Publications

Generated automatically from Scopus/Crossref. Numbered as in the CV -- most recent has the highest number.

This list is generated automatically and not reviewed by hand. It may contain errors — let me know if you spot one.

Citations received per calendar year, across all papers regardless of when each was published. Source: OpenAlex.

2026

74. J. Tchamgouea; B.Y.G. Mountessou; T.Y.D. Yepdjou; A. Trucksess; L.v. Geelen; K.J.N. Tchoffo; M.B.T. Tchatat; S. Veglianti; D. Padula; A. Ahmed; R. Kalscheuer; S.F. Kouam Sterol-like natural products and other secondary metabolites with antimicrobial and antiplasmodial activities from Penicillium tanzanicum. RSC Adv. 2026, submitted.
73. M. Bauer; E. Didier; J.P.F. Assunção; L. Richeboeuf; F. Nüesch; D. Rentsch; D. Padula,*; R. Hany Donor–specific photoisomerization in visible squaraine dyes regulates the fluorescence quantum yield over two orders of magnitude. Sci. Technol. Adv. Mater. 2026, submitted.
72. Ö.H. Omar; D. Padula; K. Morrison; A.C. Krzystof Pawłak; D. Havasi; A. Troisi Breaking the Digital-Physical Barrier in Organic Electronics Materials Discovery: Application to Finding Anti-Kasha Molecules. Digit. Discov. 2026, \href{https://doi.org/10.26434/chemrxiv-2025-5z172}{submitted}. DOI
71. V. Lafranconi; S. Mallick; L. Nauta; L. Inzko; J. Hönigsberger; D. Babic; B. Schlemmer; D. Padula; H. Amenitsch; T. Rath; G. Trimmel Three-step synthesis toward fluorene-based non-fused-ring acceptors for organic solar cells. Chem. Eur. J. 2026, e70952. DOI
70. S. Giannini; A. Segalina; D. Padula; M. Cantina; M. Pastore; G. Prampolini; F. Santoro Delocalization versus Coherence under Vibrational and Environmental Disorder in Photoexcited Supramolecular Aggregates. J. Am. Chem. Soc. 2026, 148, 3788-3800. DOI
69. M. Zechner; S. Mallick; M. Schmallegger; D. Padula; T. Rath; G. Trimmel Organic luminescent radicals with blue-green emission for organic light-emitting diodes. Dyes Pigm. 2026, 246, 113329. DOI

2025

76. R.E. Daoud; S. Veglianti; A. Piras; A. Semmeq; S. Giannini; G. Prampolini; D. Padula,* Correction to “A Set of Quantum-Mechanically Derived Force Fields for Natural and Synthetic Retinal Photoswitches”. Journal of Chemical Theory and Computation 2025, 21, 6239–6239. DOI
75. L. Barneschi; D. Padula,* Foreword to the special collection “machine learning meets quantum chemistry”. Theoretical Chemistry Accounts 2025, 144. DOI
68. A. Landi; F. Ambrosio; A. Leo; D. Padula; G. Prampolini; A. Peluso Effect of Thermal Disorder on the Electronic Structure and the Charge Mobility of Acenes. J. Mater. Chem. C 2025, 13, 23855-23869. DOI
67. E. Salvi; G. Agostini; S. Veglianti; G. Juliani Costa; L. De Vico; D. Padula,*; C. Guido On the role of electronic correlation and state-specific environment polarization in Singlet–Triplet gap inversion. J. Comput. Chem. 2025, 46, e70267. DOI
66. M. Cantina; D. Padula; A. Segalina; S. Giannini; F. Santoro; G. Prampolini; M. Pastore Anticooperative Self-Assembly of Perylene Diimide Dyes in Water Unveiled by Advanced Molecular Dynamics Simulations. Nanoscale 2025, 17, 23626–23641. DOI
65. A. Altinier; E. Machalska; I. Fortunati; M. Raulin; C. Zonta; G. Mazzeo; G. Longhi; M. Fusè; K. Wurst; S. Veglianti; L. De Vico; D. Padula,* Circularly Polarised Luminescence from an Inverted Singlet-Triplet Chiral Dye. J. Am. Chem. Soc. 2025, 147, 32357–32364. DOI
64. S. Veglianti; A. Michieletti; D. Padula,* Towards Circularly Polarised Luminescence from Inherently Chiral Inverted Singlet-Triplet Chromophores. ACS Mater. Lett. 2025, 7, 3220–3226. DOI
63. R. Daoud; S. Veglianti; A. Piras; A. Semmeq; S. Giannini; G. Prampolini; D. Padula,* A Set of Quantum–Mechanically Derived Force Fields for Natural and Synthetic Retinal Photoswitches. J. Chem. Theory Comput. 2025, 21, 4661–4673. DOI
62. S. Giannini; P. Martínez; A. Semmeq; J. Gálvez; A. Piras; A. Landi; D. Padula; J. Vilhena; J. Cerezo; G. Prampolini JOYCE3.0: A General Protocol for the Specific Parametrization of Accurate Intramolecular Quantum Mechanically Derived Force Fields. J. Chem. Theory Comput. 2025, 21, 3156–3175. DOI
61. D. Padula,*; L. Barneschi; A. Landi Multiscale Modeling of Charge Transport in Organic Semiconductors: Assessing the Validity of the Harmonic Approximation for Low-Frequency Vibrations. J. Phys. Chem. C 2025, 129, 784–792. DOI
60. R. Daoud; A. Orlando; A. Rampino; M. Tretti; M. Desando; D. Padula; T. Hansen; L. De Vico Computational Design of (B)Chl Models: Structural and Chemical Modifications toward Enriched Properties. J. Phys. Chem. B 2025, 129, 139–152. DOI

2024

78. D. Padula,* A Computational Perspective on the Reactivity of π‐spacers in Self‐Immolative Elimination Reactions. Chemistry – An Asian Journal 2024, 19. DOI
77. S. Giannini; W. Peng; L. Cupellini; D. Padula; A. Carof; J. Blumberger Publisher Correction: Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization. Nature Communications 2024, 15. DOI
59. N. Romagnoli; D. Padula,* Genesis of the Chirality of Polythiophene Aggregates from Classical Molecular Dynamics. J. Phys. Chem. C 2024, 128, 19901–19911. DOI
58. D. Padula,* Discriminating Clockwise and Counterclockwise Photoisomerization Paths in Achiral Photoswitches by Excited-State Electronic Circular Dichroism. J. Phys. Chem. B 2024, 128, 8303–8312. DOI
57. E. Ermini; A. Brai; E. Cini; F. Finetti; G. Giannini; D. Padula; L. Paradisi; F. Poggialini; L. Trabalzini; P. Tolu; M. Taddei A novel bioresponsive self-immolative spacer based on aza-quinone methide reactivity for the controlled release of thiols, phenols, amines, sulfonamides or amides. Chem. Sci. 2024, 15, 6168–6177. DOI
56. L. Barneschi; L. Rotondi; D. Padula,* Molecular Geometry Impact on Deep Learning Predictions of Inverted Singlet–Triplet Gaps. J. Phys. Chem. A 2024, 128, 2417–2426. DOI
55. D. Padula,* A computational perspective on the reactivity of $pi$–spacers in self–immolative elimination reactions. Chem. Asian J. 2024, 19, e202400010. DOI
54. M. Sedghi; C. Vael; W. Hu; M. Bauer; D. Padula; A. Landi; M. Lukovic; M. Diethelm; G. Wetzelaer; P.W.M. Blom; F. Nüesch; R. Hany Formation of electron traps in semiconducting polymers via a slow triple-encounter between trap precursor particles. Sci. Technol. Adv. Mater. 2024, 25, 2312148. DOI
53. A. Landi; D. Padula,*; A. Peluso Fast Nonradiative Decay Paths in Organic Solar Cells: Implications for Designing More Efficient Photovoltaic Systems. ACS Appl. Energy Mater. 2024, 7, 707–714. DOI

2023

52. Ö.H. Omar; X. Xie; A. Troisi; D. Padula,* Identification of Unknown Inverted Singlet-Triplet Cores by High–Throughput Virtual Screening. J. Am. Chem. Soc. 2023, 145, 19790–19799. DOI
51. D. Padula,*; L. Barneschi; A. Peluso; T. Cinaglia; A. Landi Towards a fast machine-learning-assisted prediction of the mechanoelectric response in organic crystals. J. Mater. Chem. C 2023, 11, 12297–12306. DOI
50. D. Padula,*; A. Landi; G. Prampolini Assessing alkyl side chain effects on electron transport properties of Y6–derived non–fullerene acceptors. Energy Adv. 2023, 2, 1215–1224. DOI
49. G. Li Manni; I.F. Galván; A. Alavi; F. Aleotti; F. Aquilante; J. Autschbach; D. Avagliano; A. Baiardi; J. J. Bao; S. Battaglia; L. Birnoschi; A. Blanco-González; S.I. Bokarev; R. Broer; R. Cacciari; P.B. Calio; R.K. Carlson; R.C. Couto; L. Cerdán; L.F. Chibotaru; N.F. Chilton; J.R. Church; I. Conti; S. Coriani; J. Cuéllar-Zuquin; R.E. Daoud; N. Dattani; P. Decleva; C.d. Graaf; M.G. Delcey; L. De Vico; W. Dobrautz; S.S. Dong; R. Feng; N. Ferré; M. Filatov(Gulak); L. Gagliardi; M. Garavelli; L. González; Y. Guan; M. Guo; M.R. Hennefarth; M.R. Hermes; C.E. Hoyer; M. Huix-Rotllant; V.K. Jaiswal; A. Kaiser; D.S. Kaliakin; M. Khamesian; D.S. King; V. Kochetov; M. Krośnicki; A.A. Kumaar; E.D. Larsson; S. Lehtola; M. Lepetit; H. Lischka; P.L. R\'ios; M. Lundberg; D. Ma; S. Mai; P. Marquetand; I.C.D. Merritt; F. Montorsi; M. Mörchen; A. Nenov; V.H.A. Nguyen; Y. Nishimoto; M.S. Oakley; M. Olivucci; M. Oppel; D. Padula; R. Pandharkar; Q.M. Phung; F. Plasser; G. Raggi; E. Rebolini; M. Reiher; I. Rivalta; D. Roca-Sanjuán; T. Romig; A.A. Safari; A. Sánchez-Mansilla; A.M. Sand; I. Schapiro; T.R. Scott; J. Segarra-Mart\'i; F. Segatta; D. Sergentu; P. Sharma; R. Shepard; Y. Shu; J.K. Staab; T.P. Straatsma; L.K. Sørensen; B.N.C. Tenorio; D.G. Truhlar; L. Ungur; M. Vacher; V. Veryazov; T.A. Voss; O. Weser; D. Wu; X. Yang; D. Yarkony; C. Zhou; J. Zobel; R. Lindh The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. J. Chem. Theory Comput. 2023, 19, 6933–6991. DOI
48. L. Pedraza-González; L. Barneschi; M. Marszałek; D. Padula; L. De Vico; M. Olivucci Automated QM/MM Screening of Rhodopsin Variants with Enhanced Fluorescence. J. Chem. Theory Comput. 2023, 19, 293–310. DOI

2022

47. R. Palombo; L. Barneschi; L. Pedraza-González; D. Padula; I. Schapiro; M. Olivucci Retinal chromophore charge delocalization and confinement explain the extreme photophysics of Neorhodopsin. Nat. Commun. 2022, 13, 6652. DOI
46. L. Barneschi; E. Marsili; L. Pedraza-González; D. Padula; L.D. Vico; D. Kaliakin; A. Blanco-González; N. Ferré; M. Huix-Rotllant; M. Filatov; M. Olivucci On the fluorescence enhancement of arch neuronal optogenetic reporters. Nat. Commun. 2022, 13, 6432. DOI
45. S. Giannini; W. Peng; L. Cupellini; D. Padula; A. Carof; J. Blumberger Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization. Nat. Commun. 2022, 13, 2755. DOI
44. Ö.H. Omar; T. Nematiaram; A. Troisi; D. Padula,* Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds. Sci. Data 2022, 9, 54. DOI
43. L. Greff da Silveira; P.R. Livotto; D. Padula; J. Vilhena; G. Prampolini Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter. J. Chem. Theory Comput. 2022, 18, 6905–6919. DOI
42. F. Scorzelli; G. Tassone; D. Padula,*; M. Zacchè Mechanistic Aspects of the Asymmetric Transfer Hydrogenation in the Manufacture of Noradrenaline. Eur. J. Org. Chem. 2022, 2022, e202200490. DOI
41. A. Landi; D. Padula,* Optimising conformational effects on thermally activated delayed fluorescence. J. Mater. Chem. C 2022, 10, 10699–10707. DOI
40. L. Pedraza-González; L. Barneschi; D. Padula; L. De Vico; M. Olivucci Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol. Top. Curr. Chem. 2022, 380, 21. DOI

2021

39. A. Landi; D. Padula,* Multiple charge separation pathways in new-generation non-fullerene acceptors: a computational study. J. Mater. Chem. A 2021, 9, 24849–24856. DOI
38. A. Devižis; A. Gelzinis; J. Chmeliov; M. Diethelm; L. Endriukaitis; D. Padula; R. Hany Carrier Tunneling from Charge Transfer States in Organic Photovoltaic Cells. Adv. Funct. Mater. 2021, 31, 2102000. DOI
37. Z. Zhao; Ö.H. Omar; D. Padula; Y. Geng; A. Troisi Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds. J. Phys. Chem. Lett. 2021, 12, 5009–5015. DOI
36. T. Nematiaram; D. Padula; A. Troisi Bright Frenkel Excitons in Molecular Crystals: A Survey. Chem. Mater. 2021, 33, 3368–3378. DOI
35. K. Zhao; Ö.H. Omar; T. Nematiaram; D. Padula; A. Troisi Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donortextendashacceptor design. J. Mater. Chem. C 2021, 9, 3324–3333. DOI
34. K. Strassel; W. Hu; S. Osbild; D. Padula; D. Rentsch; S. Yakunin; Y. Shynkarenko; M. Kovalenko; F. Nüesch; R. Hany; M. Bauer Shortwave infrared-absorbing squaraine dyes for all-organic optical upconversion devices. Sci. Technol. Adv. Mater. 2021, 22, 194–204. DOI

2020

33. Ö.H. Omar; D. Padula,*; A. Troisi Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity. ChemPhotoChem 2020, 4, 5223–5229. DOI
32. T. Nematiaram; D. Padula; A. Landi; A. Troisi On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It. Adv. Funct. Mater. 2020, 30, 2001906. DOI
31. D. Padula; G. Mazzeo; E. Santoro; P. Scafato; S. Belviso; S. Superchi Amplification of the chiroptical response of UV-transparent amines and alcohols by textitN-phthalimide derivatization enabling absolute configuration determination through ECD computational analysis. Org. Biomol. Chem. 2020, 18, 2094–2102. DOI
27. K. Claridge; D. Padula; A. Troisi On the arrangement of chromophores in light harvesting complexes: chance versus design. Faraday Discuss. 2020, 221, 133–149. DOI

2019

30. D. Padula,*; A. Troisi Concurrent Optimization of Organic DonortextendashAcceptor Pairs through Machine Learning. Adv. Energy Mater. 2019, 9, 1902463. DOI
29. D. Padula,*; Ö.H. Omar; T. Nematiaram; A. Troisi Singlet fission molecules among known compounds: finding a few needles in a haystack. Energy Environ. Sci. 2019, 12, 2412–2416. DOI
28. D. Padula,*; J.D. Simpson; A. Troisi Combining electronic and structural features in machine learning models to predict organic solar cells properties. Mater. Horiz. 2019, 6, 343–349. DOI

2018

26. K. Claridge; D. Padula,*; A. Troisi How fine-tuned for energy transfer is the environmental noise produced by proteins around biological chromophores?. Phys. Chem. Chem. Phys. 2018, 20, 17279–17288. DOI
25. D. Padula; G. Pescitelli How and How Much Molecular Conformation Affects Electronic Circular Dichroism: The Case of 1,1-Diarylcarbinols. Molecules 2018, 23, 128. DOI

2017

24. D. Padula,*; M.H. Lee; K. Claridge; A. Troisi Chromophore-Dependent Intramolecular ExcitontextendashVibrational Coupling in the FMO Complex: Quantification and Importance for Exciton Dynamics. J. Phys. Chem. B 2017, 121, 10026–10035. DOI
23. R.P. Fornari; P. Rowe; D. Padula; A. Troisi Importance and Nature of Short-Range Excitonic Interactions in Light Harvesting Complexes and Organic Semiconductors. J. Chem. Theory Comput. 2017, 13, 3754–3763. DOI
22. A. Kuzmich; D. Padula; H. Ma; A. Troisi Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells. Energy Environ. Sci. 2017, 10, 395–401. DOI
21. D. Padula,*; J. Cerezo; G. Pescitelli; F. Santoro The shape of the electronic circular dichroism spectrum of (2,6-dimethylphenyl)(phenyl)methanol: interplay between conformational equilibria and vibronic effects. Phys. Chem. Chem. Phys. 2017, 19, 32349–32360. DOI

2016

20. D. Padula; S. Jurinovich; L. Di Bari; B. Mennucci Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum. Chem. Eur. J. 2016, 22, 17011–17019. DOI
19. D. Padula; L. Di Bari; G. Pescitelli The ``Case of Two Compounds with Similar Configuration but Nearly Mirror Image CD Spectra'' Refuted. Reassignment of the Absolute Configuration of textitN-Formyl-3',4'-dihydrospiro[indan-1,2'(1'textitH)-pyridine]. J. Org. Chem. 2016, 81, 7725–7732. DOI
18. M. Enamullah; G. Makhloufi; R. Ahmed; B.A. Joy; M.A. Islam; D. Padula; H. Hunter; G. Pescitelli; C. Janiak Synthesis, X-ray, and Spectroscopic Study of Dissymmetric Tetrahedral Zinc(II) Complexes from Chiral Schiff Base Naphthaldiminate Ligands with Apparent Exception to the ECD Exciton Chirality. Inorg. Chem. 2016, 55, 6449–6464. DOI
17. D. Padula; F. Santoro; G. Pescitelli A simple dimeric model accounts for the vibronic ECD spectra of chiral polythiophenes in their aggregated states. RSC Adv. 2016, 6, 37938–37943. DOI

2015

16. D. Padula; I.R. Lahoz; C. D\'iaz; F.E. Hernández; L. Dihspace0.25emBari; A. Rizzo; F. Santoro; M.M. Cid A Combined Experimental-Computational Investigation to Uncover the Puzzling (Chiro-)optical Response of Pyridocyclophanes: One- and Two-Photon Spectra. Chem. Eur. J. 2015, 21, 12136–12147. DOI
15. A. Schmitt; B. Chatelet; D. Padula; L. Di Bari; J. Dutasta; A. Martinez Diastereoselective recognition of $p̆alpha$-mannoside by hemicryptophane receptors. New J. Chem. 2015, 39, 1749–1753. DOI
14. B. Chatelet; L. Joucla; D. Padula; L.D. Bari; G. Pilet; V. Robert; V. Dufaud; J. Dutasta; A. Martinez Remote Control of Helical Chirality: Thermodynamic Resolution of a Racemic Mixture of CTV Units by Remote Stereogenic Centers. Org. Lett. 2015, 17, 500–503. DOI

2014

13. V. Andrushchenko; D. Padula; E. Zhivotova; S. Yamamoto; P. Bouř Magnetic Circular Dichroism of Porphyrin Lanthanide M$^3+$ Complexes. Chirality 2014, 26, 655–662. DOI
11. A. Schmitt; O. Perraud; E. Payet; B. Chatelet; B. Bousquet; M. Valls; D. Padula; L. Di Bari; J. Dutasta; A. Martinez Improved hemicryptophane hosts for the stereoselective recognition of glucopyranosides. Org. Biomol. Chem. 2014, 12, 4211–4217. DOI

2013

12. D. Padula; S. Di Pietro; M.A.M. Capozzi; C. Cardellicchio; G. Pescitelli Strong Intermolecular Exciton Couplings in Solid-State Circular Dichroism of Aryl Benzyl Sulfoxides. Chirality 2013, 26, 462–470. DOI
10. P. Scafato; F. Caprioli; L. Pisani; D. Padula; F. Santoro; G. Mazzeo; S. Abbate; F. Lebon; G. Longhi Combined use of three forms of chiroptical spectroscopies in the study of the absolute configuration and conformational properties of 3-phenylcyclopentanone, 3-phenylcyclohexanone, and 3-phenylcycloheptanone. Tetrahedron 2013, 69, 10752–10762. DOI
9. D. Padula; D. Picconi; A. Lami; G. Pescitelli; F. Santoro Electronic Circular Dichroism in Exciton-Coupled Dimers: Vibronic Spectra from a General All-Coordinates Quantum-Dynamical Approach. J. Phys. Chem. A 2013, 117, 3355–3368. DOI
8. G. Pescitelli; D. Padula; F. Santoro Intermolecular exciton coupling and vibronic effects in solid-state circular dichroism: a case study. Phys. Chem. Chem. Phys. 2013, 15, 795–802. DOI
7. H. Liu; X. Yu; D. Padula; G. Pescitelli; Z. Lin; F. Wang; K. Ding; M. Lei; J. Gao Lignans from Schisandra sphenathera Rehd. et Wils. and semisynthetic schisantherin A analogues: Absolute configuration, and their estrogenic and anti-proliferative activity. Eur. J. Med. Chem. 2013, 59, 265–273. DOI

2012

6. D. Padula; L. Di Bari; F. Santoro; H. Gerlach; A. Rizzo Analysis of the Electronic Circular Dichroism Spectrum of (-)-[9](2,5)Pyridinophane. Chirality 2012, 24, 994–1004. DOI

2011

5. M. Barbero; S. Bazzi; S. Cadamuro; L. Di Bari; S. Dughera; G. Ghigo; D. Padula; S. Tabasso Synthesis of 3-aryl-4-methyl-1,2-benzenedisulfonimides, new chiral Brønsted acids. A combined experimental and theoretical study. Tetrahedron 2011, 67, 5789–5797. DOI
4. J.H. Cardellina; R.C. Vieira; V. Eccard; J. Skerry; V. Montgomery; Y. Campbell; V. Roxas-Duncan; W. Leister; C.A. LeClair; D. J. Maloney; D. Padula; G. Pescitelli; I. Khavrutskii; X. Hu; A. Wallqvist; L.A. Smith Separation of Betti Reaction Product Enantiomers: Absolute Configuration and Inhibition of Botulinum Neurotoxin A. ACS Med. Chem. Lett. 2011, 2, 396–401. DOI
3. I. Ahmed; H. Hussain; B. Schulz; S. Draeger; D. Padula; G. Pescitelli; T.v. Ree; K. Krohn Three New Antimicrobial Metabolites from the Endophytic Fungus Phomopsis sp.. Eur. J. Org. Chem. 2011, 2011, 2867–2873. DOI
2. I.N. Siddiqui; A. Zahoor; H. Hussain; I. Ahmed; V.U. Ahmad; D. Padula; S. Draeger; B. Schulz; K. Meier; M. Steinert; T. Kurtán; U. Flörke; G. Pescitelli; K. Krohn Diversonol and Blennolide Derivatives from the Endophytic Fungus Microdiplodia sp.: Absolute Configuration of Diversonol. J. Nat. Prod. 2011, 74, 365–373. DOI

2008

1. S. Tartaglia; D. Padula; P. Scafato; L. Chiummiento; C. Rosini A Chemical/Computational Approach to the Determination of Absolute Configuration of Flexible and Transparent Molecules: Aliphatic Diols As a Case Study. J. Org. Chem. 2008, 73, 4865–4873. DOI

*: corresponding author papers.