophysics of phenanthrene monomer. Physical Chemistry Chemical Physics : Pccp. 21: 16981-16988. PMID 31342018 DOI: 10.1039/C9Cp03147B |
0.381 |
|
| 2019 |
Burganov TI, Monari A, Katsyuba SA, Mamedov VA, Zhukova NA, Assfeld X. 2,3-(Dibenzimidazol-2-Yl)Quinoxalines: Unexpected Dynamical Effect on Steady-State Electronic Absorption Spectra. The Journal of Physical Chemistry. B. PMID 31192599 DOI: 10.1021/Acs.Jpcb.9B00974 |
0.641 |
|
| 2019 |
Darari M, Domenichini E, Francés-Monerris A, Cebrián C, Magra K, Beley M, Pastore M, Monari A, Assfeld X, Haacke S, Gros PC. Iron(ii) complexes with diazinyl-NHC ligands: impact of π-deficiency of the azine core on photophysical properties. Dalton Transactions (Cambridge, England : 2003). PMID 31149683 DOI: 10.1039/C9Dt01731C |
0.603 |
|
| 2019 |
Magra K, Domenichini E, Francés-Monerris A, Cebrián C, Beley M, Darari M, Pastore M, Monari A, Assfeld X, Haacke S, Gros PC. Impact of the fac/ mer Isomerism on the Excited-State Dynamics of Pyridyl-carbene Fe(II) Complexes. Inorganic Chemistry. PMID 30950264 DOI: 10.1021/Acs.Inorgchem.9B00138 |
0.619 |
|
| 2019 |
Semmeq A, Ouaskit S, Monari A, Badawi M. Ionization and fragmentation of uracil upon microhydration. Physical Chemistry Chemical Physics : Pccp. 21: 4810-4821. PMID 30773577 DOI: 10.1039/C8Cp07452F |
0.334 |
|
| 2019 |
Koca B, Hamuryudan E, Catak S, Erdogmus A, Monari A, Aviyente V. Exploring the Photophysics of Polyfluorinated Phthalocyanine Derivatives as Potential Theranostic Agents The Journal of Physical Chemistry C. 123: 24417-24425. DOI: 10.1021/Acs.Jpcc.9B07053 |
0.384 |
|
| 2019 |
Segalina A, Assfeld X, Monari A, Pastore M. Computational Modeling of Exciton Localization in Self-Assembled Perylene Helices: Effects of Thermal Motion and Aggregate Size The Journal of Physical Chemistry C. 123: 6427-6437. DOI: 10.1021/Acs.Jpcc.9B00494 |
0.626 |
|
| 2019 |
Burganov TI, Katsyuba SA, Islamova LN, Fazleeva GM, Sharipova SM, Kalinin AA, Monari A, Assfeld X. To what extent are the photophysical properties of quinoxaline- and quinoxalinone-based chromophores predictable? Dyes and Pigments. 170: 107580. DOI: 10.1016/J.Dyepig.2019.107580 |
0.613 |
|
| 2019 |
Burganov T, Katsyuba S, Zagidullin A, Oshchepkova E, Miluykov V, Monari A, Assfeld X. Theoretical study of the excited state properties of luminescent phospholes Dyes and Pigments. 164: 363-371. DOI: 10.1016/J.Dyepig.2019.01.040 |
0.642 |
|
| 2019 |
Francés-Monerris A, Gros PC, Pastore M, Assfeld X, Monari A. Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2471-9 |
0.651 |
|
| 2019 |
Francés‐Monerris A, Gros PC, Assfeld X, Monari A, Pastore M. Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces Chemphotochem. 3: 666-683. DOI: 10.1002/CPTC.201900100 |
0.518 |
|
| 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 |
0.599 |
|
| 2018 |
Marazzi M, Gattuso H, Fumanal M, Daniel C, Monari A. Charge transfer vs. charge separated triplet excited states of [ReI(dmp)(CO)3(His124)(Trp122)] in water and in modified pseudomonas aeruginosa azurin protein. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30379366 DOI: 10.1002/Chem.201803685 |
0.416 |
|
| 2018 |
Francés-Monerris A, Hognon C, Miranda MA, Lhiaubet-Vallet V, Monari A. Triplet photosensitization mechanism of thymine by an oxidized nucleobase: from a dimeric model to DNA environment. Physical Chemistry Chemical Physics : Pccp. PMID 30298156 DOI: 10.1039/C8Cp04866E |
0.401 |
|
| 2018 |
Zhang H, Fu H, Shao X, Chipot C, Monari A, Dehez F, Cai W. Conformational changes of DNA induced by a trans-azobenzene derivative via non-covalent interactions. Physical Chemistry Chemical Physics : Pccp. PMID 30132482 DOI: 10.1039/C8Cp03836H |
0.351 |
|
| 2018 |
Burganov TI, Katsyuba SA, Sharipova SM, Kalinin AA, Monari A, Assfeld X. Novel quinoxalinone-based push-pull chromophores with highly sensitive emission and absorption properties towards small structural modifications. Physical Chemistry Chemical Physics : Pccp. 20: 21515-21527. PMID 30094432 DOI: 10.1039/C8Cp03780A |
0.635 |
|
| 2018 |
Schnappinger T, Marazzi M, Mai S, Monari A, Gonzalez L, de Vivie-Riedle R. Intersystem crossing as a key component of the non-adiabatic relaxation dynamics of bithiophene and terthiophene. Journal of Chemical Theory and Computation. PMID 30091911 DOI: 10.1021/Acs.Jctc.8B00492 |
0.365 |
|
| 2018 |
Francés-Monerris A, Magra K, Darari M, Cebrián C, Beley M, Domenichini E, Haacke S, Pastore M, Assfeld X, Gros PC, Monari A. Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac/ mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces. Inorganic Chemistry. PMID 30063338 DOI: 10.1021/Acs.Inorgchem.8B01695 |
0.631 |
|
| 2018 |
Daniel C, Fumanal M, Vela S, Gattuso H, Monari A. Absorption Spectroscopy and Photophysics of a Re(I)-dppz probe for DNA-mediated Charge Transport. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29949217 DOI: 10.1002/Chem.201801980 |
0.397 |
|
| 2018 |
Marazzi M, Gattuso H, Monari A, Assfeld X. Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules. Frontiers in Chemistry. 6: 86. PMID 29666792 DOI: 10.3389/Fchem.2018.00086 |
0.64 |
|
| 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 |
0.73 |
|
| 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 |
0.717 |
|
| 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 |
0.563 |
|
| 2018 |
Ayzac V, Raynal M, Isare B, Idé J, Brocorens P, Lazzaroni R, Etienne T, Monari A, Assfeld X, Bouteiller L. Probing halogen-halogen interactions in solution. Physical Chemistry Chemical Physics : Pccp. 19: 32443-32450. PMID 29186230 DOI: 10.1039/C7Cp06996K |
0.565 |
|
| 2018 |
Duchanois T, Liu L, Pastore M, Monari A, Cebrián C, Trolez Y, Darari M, Magra K, Francés-Monerris A, Domenichini E, Beley M, Assfeld X, Haacke S, Gros P. NHC-Based Iron Sensitizers for DSSCs Inorganics. 6: 63. DOI: 10.3390/inorganics6020063 |
0.48 |
|
| 2018 |
Cusinato L, Evangelisti S, Leininger T, Monari A. The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study Advances in Condensed Matter Physics. 2018: 1-14. DOI: 10.1155/2018/9097045 |
0.578 |
|
| 2018 |
Sengul O, Marazzi M, Monari A, Catak S. Photophysical Properties of Novel Two-Photon Absorbing Dyes: Assessing Their Possible Use for Singlet Oxygen Generation The Journal of Physical Chemistry C. 122: 16315-16324. DOI: 10.1021/Acs.Jpcc.8B04824 |
0.329 |
|
| 2018 |
Segalina A, Francés-Monerris A, Pastore M, Leininger T, Evangelisti S, Monari A. Conical intersection properties unraveled by the position spread tensor Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2377-Y |
0.376 |
|
| 2017 |
Mai S, Gattuso H, Fumanal M, Muñoz-Losa A, Monari A, Daniel C, González L. Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects. Physical Chemistry Chemical Physics : Pccp. PMID 28984331 DOI: 10.1039/C7Cp05126C |
0.372 |
|
| 2017 |
Schnappinger T, Kölle P, Marazzi M, Monari A, González L, de Vivie-Riedle R. Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing. Physical Chemistry Chemical Physics : Pccp. PMID 28905947 DOI: 10.1039/C7Cp05061E |
0.372 |
|
| 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 |
0.521 |
|
| 2017 |
Gattuso H, Marazzi M, Dehez F, Monari A. Deciphering the photosensitization mechanisms of hypericin towards biological membranes. Physical Chemistry Chemical Physics : Pccp. PMID 28820528 DOI: 10.1039/C7Cp03723F |
0.363 |
|
| 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 |
0.566 |
|
| 2017 |
Pastore M, Assfeld X, Mosconi E, Monari A, Etienne T. Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory. The Journal of Chemical Physics. 147: 024108. PMID 28711042 DOI: 10.1063/1.4991561 |
0.613 |
|
| 2017 |
Gattuso H, García-Iriepa C, Sampedro D, Monari A, Marazzi M. Simulating the Electronic Circular Dichroism Spectra of Photo-Reversible Peptide Conformations. Journal of Chemical Theory and Computation. PMID 28548847 DOI: 10.1021/Acs.Jctc.7B00163 |
0.306 |
|
| 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 |
0.556 |
|
| 2017 |
Sengul O, Boydas EB, Pastore M, Sharmouk W, Gros PC, Catak S, Monari A. Probing optical properties of thiophene derivatives for two-photon absorption Theoretical Chemistry Accounts. 136. DOI: 10.1007/S00214-017-2094-Y |
0.406 |
|
| 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 |
0.552 |
|
| 2016 |
Pastore M, Duchanois T, Liu L, Monari A, Assfeld X, Haacke S, Gros PC. Interfacial charge separation and photovoltaic efficiency in Fe(ii)-carbene sensitized solar cells. Physical Chemistry Chemical Physics : Pccp. PMID 27711638 DOI: 10.1039/C6Cp05535D |
0.606 |
|
| 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 |
0.543 |
|
| 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 |
0.535 |
|
| 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 |
0.599 |
|
| 2016 |
Gattuso H, Besancenot V, Grandemange S, Marazzi M, Monari A. From non-covalent binding to irreversible DNA lesions: nile blue and nile red as photosensitizing agents. Scientific Reports. 6: 28480. PMID 27329409 DOI: 10.1038/Srep28480 |
0.347 |
|
| 2016 |
Liu L, Duchanois T, Etienne T, Monari A, Beley M, Assfeld X, Haacke S, Gros PC. A new record excited state (3)MLCT lifetime for metalorganic iron(ii) complexes. Physical Chemistry Chemical Physics : Pccp. PMID 27086578 DOI: 10.1039/C6Cp01418F |
0.624 |
|
| 2016 |
Gattuso H, Spinello A, Terenzi A, Assfeld X, Barone G, Monari A. Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy to Unravel Complex Structures. The Journal of Physical Chemistry. B. PMID 26943487 DOI: 10.1021/Acs.Jpcb.6B00634 |
0.635 |
|
| 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 |
0.571 |
|
| 2016 |
Marazzi M, Mai S, Roca-Sanjuán D, Delcey MG, Lindh R, González L, Monari A. Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics. The Journal of Physical Chemistry Letters. 7: 622-6. PMID 26821061 DOI: 10.1021/Acs.Jpclett.5B02792 |
0.326 |
|
| 2016 |
Turan HT, Eken Y, Marazzi M, Pastore M, Aviyente V, Monari A. Assessing One- and Two-Photon Optical Properties of Boron Containing Arenes The Journal of Physical Chemistry C. 120: 17916-17926. DOI: 10.1021/Acs.Jpcc.6B05493 |
0.365 |
|
| 2016 |
Etienne T, Gattuso H, Michaux C, Monari A, Assfeld X, Perpète EA. Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1866-0 |
0.652 |
|
| 2016 |
Marazzi M, Gattuso H, Monari A. Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effects Theoretical Chemistry Accounts. 135: 1-11. DOI: 10.1007/S00214-016-1814-Z |
0.418 |
|
| 2015 |
Gattuso H, Duchanois T, Besancenot V, Barbieux C, Assfeld X, Becuwe P, Gros PC, Grandemange S, Monari A. Interaction of Iron II Complexes with B-DNA. Insights from Molecular Modeling, Spectroscopy, and Cellular Biology. Frontiers in Chemistry. 3: 67. PMID 26734600 DOI: 10.3389/Fchem.2015.00067 |
0.615 |
|
| 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 |
0.555 |
|
| 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 |
0.558 |
|
| 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 |
0.686 |
|
| 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 |
0.563 |
|
| 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 |
0.581 |
|
| 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 |
0.594 |
|
| 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 |
0.589 |
|
| 2015 |
Chilkuri VG, Evangelisti S, Leininger T, Monari A. The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation Advances in Condensed Matter Physics. 2015: 1-14. DOI: 10.1155/2015/475890 |
0.632 |
|
| 2015 |
Sharmoukh W, Attanzio A, Busatto E, Etienne T, Carli S, Monari A, Assfeld X, Beley M, Caramori S, Gros PC. 2,5-Dithienylpyrrole (DTP) as a donor component in DTP-π-A organic sensitizers: Photophysical and photovoltaic properties Rsc Advances. 5: 4041-4050. DOI: 10.1039/C4Ra10342D |
0.57 |
|
| 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 |
0.64 |
|
| 2015 |
Gattuso H, Assfeld X, Monari A. Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1640-8 |
0.653 |
|
| 2015 |
Rivail JL, Monari A, Assfeld X. The non empirical local self consistent field method: Application to quantum mechanics/molecular mechanics (qm/mm) modeling of large biomolecular systems Quantum Modeling of Complex Molecular Systems. 343-365. DOI: 10.1007/978-3-319-21626-3_13 |
0.519 |
|
| 2015 |
Duchanois T, Etienne T, Cebrián C, Liu L, Monari A, Beley M, Assfeld X, Haacke S, Gros PC. An iron-based photosensitizer with extended excited-state lifetime: Photophysical and photovoltaic properties European Journal of Inorganic Chemistry. 2015: 2469-2477. DOI: 10.1002/Ejic.201500142 |
0.627 |
|
| 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 |
0.478 |
|
| 2014 |
Etienne T, Assfeld X, Monari A. New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge. Journal of Chemical Theory and Computation. 10: 3906-14. PMID 26588534 DOI: 10.1021/Ct500400S |
0.627 |
|
| 2014 |
Etienne T, Assfeld X, Monari A. Toward a Quantitative Assessment of Electronic Transitions' Charge-Transfer Character. Journal of Chemical Theory and Computation. 10: 3896-905. PMID 26588533 DOI: 10.1021/Ct5003994 |
0.619 |
|
| 2014 |
Garrec J, Monari A, Assfeld X, Mir LM, Tarek M. Lipid Peroxidation in Membranes: The Peroxyl Radical Does Not "Float". The Journal of Physical Chemistry Letters. 5: 1653-8. PMID 26270361 DOI: 10.1021/Jz500502Q |
0.551 |
|
| 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 |
0.567 |
|
| 2014 |
Véry T, Ambrosek D, Otsuka M, Gourlaouen C, Assfeld X, Monari A, Daniel C. Photophysical properties of ruthenium(II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 12901-9. PMID 25145959 DOI: 10.1002/Chem.201402963 |
0.658 |
|
| 2014 |
Chantzis A, Very T, Despax S, Issenhuth JT, Boeglin A, Hébraud P, Pfeffer M, Monari A, Assfeld X. UV-vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2'-bipy)(dppz)(2,2'-ArPy)]⁺. Journal of Molecular Modeling. 20: 2082. PMID 24562852 DOI: 10.1007/S00894-014-2082-2 |
0.652 |
|
| 2014 |
Rossi E, Evangelisti S, Laganà A, Monari A, Rampino S, Verdicchio M, Baldridge KK, Bendazzoli GL, Borini S, Cimiraglia R, Angeli C, Kallay P, Lüthi HP, Ruud K, Sanchez-Marin J, et al. Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model. Journal of Computational Chemistry. 35: 611-21. PMID 24535748 DOI: 10.1002/Jcc.23492 |
0.693 |
|
| 2014 |
Garrec J, Monari A, Assfeld X, Mir LM, Tarek M. Lipid peroxidation in membranes: The peroxyl radical does not "float" Journal of Physical Chemistry Letters. 5: 1653-1658. DOI: 10.1021/jz500502q |
0.466 |
|
| 2014 |
Dedeoglu B, Monari A, Etienne T, Aviyente V, Özen AS. Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers: A Time-Dependent Density Functional Theory Study The Journal of Physical Chemistry C. 118: 23946-23953. DOI: 10.1021/Jp505025T |
0.358 |
|
| 2014 |
Etienne T, Assfeld X, Monari A. New insight into the topology of excited states through detachment/attachment density matrices-based centroids of charge Journal of Chemical Theory and Computation. 10: 3906-3914. DOI: 10.1021/ct500400s |
0.561 |
|
| 2014 |
Etienne T, Assfeld X, Monari A. Toward a quantitative assessment of electronic transitions" charge-transfer character Journal of Chemical Theory and Computation. 10: 3896-3905. DOI: 10.1021/ct5003994 |
0.534 |
|
| 2014 |
Noureen S, Argazzi R, Monari A, Beley M, Assfeld X, Bignozzi CA, Caramori S, Gros PC. Novel Ru-based sunlight harvesters bearing dithienylpyrrolo (DTP)-bipyridine ligands: Synthesis, characterization and photovoltaic properties Dyes and Pigments. 101: 318-328. DOI: 10.1016/J.Dyepig.2013.10.013 |
0.613 |
|
| 2014 |
Etienne T, Chbibi L, Michaux C, Perpète EA, Assfeld X, Monari A. All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation Dyes and Pigments. 101: 203-211. DOI: 10.1016/J.Dyepig.2013.10.004 |
0.645 |
|
| 2014 |
Etienne T, Michaux C, Monari A, Assfeld X, Perpète EA. Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model Dyes and Pigments. 100: 24-31. DOI: 10.1016/J.Dyepig.2013.07.017 |
0.654 |
|
| 2014 |
Etienne T, Gattuso H, Monari A, Assfeld X. QM/MM modeling of Harmane cation fluorescence spectrum in water solution and interacting with DNA Computational and Theoretical Chemistry. 1040: 367-372. DOI: 10.1016/J.Comptc.2014.03.026 |
0.636 |
|
| 2014 |
Etienne T, Assfeld X, Monari A. QM/MM calculation of absorption spectra of complex systems: The case of human serum albumin Computational and Theoretical Chemistry. 1040: 360-366. DOI: 10.1016/J.Comptc.2014.01.009 |
0.616 |
|
| 2014 |
Duchanois T, Etienne T, Beley M, Assfeld X, Perpète EA, Monari A, Gros PC. Heteroleptic pyridyl-carbene iron complexes with tuneable electronic properties European Journal of Inorganic Chemistry. 3747-3753. DOI: 10.1002/Ejic.201402356 |
0.61 |
|
| 2013 |
Etienne T, Very T, Perpète EA, Monari A, Assfeld X. A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects. The Journal of Physical Chemistry. B. 117: 4973-80. PMID 23541279 DOI: 10.1021/Jp4017882 |
0.638 |
|
| 2013 |
Giner E, Bendazzoli GL, Evangelisti S, Monari A. Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H(n) rings and chains. The Journal of Chemical Physics. 138: 074315. PMID 23445017 DOI: 10.1063/1.4792197 |
0.718 |
|
| 2013 |
Monari A, Rivail JL, Assfeld X. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations. Accounts of Chemical Research. 46: 596-603. PMID 23249409 DOI: 10.1021/Ar300278J |
0.623 |
|
| 2013 |
Abtouche S, Very T, Monari A, Brahimi M, Assfeld X. Insight on the interaction of polychlorobiphenyl with nucleic acid-base. Journal of Molecular Modeling. 19: 581-8. PMID 22972692 DOI: 10.1007/S00894-012-1580-3 |
0.616 |
|
| 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 |
0.57 |
|
| 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 |
0.6 |
|
| 2013 |
Chantzis A, Very T, Daniel C, Monari A, Assfeld X. Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes Chemical Physics Letters. 578: 133-137. DOI: 10.1016/J.Cplett.2013.05.068 |
0.646 |
|
| 2013 |
Helal W, Evangelisti S, Leininger T, Monari A. A FCI benchmark on beryllium dimer: The lowest singlet and triplet states Chemical Physics Letters. 568: 49-54. DOI: 10.1016/J.Cplett.2013.03.012 |
0.647 |
|
| 2012 |
Chantzis A, Very T, Monari A, Assfeld X. Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex. Journal of Chemical Theory and Computation. 8: 1536-41. PMID 26593648 DOI: 10.1021/Ct300129C |
0.627 |
|
| 2012 |
Zanna N, Monari A, Assfeld X. Theoretical study of the absorption spectrum of a photoisomerizable iron complex. The Journal of Physical Chemistry. A. 116: 11905-12. PMID 23157650 DOI: 10.1021/Jp310171R |
0.611 |
|
| 2012 |
Lachaud F, Jeandon C, Beley M, Ruppert R, Gros PC, Monari A, Assfeld X. Ground and excited state properties of new porphyrin based dyads: a combined theoretical and experimental study. The Journal of Physical Chemistry. A. 116: 10736-44. PMID 23088305 DOI: 10.1021/Jp307452D |
0.651 |
|
| 2012 |
Lachaud F, Jeandon C, Monari A, Assfeld X, Beley M, Ruppert R, Gros PC. New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties. Dalton Transactions (Cambridge, England : 2003). 41: 12865-71. PMID 22987044 DOI: 10.1039/C2Dt31656K |
0.591 |
|
| 2012 |
Very T, Despax S, Hébraud P, Monari A, Assfeld X. Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+. Physical Chemistry Chemical Physics : Pccp. 14: 12496-504. PMID 22700035 DOI: 10.1039/C2Cp40935F |
0.65 |
|
| 2012 |
Verdicchio M, Evangelisti S, Leininger T, Monari A. On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu). The Journal of Chemical Physics. 136: 094301. PMID 22401434 DOI: 10.1063/1.3687907 |
0.608 |
|
| 2012 |
Noureen S, Caramori S, Monari A, Assfeld X, Argazzi R, Bignozzi CA, Beley M, Gros PC. Strong π-delocalization and substitution effect on electronic properties of dithienylpyrrole-containing bipyridine ligands and corresponding ruthenium complexes. Dalton Transactions (Cambridge, England : 2003). 41: 4833-44. PMID 22392345 DOI: 10.1039/C2Dt12367C |
0.596 |
|
| 2012 |
Chantzis A, Very T, Monari A, Assfeld X. Improved treatment of surrounding effects: UV/vis absorption properties of a solvated Ru(II) complex Journal of Chemical Theory and Computation. 8: 1536-1541. DOI: 10.1021/ct300129c |
0.521 |
|
| 2012 |
Monari A, Very T, Rivail JL, Assfeld X. A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra Computational and Theoretical Chemistry. 990: 119-125. DOI: 10.1016/J.Comptc.2011.11.026 |
0.627 |
|
| 2012 |
Rampino S, Monari A, Rossi E, Evangelisti S, Laganà A. A priori modeling of chemical reactions on computational grid platforms: Workflows and data models Chemical Physics. 398: 192-198. DOI: 10.1016/J.Chemphys.2011.04.028 |
0.607 |
|
| 2012 |
Monari A, Very T, Rivail JL, Assfeld X. Effects of mutations on the absorption spectra of copper proteins: A QM/MM study Theoretical Chemistry Accounts. 131: 1-9. DOI: 10.1007/S00214-012-1221-Z |
0.592 |
|
| 2012 |
Bendazzoli GL, Evangelisti S, Monari A. Asymptotic analysis of the localization spread and polarizability of 1-D noninteracting electrons International Journal of Quantum Chemistry. 112: 653-664. DOI: 10.1002/Qua.23036 |
0.728 |
|
| 2011 |
Costuas K, Cador O, Justaud F, Le Stang S, Paul F, Monari A, Evangelisti S, Toupet LC, Lapinte C, Halet JF. 3,5-Bis(ethynyl)pyridine and 2,6-bis(ethynyl)pyridine spanning two Fe(Cp*)(dppe) units: role of the nitrogen atom on the electronic and magnetic couplings. Inorganic Chemistry. 50: 12601-22. PMID 22070368 DOI: 10.1021/Ic2016148 |
0.633 |
|
| 2011 |
Monari A, Assfeld X, Beley M, Gros PC. Theoretical study of new ruthenium-based dyes for dye-sensitized solar cells. The Journal of Physical Chemistry. A. 115: 3596-603. PMID 21428400 DOI: 10.1021/Jp201058V |
0.625 |
|
| 2011 |
Calzado CJ, Monari A, Evangelisti S. Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work. Journal of Computational Chemistry. 32: 315-24. PMID 20652883 DOI: 10.1002/Jcc.21623 |
0.595 |
|
| 2011 |
Verdicchio M, Evangelisti S, Leininger T, Sánchez-Marín J, Monari A. Coupled-Cluster study of ‘no-pair’ bonding in the tetrahedral Cu4 cluster Chemical Physics Letters. 503: 215-219. DOI: 10.1016/J.Cplett.2011.01.047 |
0.611 |
|
| 2011 |
Bendazzoli GL, Evangelisti S, Monari A. Full-configuration-interaction study of the metal-insulator transition in a model system: H n linear chains n=4, 6,⋯, 16 International Journal of Quantum Chemistry. 111: 3416-3423. DOI: 10.1002/Qua.23047 |
0.726 |
|
| 2010 |
Monari A, Evangelisti S, Leininger T. Charge transfer and mixed-valence behavior in phtalocyanine-dimer cations. The Journal of Chemical Physics. 133: 124301. PMID 20886926 DOI: 10.1063/1.3491027 |
0.641 |
|
| 2010 |
Bendazzoli GL, Evangelisti S, Monari A, Resta R. Kohn's localization in the insulating state: one-dimensional lattices, crystalline versus disordered. The Journal of Chemical Physics. 133: 064703. PMID 20707582 DOI: 10.1063/1.3467877 |
0.726 |
|
| 2010 |
Monari A, Maynau D, Malrieu JP. Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems. The Journal of Chemical Physics. 133: 044106. PMID 20687632 DOI: 10.1063/1.3458642 |
0.33 |
|
| 2010 |
Evangelisti S, Monari A, Leininger T, Bendazzoli GL. Beryllium chains interacting with Graphene Nanoislands: From anti-ferromagnetic to ferromagnetic ground state Chemical Physics Letters. 496: 306-309. DOI: 10.1016/J.Cplett.2010.07.065 |
0.714 |
|
| 2010 |
Evangelisti S, Bendazzoli GL, Monari A. Electron localizability and polarizability in tight-binding graphene nanostructures Theoretical Chemistry Accounts. 126: 257-263. DOI: 10.1007/S00214-009-0700-3 |
0.716 |
|
| 2010 |
Monari A, Pitarch-Ruiz J, Bendazzoli GL, Evangelisti S, Sanchez-Marin J. High-Spin states in tetrahedral X4 Clusters (X = H, Li, Na, K) International Journal of Quantum Chemistry. 110: 874-884. DOI: 10.1002/Qua.21987 |
0.728 |
|
| 2009 |
Monari A, Bendazzoli GL, Evangelisti S. Theoretical Study of BeN Linear Chains: Optimized Geometries and Harmonic Frequencies. Journal of Chemical Theory and Computation. 5: 1266-73. PMID 26609717 DOI: 10.1021/Ct9001027 |
0.724 |
|
| 2009 |
Pastore M, Monari A, Evangelisti S, Leininger T. Mixed valence character of anionic linear beryllium chains: a CAS-SCF and MR-CI study. The Journal of Physical Chemistry. A. 113: 14706-10. PMID 19821600 DOI: 10.1021/Jp904799Z |
0.618 |
|
| 2009 |
Pastore M, Monari A, Angeli C, Bendazzoli GL, Cimiraglia R, Evangelisti S. A theoretical study of Be(N) linear chains: variational and perturbative approaches. The Journal of Chemical Physics. 131: 034309. PMID 19624199 DOI: 10.1063/1.3185351 |
0.733 |
|
| 2009 |
Helal W, Monari A, Evangelisti S, Leininger T. Electronic bistability in linear beryllium chains. The Journal of Physical Chemistry. A. 113: 5240-5. PMID 19334736 DOI: 10.1021/Jp900663P |
0.621 |
|
| 2009 |
Vetere V, Monari A, Scemama A, Bendazzoli GL, Evangelisti S. A theoretical study of linear beryllium chains: full configuration interaction. The Journal of Chemical Physics. 130: 024301. PMID 19154022 DOI: 10.1063/1.3054709 |
0.723 |
|
| 2009 |
Monari A, Bendazzoli GL, Evangelisti S. Theoretical study of BeN linear chains: Optimized geometries and harmonic frequencies Journal of Chemical Theory and Computation. 5: 1266-1273. DOI: 10.1021/ct9001027 |
0.503 |
|
| 2009 |
Bendazzoli GL, Monari A, Evangelisti S. A numerical method for computing dispersion constants Theoretical Chemistry Accounts. 123: 265-272. DOI: 10.1007/S00214-009-0520-5 |
0.711 |
|
| 2008 |
Monari A, Pitarch-Ruiz J, Bendazzoli GL, Evangelisti S, Sanchez-Marin J. Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster. Journal of Chemical Theory and Computation. 4: 404-13. PMID 26620781 DOI: 10.1021/ct7003319 |
0.711 |
|
| 2008 |
Monari A, Bendazzoli GL, Evangelisti S. The metal-insulator transition in dimerized Hückel chains. The Journal of Chemical Physics. 129: 134104. PMID 19045075 DOI: 10.1063/1.2987702 |
0.723 |
|
| 2008 |
Ben Amor N, Maynau D, Malrieu JP, Monari A. Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited states. The Journal of Chemical Physics. 129: 064112. PMID 18715056 DOI: 10.1063/1.2938371 |
0.365 |
|
| 2008 |
Vetere V, Monari A, Bendazzoli GL, Evangelisti S, Paulus B. Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8). The Journal of Chemical Physics. 128: 024701. PMID 18205460 DOI: 10.1063/1.2822286 |
0.722 |
|
| 2008 |
Bendazzoli GL, Evangelisti S, Monari A, Paulus B, Vetere V. Full configuration-interaction study of the metal-insulator transition in model systems Journal of Physics: Conference Series. 117. DOI: 10.1088/1742-6596/117/1/012005 |
0.529 |
|
| 2008 |
Monari A, Pitarch-Ruiz J, Bendazzoli GL, Evangelisti S, Sanchez-Marin J. Full configuration-lnteraction study on the tetrahedral Li cluster Journal of Chemical Theory and Computation. 4: 404-413. DOI: 10.1021/ct7003319 |
0.489 |
|
| 2008 |
Monari A, Vetere V, Bendazzoli GL, Evangelisti S, Paulus B. End states and singlet-triplet degeneracy in linear atomic chains Chemical Physics Letters. 465: 102-105. DOI: 10.1016/J.Cplett.2008.09.059 |
0.741 |
|
| 2008 |
Bendazzoli GL, Monari A, Figari G, Rui M, Costa C, Magnasco V. CI calculations of long-range C6 dispersion coefficients for BH-BH Chemical Physics Letters. 450: 396-399. DOI: 10.1016/J.Cplett.2007.11.015 |
0.597 |
|
| 2008 |
Bendazzoli GL, Deguilhem B, Evangelisti S, Gadea FX, Leininger T, Monari A. On the calculation of high-spin states in the full configuration-interaction formalism Chemical Physics. 348: 83-88. DOI: 10.1016/J.Chemphys.2008.02.024 |
0.726 |
|
| 2007 |
Monari A, Bendazzoli GL, Evangelisti S, Angeli C, Ben Amor N, Borini S, Maynau D, Rossi E. The Effect of the Basis-Set Superposition Error on the Calculation of Dispersion Interactions: A Test Study on the Neon Dimer. Journal of Chemical Theory and Computation. 3: 477-85. PMID 26637029 DOI: 10.1021/Ct6003005 |
0.731 |
|
| 2007 |
Borini S, Monari A, Rossi E, Tajti A, Angeli C, Bendazzoli GL, Cimiraglia R, Emerson A, Evangelisti S, Maynau D, Sanchez-Marin J, Szalay PG. FORTRAN interface for code interoperability in quantum chemistry: the Q5Cost library. Journal of Chemical Information and Modeling. 47: 1271-7. PMID 17492830 DOI: 10.1021/Ci7000567 |
0.693 |
|
| 2007 |
Monari A, Bendazzoli GL, Evangelisti S, Angeli C, Amor NB, Borini S, Maynau D, Rossi E. The effect of the basis-set superposition error on the calculation of dispersion interactions: A test study on the neon dimer Journal of Chemical Theory and Computation. 3: 477-485. DOI: 10.1021/ct6003005 |
0.524 |
|
| 2007 |
Angeli C, Bendazzoli GL, Borini S, Cimiraglia R, Emerson A, Evangelisti S, Maynau D, Monari A, Rossi E, Sanchez-Marin J, Szalay PG, Tajti A. The problem of interoperability: A common data format for quantum chemistry codes International Journal of Quantum Chemistry. 107: 2082-2091. DOI: 10.1002/Qua.21387 |
0.694 |
|
| 2005 |
Bendazzoli GL, Monari A, Figari G, Rui M, Costa C, Magnasco V. Frozen-core full-CI calculation of imaginary frequency-dependent dipole polarizabilities of ground state BeH2 and the C6 dispersion coefficients of its homodimer Chemical Physics Letters. 414: 51-54. DOI: 10.1016/J.Cplett.2005.08.014 |
0.594 |
|
| 2004 |
Bendazzoli GL, Monari A. A Davidson technique for the computation of dispersion constants: Full CI results for Be and LiH Chemical Physics. 306: 153-161. DOI: 10.1016/J.Chemphys.2004.07.023 |
0.556 |
|
| 2003 |
Bendazzoli GL, Monari A, Magnasco V, Figari G, Rui M. An enlarged basis Full-Cl calculation of C7 dispersion coefficients for the LiH-LiH homodimer Chemical Physics Letters. 382: 393-398. DOI: 10.1016/J.Cplett.2003.10.082 |
0.585 |
|
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