| Year |
Citation |
Score |
| 2020 |
Franchini D, Forni A, Genoni A, Pieraccini S, Gandini E, Sironi M. The Origin of the σ-Hole in Halogen Atoms: a Valence Bond Perspective. Chemistryopen. 9: 445-450. PMID 32269900 DOI: 10.1002/Open.202000062 |
0.378 |
|
| 2019 |
Rendine S, Orrenius C, Dapiaggi F, Pieraccini S, Motto I, D'Alessio R, Magnaghi P, Isacchi A, Felder E, Sironi M. Molecular Dynamics Simulations of p97 Including Covalent, Allosteric and ATP-competitive Inhibitors. Acta Chimica Slovenica. 66: 395-401. PMID 33855508 DOI: 10.17344/Acsi.2019.4880 |
0.33 |
|
| 2019 |
Bucci R, Dapiaggi F, Macut H, Pieraccini S, Sironi M, Gelmi ML, Erba E, Pellegrino S. On-resin multicomponent 1,3-dipolar cycloaddition of cyclopentanone-proline enamines and sulfonylazides as an efficient tool for the synthesis of amidino depsipeptide mimics. Amino Acids. PMID 31781906 DOI: 10.1007/S00726-019-02805-3 |
0.342 |
|
| 2019 |
Genoni A, Macetti G, Franchini D, Pieraccini S, Sironi M. X-ray constrained spin-coupled technique: theoretical details and further assessment of the method. Acta Crystallographica. Section a, Foundations and Advances. 75: 778-797. PMID 31692454 DOI: 10.1107/S2053273319011021 |
0.344 |
|
| 2019 |
Forni A, Franchini D, Dapiaggi F, Pieraccini S, Sironi M, Scilabra P, Pilati T, Petko KI, Resnati G, Yagupolkii YL. Featuring I···N Halogen Bond and Weaker Interactions in Iodoperfluoroalkylimidazoles: An Experimental and Theoretical Charge Density Study Crystal Growth & Design. 19: 1621-1631. DOI: 10.1021/Acs.Cgd.8B01483 |
0.378 |
|
| 2018 |
Virkki M, Maurice A, Forni A, Sironi M, Dichiarante V, Brevet PF, Metrangolo P, Kauranen M, Priimagi A. On the molecular optical nonlinearity of halogen-bond-forming azobenzenes. Physical Chemistry Chemical Physics : Pccp. 20: 28810-28817. PMID 30418436 DOI: 10.1039/C8Cp05392H |
0.318 |
|
| 2018 |
Franchini D, Dapiaggi F, Pieraccini S, Forni A, Sironi M. Halogen bonding in the framework of classical force fields: The case of chlorine Chemical Physics Letters. 712: 89-94. DOI: 10.1016/J.Cplett.2018.09.052 |
0.349 |
|
| 2018 |
Gandini E, Dapiaggi F, Oliva F, Pieraccini S, Sironi M. Well-Tempered MetaDynamics based method to evaluate universal peptidomimetics Chemical Physics Letters. 706: 729-735. DOI: 10.1016/J.Cplett.2018.07.029 |
0.31 |
|
| 2017 |
Dapiaggi F, Pieraccini S, Potenza D, Vasile F, Macut H, Pellegrino S, Aliverti A, Sironi M. Computer aided design and NMR characterization of an oligopeptide targeting the Ebola virus VP24 protein New Journal of Chemistry. 41: 4308-4315. DOI: 10.1039/C6Nj04014D |
0.34 |
|
| 2016 |
Forni A, Pieraccini S, Franchini D, Sironi M. Assessment of DFT Functionals for QTAIM Topological Analysis of Halogen Bonds with Benzene. The Journal of Physical Chemistry. A. 120: 9071-9080. PMID 27718571 DOI: 10.1021/Acs.Jpca.6B07578 |
0.379 |
|
| 2015 |
Dapiaggi F, Pieraccini S, Sironi M. In silico study of VP35 inhibitors: from computational alanine scanning to essential dynamics. Molecular Biosystems. 11: 2152-7. PMID 26118819 DOI: 10.1039/C5Mb00348B |
0.337 |
|
| 2014 |
Crisan ME, Bourosh P, Maffei ME, Forni A, Pieraccini S, Sironi M, Chumakov YM. Synthesis, crystal structure and biological activity of 2-hydroxyethylammonium salt of p-aminobenzoic acid. Plos One. 9: e101892. PMID 25054237 DOI: 10.1371/Journal.Pone.0101892 |
0.322 |
|
| 2014 |
Forni A, Pieraccini S, Rendine S, Sironi M. Halogen bonds with benzene: an assessment of DFT functionals. Journal of Computational Chemistry. 35: 386-94. PMID 24339225 DOI: 10.1002/Jcc.23507 |
0.326 |
|
| 2013 |
Pieraccini S, Rendine S, Jobichen C, Domadia P, Sivaraman J, Francescato P, Speranza G, Sironi M. Computer aided design of FtsZ targeting oligopeptides. Rsc Advances. 3: 1739-1743. PMID 30405903 DOI: 10.1039/C2Ra21886K |
0.331 |
|
| 2013 |
Chaurasia S, Pieraccini S, De Gonda R, Conti S, Sironi M. Molecular insights into the stabilization of protein-protein interactions with small molecule: The FKBP12-rapamycin-FRB case study Chemical Physics Letters. 587: 68-74. DOI: 10.1016/J.Cplett.2013.09.042 |
0.693 |
|
| 2013 |
Pieraccini S, Conti S, Chaurasia S, Sironi M. Modelling the effect of osmolytes on peptide mechanical unfolding Chemical Physics Letters. 578: 138-143. DOI: 10.1016/J.Cplett.2013.06.008 |
0.678 |
|
| 2012 |
Forni A, Pieraccini S, Rendine S, Gabas F, Sironi M. Halogen-bonding interactions with π systems: CCSD(T), MP2, and DFT calculations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 4224-34. PMID 23169496 DOI: 10.1002/Cphc.201200605 |
0.392 |
|
| 2012 |
Forni A, Rendine S, Pieraccini S, Sironi M. Solvent effect on halogen bonding: the case of the I⋯O interaction. Journal of Molecular Graphics & Modelling. 38: 31-9. PMID 23085155 DOI: 10.1016/J.Jmgm.2012.08.002 |
0.382 |
|
| 2011 |
Saladino G, Marenchino M, Pieraccini S, Campos-Olivas R, Sironi M, Gervasio FL. A Simple Mechanism Underlying the Effect of Protecting Osmolytes on Protein Folding. Journal of Chemical Theory and Computation. 7: 3846-52. PMID 26598273 DOI: 10.1021/Ct200471W |
0.328 |
|
| 2011 |
Rendine S, Pieraccini S, Forni A, Sironi M. Halogen bonding in ligand-receptor systems in the framework of classical force fields. Physical Chemistry Chemical Physics : Pccp. 13: 19508-16. PMID 21964576 DOI: 10.1039/C1Cp22436K |
0.395 |
|
| 2011 |
Saladino G, Pieraccini S, Rendine S, Recca T, Francescato P, Speranza G, Sironi M. Metadynamics study of a β-hairpin stability in mixed solvents. Journal of the American Chemical Society. 133: 2897-903. PMID 21319797 DOI: 10.1021/Ja105030M |
0.371 |
|
| 2011 |
Pieraccini S, De Gonda R, Sironi M. Molecular modeling of the inhibition of protein-protein interactions with small molecules: The IL2-IL2Rα case Chemical Physics Letters. 517: 217-222. DOI: 10.1016/J.Cplett.2011.10.044 |
0.342 |
|
| 2010 |
Rendine S, Pieraccini S, Sironi M. Vinblastine perturbation of tubulin protofilament structure: a computational insight. Physical Chemistry Chemical Physics : Pccp. 12: 15530-6. PMID 20978652 DOI: 10.1039/C0Cp00594K |
0.339 |
|
| 2009 |
Pieraccini S, Saladino G, Cappelletti G, Cartelli D, Francescato P, Speranza G, Manitto P, Sironi M. In silico design of tubulin-targeted antimitotic peptides. Nature Chemistry. 1: 642-8. PMID 21378956 DOI: 10.1038/Nchem.401 |
0.35 |
|
| 2009 |
Sironi M, Ghitti M, Genoni A, Saladino G, Pieraccini S. DENPOL: A new program to determine electron densities of polypeptides using extremely localized molecular orbitals Journal of Molecular Structure: Theochem. 898: 8-16. DOI: 10.1016/J.Theochem.2008.07.013 |
0.35 |
|
| 2008 |
Genoni A, Merz KM, Sironi M. A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunction. The Journal of Chemical Physics. 129: 054101. PMID 18698882 DOI: 10.1063/1.2961015 |
0.351 |
|
| 2007 |
Fornili A, Sironi M, Degano M. Accurate description of nitrogenous base flexibility in classical molecular dynamics simulations of nucleotides bound to proteins. The Journal of Physical Chemistry. B. 111: 6297-302. PMID 17508739 DOI: 10.1021/Jp0713357 |
0.355 |
|
| 2007 |
Loos P, Fornili A, Sironi M, Assfeld X. Removing the extra frontier parameters in QM/MM methods: a tentative with the Local Self-Consistent Field method Computing Letters. 3: 473-486. DOI: 10.1163/157404007782913309 |
0.354 |
|
| 2007 |
Pieraccini S, Burgi L, Genoni A, Benedusi A, Sironi M. Atomic level description of the protecting effect of osmolytes against thermal denaturation of proteins Chemical Physics Letters. 438: 298-303. DOI: 10.1016/J.Cplett.2007.03.007 |
0.341 |
|
| 2007 |
Sironi M, Genoni A, Civera M, Pieraccini S, Ghitti M. Extremely localized molecular orbitals: Theory and applications Theoretical Chemistry Accounts. 117: 685-698. DOI: 10.1007/S00214-006-0200-7 |
0.381 |
|
| 2006 |
Pieraccini S, Sironi M, Francescato P, Speranza G, Vicentini LM, Manitto P. A molecular dynamics study of human endostatin and its synthetic fragments with antiangiogenic properties Physical Chemistry Chemical Physics. 8: 3066-3071. PMID 16804605 DOI: 10.1039/B604811K |
0.325 |
|
| 2006 |
Fornili A, Moreau Y, Sironi M, Assfeld X. On the suitability of strictly localized orbitals for hybrid QM/MM calculations. Journal of Computational Chemistry. 27: 515-23. PMID 16444700 DOI: 10.1002/Jcc.20366 |
0.381 |
|
| 2006 |
Fornili A, Loos PF, Sironi M, Assfeld X. Frozen core orbitals as an alternative to specific frontier bond potential in hybrid Quantum Mechanics/Molecular Mechanics methods Chemical Physics Letters. 427: 236-240. DOI: 10.1016/J.Cplett.2006.06.095 |
0.395 |
|
| 2006 |
Pieraccini S, Sironi M, Colombo G. Modeling enzymatic processes: A molecular simulation analysis of the origins of regioselectivity Chemical Physics Letters. 418: 373-376. DOI: 10.1016/J.Cplett.2005.10.147 |
0.327 |
|
| 2005 |
Genoni A, Fornili A, Sironi M. Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals. Journal of Computational Chemistry. 26: 827-35. PMID 15812780 DOI: 10.1002/Jcc.20213 |
0.385 |
|
| 2005 |
Genoni A, Ghitti M, Pieraccini S, Sironi M. A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation Chemical Physics Letters. 415: 256-260. DOI: 10.1016/J.Cplett.2005.09.011 |
0.35 |
|
| 2004 |
Genoni A, Sironi M. A novel approach to relax extremely localized molecular orbitals: The extremely localized molecular orbital-valence bond method Theoretical Chemistry Accounts. 112: 254-262. DOI: 10.1007/S00214-004-0585-0 |
0.394 |
|
| 2004 |
Burresi E, Sironi M. Determination of extremely localized molecular orbitals in the framework of density functional theory Theoretical Chemistry Accounts. 112: 247-253. DOI: 10.1007/S00214-004-0584-1 |
0.38 |
|
| 2003 |
Fornili A, Sironi M, Raimondi M. Determination of extremely localized molecular orbitals and their application to quantum mechanics/molecular mechanics methods and to the study of intramolecular hydrogen bonding Journal of Molecular Structure-Theochem. 632: 157-172. DOI: 10.1016/S0166-1280(03)00296-3 |
0.391 |
|
| 2001 |
Bomfleur B, Voitländer J, Sironi M, Raimondi M. Spin correlation function of benzene and naphthalene from spin-coupled wave functions Journal of Chemical Physics. 114: 1505-1509. DOI: 10.1063/1.1335616 |
0.315 |
|
| 2001 |
Sironi M, Fornili A, Fornili SL. Water interaction with glycine betaine: A hybrid QM/MM moleculardynamics simulation Physical Chemistry Chemical Physics. 3: 1081-1085. DOI: 10.1039/B009779I |
0.303 |
|
| 2000 |
Famulari A, Moroni F, Sironi M, Raimondi M. Interaction of Ia and IIa group cations with the guanine site in cytosine-guanine nucleic acid base pair: an ab initio Hartree Fock study in the absence of basis set superposition error. Computational Biology and Chemistry. 24: 341-349. PMID 10816004 DOI: 10.1016/S0097-8485(99)00074-1 |
0.363 |
|
| 2000 |
Sironi M, Famulari A, Moroni F, Raimondi M. Modification of Roothaan equations for the ab-initio calculation of Interactions in Large Molecular Systems in the absence of Basis Set Superposition Error Acta Crystallographica Section A. 56: 319-319. DOI: 10.1107/S0108767300026751 |
0.316 |
|
| 2000 |
Bomfleur B, Sironi M, Raimondi M, Voitländer J. Ab initio calculation of the zero-field splitting parameter D of benzene and naphthalene Journal of Chemical Physics. 112: 1066-1069. DOI: 10.1063/1.480660 |
0.333 |
|
| 2000 |
Famulari A, Moroni F, Sironi M, Gianinetti E, Raimondi M. Effects of hydrated Mg++ interacting with the guanine site in cytosine–guanine nucleic acid–base pair: an ab initio Hartree–Fock study in the absence of basis set superposition error Journal of Molecular Structure-Theochem. 529: 209-217. DOI: 10.1016/S0166-1280(00)00548-0 |
0.38 |
|
| 2000 |
Sironi M, Famulari A, Raimondi M, Chiesa S. The transferability of extremely localized molecular orbitals Journal of Molecular Structure: Theochem. 529: 47-54. DOI: 10.1016/S0166-1280(00)00530-3 |
0.385 |
|
| 2000 |
Sironi M, Famulari A. An orthogonal approach to determine extremely localised molecular orbitals Theoretical Chemistry Accounts. 103: 417-422. DOI: 10.1007/S002149900073 |
0.347 |
|
| 1999 |
Specchio R, Famulari A, Sironi M, Raimondi M. A New Variational Coupled-Electron Pair Approach To The Intermolecular Interaction Calculation In The Framework Of The Valence Bond Theory : The Case Of The Water Dimer System Journal of Chemical Physics. 111: 6204-6210. DOI: 10.1063/1.479925 |
0.409 |
|
| 1998 |
Famulari A, Specchio R, Sironi M, Raimondi M. New basis set superposition error free ab initio MO-VB interaction potential: Molecular-dynamics simulation of water at critical and supercritical conditions Journal of Chemical Physics. 108: 3296-3303. DOI: 10.1063/1.475726 |
0.382 |
|
| 1998 |
Raimondi M, Sironi M, Gerratt J, Cooper DL, Karadakov PB. Spin-coupled description of fluorocyclophosphazenes (NPF2)3, (NPF2)4, (NPF2)5 Journal of the Chemical Society - Faraday Transactions. 94: 1541-1545. DOI: 10.1039/A708127H |
0.347 |
|
| 1998 |
Bodo E, Kumar S, Gianturco FA, Famulari A, Raimondi M, Sironi M. Vibrational Heating Efficiency of LiH Molecules in Collision with He Atoms† The Journal of Physical Chemistry A. 102: 9390-9398. DOI: 10.1021/Jp981462Q |
0.346 |
|
| 1998 |
Famulari A, Raimondi M, Sironi M, Gianinetti E. Ab initio MO VB study of water dimer Chemical Physics. 232: 289-298. DOI: 10.1016/S0301-0104(98)00122-0 |
0.328 |
|
| 1998 |
Famulari A, Raimondi M, Sironi M, Gianinetti E. Hartree-Fock Limit Properties Of The Water Dimer In Absence Of Bsse Chemical Physics. 232: 275-287. DOI: 10.1016/S0301-0104(98)00121-9 |
0.38 |
|
| 1998 |
Raimondi M, Famulari A, Gianinetti E, Sironi M, Specchio R, Vandoni I. New ab initio VB interaction potential for molecular dynamics simulation of liquid water Advances in Quantum Chemistry. 32: 263-284. DOI: 10.1016/S0065-3276(08)60417-7 |
0.303 |
|
| 1998 |
Famulari A, Gianinetti E, Raimondi M, Sironi M, Vandoni I. Modification of Guest and Saunders open shell SCF equations to exclude BSSE from molecular interaction calculations Theoretical Chemistry Accounts. 99: 358-365. DOI: 10.1007/S002140050348 |
0.31 |
|
| 1998 |
Clarke NJ, Raimondi M, Sironi M, Gerratt J, Cooper DL. Optimization of virtual orbitals in the framework of a multiconfiguration spin-coupled wave function Theoretical Chemistry Accounts. 99: 8-17. DOI: 10.1007/S002140050297 |
0.367 |
|
| 1997 |
Gianturco FA, Kumar S, Pathak SK, Raimondi M, Sironi M. Interaction forces and energy transfer dynamics of LiH(1gE+) and helium atoms II. Rotationally inelastic collisions and excitation efficiency Chemical Physics. 215: 239-252. DOI: 10.1016/S0301-0104(96)00317-5 |
0.334 |
|
| 1997 |
Gianturco FA, Kumar S, Pathak SK, Raimondi M, Sironi M, Gerratt J, Cooper DL. Interaction forces and energy transfer dynamics of LiH (1gE+) and helium atoms. I. The ab initio evaluation of the lowest potential energy surface Chemical Physics. 215: 227-238. DOI: 10.1016/S0301-0104(96)00264-9 |
0.433 |
|
| 1996 |
Gerratt J, McNicholas SJ, Karadakov PB, Sironi M, Raimondi M, Cooper DL. The extraordinary electronic structure of N2S2 Journal of the American Chemical Society. 118: 6472-6476. DOI: 10.1021/Ja953994F |
0.371 |
|
| 1996 |
Karadakov PB, Gerratt J, Cooper DL, Raimondi M, Sironi M. Modern valence-bond description of the electronic structure of benzocyclobutadiene International Journal of Quantum Chemistry. 60: 545-552. DOI: 10.1002/(Sici)1097-461X(1996)60:1<545::Aid-Qua53>3.0.Co;2-6 |
0.381 |
|
| 1996 |
Raimondi M, Sironi M, Gerratt J, Cooper DL. Optimized spin-coupled virtual orbitals International Journal of Quantum Chemistry. 60: 225-233. DOI: 10.1002/(Sici)1097-461X(1996)60:1<225::Aid-Qua24>3.0.Co;2-C |
0.363 |
|
| 1995 |
Fantucci P, Polezzo S, Sironi M, Bencini A. The nature of the platinum–phosphine bond. An ab initio Hartree–Fock and density functional study Journal of the Chemical Society-Dalton Transactions. 4121-4126. DOI: 10.1039/Dt9950004121 |
0.352 |
|
| 1995 |
Sironi M, Raimondi M, Cooper DL, Gerratt J. The unusual coordination of carbon atoms in bicyclic l,6-methano[10]annulene: a modern valence bond study Journal of Molecular Structure-Theochem. 338: 257-265. DOI: 10.1016/0166-1280(94)04065-Z |
0.377 |
|
| 1995 |
Forni A, Sironi M. The nature of the carbon-carbon bond in the C2 and C2H2 molecules Theoretical Chemistry Accounts. 92: 49-59. DOI: 10.1007/Bf01134203 |
0.347 |
|
| 1992 |
Fois ES, Gamba A, Sironi M. A density functional study of the aluminium dimer Journal of Molecular Structure-Theochem. 261: 277-285. DOI: 10.1016/0166-1280(92)87081-A |
0.356 |
|
| 1992 |
Tornaghi E, Cooper DL, Gerratt J, Raimondi M, Sironi M. The spin-coupled description of lithium clusters Journal of Molecular Structure-Theochem. 259: 383-410. DOI: 10.1016/0166-1280(92)87026-V |
0.329 |
|
| 1991 |
Sironi M, Raimondi M, Cooper DL, Gerratt J. The Ab initio spin-coupled description of the process HCN→CH+N Journal of Molecular Structure-Theochem. 229: 279-289. DOI: 10.1016/0166-1280(91)90150-I |
0.335 |
|
| 1990 |
Wright SC, Cooper DL, Sironi M, Raimondi M, Gerratt J. The modern VB descriptions of CH2, CH2+, SiH2, and SiH2+ Journal of the Chemical Society-Perkin Transactions 1. 369-374. DOI: 10.1039/P29900000369 |
0.307 |
|
| 1989 |
Sironi M, Cooper DL, Gerratt J, Raimondi M. The modern valence bond description of naphthalene Journal of the Chemical Society, Chemical Communications. 675-677. DOI: 10.1039/C39890000675 |
0.345 |
|
| 1988 |
Sironi M, Cooper DL, Gerratt J, Raimondi M. Spin-coupled VB study of the di-cations of methane, ammonia and water Molecular Physics. 65: 251-259. DOI: 10.1080/00268978800101001 |
0.371 |
|
| 1987 |
Cooper DL, Gerratt J, Raimondi M, Sironi M. Study of the spectrum and decay of the doubly charged water ion using spin‐coupled valence bond theory Journal of Chemical Physics. 87: 1666-1676. DOI: 10.1063/1.453230 |
0.314 |
|
| 1987 |
Sironi M, Raimondi M, Cooper DL, Gerratt J. The electronic structure of CH2 and the cycloaddition reaction of methylene with ethene Journal of the Chemical Society, Faraday Transactions. 83: 1651-1661. DOI: 10.1039/F29878301651 |
0.35 |
|
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