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Scientific articles

(* corresponding author)

  1. Ballotta B, Martìnez-Nùñez E, Rampino S, Barone V, New prebiotic molecules in the interstellar medium from the reaction between vinyl alcohol and CN radicals: unsupervised reaction mechanism discovery, accurate electronic structure calculations and kinetic simulations, Physical Chemistry Chemical Physics 25, 22840-22850 (2023), DOI: 10.1039/D3CP02571C

  2. Ballotta B, Martìnez-Nùñez E, Rampino S, Barone V, Competition between abstraction and addition channels for the reaction between the OH Radical and vinyl alcohol in the interstellar medium, ACS Earth and Space Chemistry 7, 1467-1477 (2023), DOI: 10.1021/acsearthspacechem.3c00110

  3. Rampino S, Zerbetto M, Polimeno A, The roto-conformational diffusion tensor as a tool to interpret molecular flexibility, Physical Chemistry Chemical Physics 25, 14822-14835 (2023), DOI: 10.1039/D3CP01382K

  4. Ballotta B, Marforio TD, Rampino S, Martìnez-Nùñez E, Barone V, Melosso M, Bottoni A, Dore, L, Toward the detection of cyanoketene in the interstellar medium: new hints from quantum chemistry and rotational spectroscopy, ACS Earth and Space Chemistry 7, 1172-1180 (2023), DOI: 10.1021/acsearthspacechem.3c00060

  5. Nottoli G, Ballotta B, Rampino S*, Local charge-displacement analysis: targeting local charge-flows in complex intermolecular interactions, The Journal of Chemical Physics 157, 084107, 13pp (2022), DOI: 10.1063/5.0095142

  6. Sagresti L, Rampino S*, Charge-flow profiles along curvilinear paths: a flexible scheme for the analysis of charge displacement upon intermolecular interactions, Molecules 26, 6409, 12pp (2021), DOI: 10.3390/molecules26216409

  7. Ballotta B, Nandi S, Barone V, Rampino S*, Gas-Phase Formation and Isomerization Reactions of Cyanoacetaldehyde, a Prebiotic Molecule of Astrochemical Interest, ACS Earth and Space Chemistry, 5, 1071-1082 (2021), DOI: 10.1021/acsearthspacechem.1c00013

  8. Rampino S, Zerbetto M, Polimeno A, Stochastic modelling of 13C NMR spin relaxation experiments in oligosaccharides, Molecules 26, 2418, 16pp (2021), DOI: 10.3390/molecules26092418

  9. Potenti S, Paoloni L, Nandi S, Fusè M, Barone V, Rampino S*, Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis, Physical Chemistry Chemical Physics 22, 20238-20247 (2020), DOI: 10.1039/D0CP01536A (Back cover Picture: 10.1039/D0CP90215B)

  10. Martino M, Salvadori A, Lazzari F, Paoloni L, Nandi S, Mancini G, Barone V, Rampino S*, Chemical promenades: exploring potential-energy surfaces with immersive virtual reality, Journal of Computational Chemistry 41, 1310-1323 (2020), DOI: 10.1002/JCC.26172

  11. Nandi S, Ballotta B, Rampino S*, Barone V, A general user-friendly tool for kinetic calculations of multi-step reactions within the Virtual Multifrequency Spectrometer project, Applied Sciences 19, 1872, 14 pp. (2020), DOI: 10.3390/app10051872

  12. Barone V, Rampino S*, Tavola periodica: intuito chimico, meccanica quantistica e teoria della relatività, Atti del Simposio Il sistema periodico da Mendeleev a Levi Napoli, 10 maggio 2019, 63-71 (2020), ISBN: 978-88-6906-129-5, DOI: 10.32092/1014

  13. Onofri S, Balucani N, Barone V, Benedetti P, Billi D, Balbi A, Brucato JR, Cobucci-Ponzano B, Costanzo G, Rocca NL, Moracci M, Saladino R, Vladilo G, Albertini N, Battistuzzi M, Bloino J, Botta L, Casavecchia P, Cassaro A, Claudi R, Cocola L, Coduti A, Di Donato P, Di Mauro E, Dore L, Falcinelli S, Fulle M, Ivanovski S, Lombardi A, Mancini G, Maris M, Maurelli L, Murante G, Negri R, Pacelli C, Pagano I, Piccinino D, Poletto L, Prantera G, Puzzarini C, Rampino S, Ripa C, Rosi M, Sanna M, Selbmann L, Silva L, Skouteris D, Strazzulli A, Tasinato N, Timperio AM, Tozzi A, Tozzi GP, Trainotti L, Ugliengo P, Vaccaro L, Zucconi L, The Italian national project of astrobiology-life in space-origin, presence, persistence of life in space, from molecules to extremophiles, Astrobiology 20, 580-582 (2020), DOI: 10.1089/ast.2020.2247 (Erratum: Astrobiology 20, 924 (2020), DOI: ast.2020.2247.correx)

  14. Paoloni L, Rampino S*, Barone V, Potential-energy surfaces for ring-puckering motions of flexible cyclic molecules through Cremer-Pople coordinates: computation, analysis and fitting, Journal of Chemical Theory and Computation 15, 4280-4294 (2019), DOI: 10.1021/acs.jctc.9b00363

  15. De Santis M, Rampino S, Storchi L, Belpassi L, Tarantelli F, The chemical bond and s–d hybridization in coinage metal(I) cyanides, Inorganic Chemistry 58, 11716-11729 (2019), DOI: 10.1021/acs.inorgchem.9b01694

  16. Licari D, Rampino S*, Barone V, Machine learning of potential-energy surfaces within a bond-order sampling scheme, Lecture Notes in Computer Science 11624, 388-400 (2019), DOI: 10.1007/978-3-030-24311-1_28

  17. Nandi S, Calderini D, Bloino J, Rampino S*, Barone V, A modern-Fortran program for chemical kinetics on top of anharmonic vibrational calculations, Lecture Notes in Computer Science 11624, 401-412 (2019), DOI: 10.1007/978-3-030-24311-1_29

  18. Lupi J, Martino M, Salvadori A, Rampino S*, Mancini G, Barone V, Virtual Reality Tools for Advanced Modeling, AIP Conference Proceedings, 2145, 020001, 6 pp. (2019), DOI: 10.1063/1.5123562

  19. Patti A, Pedotti S, Mazzeo G, Longhi G, Abbate S, Paoloni L, Bloino J, Rampino S, Barone V, Ferrocenes with simple chiral substituents: an in-depth theoretical and experimental VCD and ECD study, Physical Chemistry Chemical Physics 21, 9419-9432 (2019), DOI: 10.1039/C9CP00437H

  20. Obenchain DA, Spada L, Alessandrini S, Rampino S, Herbers S, Tasinato N, Mendolicchio M, Kraus P, Gauss J, Puzzarini C, Grabow J-U, Barone V, Unveiling the sulfur-sulfur bridge: accurate structural and energetic characterization of a homochalcogen intermolecular bond, Angewandte Chemie International Edition 57, 15822-15826 (2018), DOI: 10.1002/anie.201810637, Angewandte Chemie 130, 16048-16052 (2018), DOI: 10.1002/ange.201810637

  21. Li W, Spada L, Tasinato N, Rampino S, Evangelisti L, Gualandi A, Cozzi PG Melandri S, Barone V, Puzzarini C, Theory meets experiment for noncovalent complexes: the puzzling case of pnicogen interactions, Angewandte Chemie International Edition 57, 13853-13857 (2018), DOI: 10.1002/anie.201807751, Angewandte Chemie 130, 14049-14053 (2018), DOI: 10.1002/ange.201807751

  22. Salvadori A, Fusè M, Mancini G, Rampino S*, Barone V, Diving into chemical bonding: an immersive analysis of the electron charge rearrangement through virtual reality, Journal of Computational Chemistry 39, 2607-2617 (2018), DOI: 10.1002/jcc.25523 (Cover Picture: 10.1002/jcc.25044)

  23. Fusè M, Rimoldi I, Facchetti G, Rampino S*, Barone V, Exploiting coordination geometry to selectively predict the σ-donor and π-acceptor abilities of ligands: a back-and-forth journey between electronic properties and spectroscopy, Chemical Communications 54, 2397-2400 (2018), DOI: 10.1039/C7CC09627E

  24. De Santis M, Rampino S*, Quiney HM, Belpassi L, Storchi L Charge-displacement analysis via natural orbitals for chemical valence in the four-component relativistic framework, Journal of Chemical Theory and Computation 14, 1286-1296 (2018), DOI: 10.1021/acs.jctc.7b01077

  25. Rampino S*, Storchi L, Laganà A, Automated simulation of gas-phase reactions on distributed and cloud computing infrastructures, Lecture Notes in Computer Science 10406, 60-73 (2017), DOI: 10.1007/978-3-319-62398-6_5

  26. Fusè M, Rimoldi I, Cesarotti E, Rampino S*, Barone V, On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes, Physical Chemistry Chemical Physics 19, 9028-9038 (2017), DOI: 10.1039/C7CP00982H

  27. Rampino S*, Suleimanov YV, Thermal rate coefficients for the astrochemical process C + CH+ → C2+ + H by ring polymer molecular dynamics, The Journal of Physical Chemistry A 120, 9887-9893 (2016), DOI: 10.1021/acs.jpca.6b10592

  28. Trombach L, Rampino S, Wang L-S, Schwerdtfeger P, Hollow gold cages and their topological relationship to dual fullerenes, Chemistry - A European Journal 22, 8823-8834 (2016), DOI: 10.1002/chem.201601239 (Cover Picture: 10.1002/chem.201602144, Cover Profile: 10.1002/chem.201602148)

  29. Rampino S*, Pastore M, Garcia E, Pacifici L, Laganà A, On the temperature dependence of the rate coefficient of formation of C2+ from C + CH+, Monthly Notices of the Royal Astronomical Society 460, 2368-2375 (2016), DOI: 10.1093/mnras/stw1116

  30. Pacifici L, Pastore M, Garcia E, Laganà A, Rampino S*, A dynamics investigation of the C + CH+ → C2+ + H reaction on an ab initio bond-order like potential, The Journal of Physical Chemistry A 120, 5125-5135 (2016), DOI: 10.1021/acs.jpca.6b00564

  31. Rampino S*, Configuration-space sampling in potential energy surface fitting: a space-reduced bond-order grid approach, The Journal of Physical Chemistry A 120, 4683-4692 (2016), DOI: 10.1021/acs.jpca.5b10018

  32. Bistoni G, Rampino S*, Scafuri N, Ciancaleoni G, Zuccaccia D, Belpassi L, Tarantelli F, How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes, Chemical Science 7, 1174-1184 (2016), DOI: 10.1039/C5SC02971F

  33. Althorpe SC, Beniwal V, Bolhuis PG, Brandão J, Clary DC, Ellis J, Fang W, Glowacki DR, Hele TJH, Jónsson H, Kästner J, Makri N, Manolopoulos DE, McKemmish LK, Menzl G, Miller III TF, Miller WH, Pollak E, Rampino S, Richardson JO, Richter M, Chowdhury PR, Shalashilin D, Tennyson J, Welsch R, Fundamentals: general discussion (from themed collection Reaction Rate Theory), Faraday Discussions 195, 139-169 (2016), DOI: 10.1039/C6FD90077A

  34. Rampino S*, Storchi L, Belpassi L, Gold-superheavy-element interaction in diatomics and cluster adducts: a combined four-component Dirac-Kohn-Sham/charge-displacement study, The Journal of Chemical Physics 143, 024307, 8 pp. (2015), DOI: 10.1063/1.4926533

  35. Urzúa-Leiva R A, Rampino S*, Arratia-Perez R, Mosconi E, Pastore M, De Angelis F, Thermal fluctuations on Förster resonance energy transfer in dyadic solar cell sensitizers: a combined ab initio molecular dynamics and TDDFT investigation, The Journal of Physical Chemistry C 119, 16490-16499 (2015), DOI: 10.1021/acs.jpcc.5b04921

  36. Bistoni G, Rampino S*, Tarantelli F, Belpassi L, Charge-displacement analysis via natural orbitals for chemical valence: charge transfer effects in coordination chemistry, The Journal of Chemical Physics 142, 084112, 9 pp. (2015), DOI: 10.1063/1.4908537

  37. Rampino S*, Belpassi L, Tarantelli F, Storchi L, Full parallel implementation of an all-electron four-component Dirac-Kohn-Sham program, Journal of Chemical Theory and Computation 10, 3766-3776 (2014), DOI: 10.1021/ct500498m

  38. Laganà A, Rampino S*, A grid empowered virtual versus real experiment for the barrierless Li + FH → LiF + H reaction, Lecture Notes in Computer Science 8579, 571-584 (2014), DOI: 10.1007/978-3-319-09144-0_39

  39. Ciancaleoni G, Rampino S, Zuccaccia D, Tarantelli F, Belanzoni P, Belpassi L, An ab initio benchmark and DFT validation study on Gold(I)-catalyzed hydroamination of alkynes, Journal of Chemical Theory and Computation 10, 1021-1034 (2014), DOI: 10.1021/ct400980w

  40. Rossi E, Evangelisti S, Laganà A, Monari A, Rampino S , Verdicchio M, Baldridge K, Bendazzoli G L, Borini S, Cimiraglia R, Angeli C, Kallay P, Lüthi H P, Ruud K, Sanchez-Marin J, Scemama A, Szalay P, Tajti A, Code Interoperability and standard Data Formats in Quantum Chemistry and Quantum Dynamics: the Q5/D5cost Data Model, Journal of Computational Chemistry 35, 611-621 (2014), DOI: 10.1002/jcc.23492

  41. Storchi L, Rampino S, Belpassi L, Tarantelli F, Quiney H, Efficient parallel all-electron four-component Dirac-Kohn-Sham program using a distributed matrix approach II, Journal of Chemical Theory and Computation 9, 5356-5364 (2013), DOI: 10.1021/ct400752s

  42. Rampino S*, Faginas Lago N, Laganà A, Huarte-Larrañaga F, An extension of the Grid Empowered Molecular Simulator to quantum reactive scattering, Journal of Computational Chemistry 33, 708-714 (2012), DOI: 10.1002/jcc.22878

  43. Rampino S*, Laganà A, Bond Order uniform grids for quantum reactive scattering, International Journal of Quantum Chemistry 112, 1818-1828 (2012), DOI: 10.1002/qua.23058

  44. Rampino S*, Monari A, Evangelisti S, Rossi E, Laganà A, A priori modeling of chemical reactions on computational grid platforms: workflows and data models, Chemical Physics 398, 192-198 (2012), DOI: 10.1016/j.chemphys.2011.04.028

  45. Rampino S*, Pirani F, Garcia E, Laganà A, A study of the impact of long range interactions on the reactivity of N + N2 using the Grid Enabled Molecular Simulator, International Journal of Grid and Web Services 6, 196-212 (2010), DOI: 10.1504/IJWGS.2010.033792

  46. Laganà A, Costantini A, Gervasi O, Faginas Lago N, Manuali C, Rampino S, COMPCHEM: progress towards GEMS a Grid Empowered Molecular Simulator and beyond, Journal of Grid Computing 8, 571-586 (2010), DOI: 10.1007/s10723-010-9164-x

  47. Rampino S*, Garcia E, Pirani F, Laganà A, Accurate quantum dynamics on Grid platforms: some effects of long range interactions on the reactivity of N + N2, Lecture Notes in Computer Science 6019, 1-12 (2010), DOI: 10.1007/978-3-642-12189-0_1

  48. Manuali C, Laganà A, Rampino S, GriF: a Grid Framework for a Web Service approach to reactive scattering, Computer Physics Communications 181, 1179-1185 (2010), DOI: 10.1016/j.cpc.2010.03.001

  49. Rampino S*, Skouteris D, Laganà A, Microscopic branching processes: the O + O2 reaction and its relaxed potential representations, International Journal of Quantum Chemistry 110, 358-367 (2010), DOI: 10.1002/qua.22199

  50. Rampino S*, Skouteris D, Laganà A, The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients, Theoretical Chemistry Accounts 123, 249-256 (2009), DOI: 10.1007/s00214-009-0524-1

  51. Rampino S, Skouteris D, Laganà A, Garcia E, Saracibar A, A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces, Physical Chemistry Chemical Physics 11, 1752-1757 (2009), DOI: 10.1039/b818902a

  52. Laganà A, Faginas Lago N, Rampino S, Huarte Larrañaga F, Garcia E, Thermal rate coefficients in collinear versus bent transition state reactions: the N + N2 case study, Physica Scripta 78, 058116 (9pp) (2008), DOI: 10.1088/0031-8949/78/05/058116

  53. Rampino S*, Skouteris D, Laganà A, Garcia E, A comparison of the isotope effect for the N + N2 reaction calculated on two potential energy surfaces, Lecture Notes in Computer Science 5072, 1081-1093 (2008), DOI: 10.1007/978-3-540-69839-5_82

Other publications:

  1. Faginas Lago N, Laganà A, Rampino S, Foreword, VIRT&L-COMM 14, 14-2018.1, 2 pp. (2018), ISSN: 2279-8773

  2. Rampino S*, CUBES: a library and a program suite for manipulating orbitals and densities, VIRT&L-COMM 7, 7-2015.6, 2 pp. (2015), ISSN: 2279-8773

  3. Laganà A, Manuali C, Pacifici L, Rampino S, Costantini A, A new bottom up approach to the CMMST-VRE, VIRT&L-COMM 7, 7-2015.8, 12 pp. (2015), ISSN: 2279-8773

  4. Laganà A, Rampino S, General Chemistry on ICT Supports for School Teachers (TFA 2011-2012), VIRT&L-COMM 3, 3-2013.2, 1 p. (2013), ISSN: 2279-8773

  5. Laganà A, Manuali C, Rampino S, Costantini A, Rossi E, Carpené M, Ghiselli A, Cecchi M, High Performance Grid Computing: getting HPC and HTC all together, Proceedings of the EGI Community Forum 2012 / EMI Second Technical Conference, PoS(EGICF12-EMITC2)144 (2012), ISSN: 1824-8039

  6. Costantini A, Murri R, Maffioletti S, Rampino S, Laganà A, A Grid execution model for Computational Chemistry Applications using the GC3Pie framework and AppPot, Proceedings of the EGI Community Forum 2012 / EMI Second Technical Conference, PoS(EGICF12-EMITC2)058 (2012), ISSN: 1824-8039

  7. Rampino S*, Burghardt I, Laganà A, Bond Order coordinates for quantum reactive scattering: diatomic eigenvalue problem for collinear H + H2, Science and Supercomputing in Europe - research highlights 2010, 44 (2011), ISBN: 978-88-86037-24-2

  8. Rampino S*, Monari A, Evangelisti S, Rossi E, Ruud K, Laganà A, A priori modeling of chemical reactions on a grid based virtual laboratory, Proceedings of the Cracow Grid Workshop CGW09, 164-171 (2010), ISBN: 978-83-61433-01-9

  9. Rampino S*, Laganà A, Ferraro G, Lawley K, Time dependent quantum scattering using nonorthogonal coordinates - Parallel approach to the collinear A + BC → AB + C reaction, Science and Supercomputing in Europe - research highlights 2009, 23 (2010), ISBN: 978-88-86037-23-5

(c) Sergio Rampino 2015-22.

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