Publications
In submission
Articles in peer-review journals
2023
43. . Cuéllar-Zuquin, I. Fdez Galván, I. Rivalta, F. Aquilante, M. Garavelli, R. Lindh and J. Segarra-Martí, Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size, ChemRxiv 10.26434/chemrxiv-2023-m5s0w (2023).
42. G. Li Manni, I. Fdez. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. J. Bao, S. Battaglia, L. Birnoschi, S. I. Bokarev, R. Broer, R. Cacciari, P. Calio, R. K. Carlson, R. Carvalho Couto, L. Cerdán, N. F. Chilton, J. R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. E. Daoud, N. Dattani, P. Decleva, C. de Graaf, M. G. Delcey, L. De Vico, W. Dobrautz, S. S. Dong, R. Feng, L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. R. Hennefarth, M. R. Hermes, C. E. Hoyer, V. K. Jaiswal, A. Kaiser, M. Khamesian, D. S. King, V. Kochetov, M. Krosnicki, A. A. Kumaar, E. D. Larsson, S. Lehtola, M.-B. Lepetit, H. Lischka, P. López Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand, I. C. D. Merritt, F. Montorsi, M. Mörchen, A. Nenov, Y. Nishimoto, M. S. Oakley, 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-Martí, F. Segarra, D.-C. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. K. Staab, T. P. Straatsma, L. K. Sorensen, B. N. C. Tenorio, D. G. Truhlar, M. Vacher, V. Veryazov, T. A. Voss, O. Weser, D. Wu, D. Yarkony, C. Zhou, J. P. Zobel and R. Lindh, The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry, J.Chem. Theory Comput. DOI: 10.1021/acs.jctc.3c00182 (2023). Available as preprint: 10.26434/chemrxiv-2023-b7f0j.
2022
41. J. Segarra-Martí, T. Tran and M. J. Bearpark, 3-Methylation alters excited state decay in photoionised uracil, Phys. Chem. Chem. Phys. 24, 27038-27046 (2022). Selected for the 2022 PCCP HOT Article collection.
2021
40. H. H. S. Chan, N. Fitzpatrick, J. Segarra-Martí, M. J. Bearpark and D. P. Tew, Molecular Excited State Calculations with Adaptive Wavefunctions on a Quantum Eigensolver Emulation: Reducing Circuit Depth and Separating Spin States, Phys. Chem. Chem. Phys. DOI:10.1039/D1CP02227J (2021). Available as preprint: arXiv:2105.10275 [quant-ph] (2021).
39. J. Segarra-Martí, S. M. Nouri and M. J. Bearpark, Modelling photoionisations in tautomeric DNA nucleobase derivatives 7H-adenine and 7H-guanine: ultrafast decay and photostability, Photochem 1(2), 287-301 (2021).
38. J. Segarra-Martí and M. J. Bearpark, Modelling photoionisation in isocytosine: potential formation of longer-lived excited state cations in its keto form, ChemPhysChem 21(21), 2172-2181 (2021). Featured as Front Cover and Cover Profile.
2020
37. V. K. Jaiswal, J. Segarra-Martí, E. Zvereva, M. Marazzi, A. Monari, X. Assfeld, M. Garavelli and I. Rivalta, First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases, Phys. Chem. Chem. Phys. 22, 15496-15508 (2020).
36. F. Aquilante, J. Autschbach, A. Baiardi, V. Borin, I. Conti, L. De Vico, M. Delcey, I. Fdez. Galván, M. Garavelli, N. Ferré, L. Freitag, S. Knecht, E. D. Larsson, R. Lindh, M. Lundberg, P.A. Malmqvist, A. Nenov, J. Norell, M. Odelius, M. Olivucci, T. B. Pedersen, L. Pedraza-González, K. Pierloot, Q. M. Phung, M. Reiher, I. Schapiro, J. Segarra-Martí, F. Segatta, L. Seijo, S. Sen, D.-C. Sergentu, C. J. Stein, M. Vacher, A. Valentini and V. Veryazov, Modern quantum chemistry with [Open]Molcas, J. Chem. Phys. 152, 214117 (2020).
35. J. Segarra-Martí, F. Segatta, T. A. Mackenzie, A. Nenov, I. Rivalta, M. J. Bearpark and M. Garavelli, Modelling Multidimensional Spectral Lineshapes from First-Principles: Application to Water-Solvated Adenine, Faraday Discuss. 221, 219-244 (2020).
2019
34. T. Tran, J. Segarra-Martí, M. J. Bearpark and M. A. Robb, Molecular Vertical Excitation Energies Studied with First Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States, J. Phys. Chem. A 123, 5223-5230 (2019).
33. J. Segarra-Martí, T. Tran and M. J. Bearpark, Computing the ultrafast and radiationless electronic excited state decay of cytosine and 5-methyl-cytosine cations: uncovering the role of dynamic electron correlation, ChemPhotoChem 3, 856-865 (2019).
32. L. Martínez-Fernández, K. Gavvala, R. Sharma, P. Didier, L. Richert, J. Segarra-Martí, M. Mori, Y. Mely and R. Improta, Excited state dynamics of thienoguanosine, an isomorphic highly fluorescent analogue of guanosine, Chem. Eur. J. 25, 7375-7386 (2019).
31. J. Segarra-Martí, T. Tran and M. J. Bearpark, Ultrafast and Radiationless Electronic Excited State Decay of Uracil and Thymine Cations: Computing The Effects of Dynamic Electron Correlation, Phys. Chem. Chem. Phys. 21, 14322-14330 (2019).
2018
30. O. Weingart, A. Nenov, P. Altoé, I. Rivalta, J. Segarra-Martí, I. Dokukina and M. Garavelli, COBRAMM 2.0 − A Software Interface for Tailoring Molecular Electronic Structure Calculations and Running Nano- Scale (QM/MM) Simulations, J. Mol. Model. 24, 271 (2018).
29. J. Segarra-Martí, E. Zvereva, M. Marazzi, J. Brazard, E. Dumont, X. Assfeld, J. Léonard, S. Haacke, A. Monari, M. Garavelli and I. Rivalta, Resolving the singlet excited states manifold of benzophenone by first-principles simulations and ultrafast spectroscopy, J. Chem. Theory Comput. 14, 2570-2585 (2018).
28. A. Nenov, R. Borrego-Varillas, A. Oriana, L. Ganzer, F. Segatta, I. Conti, J. Segarra-Martí, J. Omachi, M. Dapor, S. Taioli, C. Manzoni, S. Mukamel, G. Cerullo and M. Garavelli , UV-light induced vibrational coherences, the key to understand Kasha rule violation in trans-azobenzene, J. Phys. Chem. Lett. 9, 1534-1541 (2018).
27. A. J. Pepino, J. Segarra-Martí, A. Nenov, I. Rivalta, R. Improta and M. Garavelli, UV-Induced Long- Lived Decays In Solvated Pyrimidine Nucleosides Resolved at the MS-CASPT2/MM Level, Phys. Chem. Chem. Phys. 20, 6877-6890 (2018).
26. J. Segarra-Martí, A. J. Pepino, A. Nenov, S. Mukamel, M. Garavelli and I. Rivalta, The highly excited state manifold of Guanine: calibration for non-linear electronic spectroscopy simulations, Theor. Chem. Acc. 137, 47 (2018).
25. E. Zvereva, J. Segarra-Martí, M. Marazzi, J. Brazard, A. Nenov, O. Weingart, J. Léonard, M. Garavelli I. Rivalta, E. Dumont, X. Assfeld, S. Haacke and A. Monari, The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone, Photochem. Photobiol. Sci. 17, 323-331 (2018).
24. J. Segarra-Martí, M. Garavelli and F. Aquilante, Converging Many-Body Correlation Energies by Means of Sequence Extrapolation, J. Chem. Phys. 148, 034107 (2018).
23. J. Segarra-Martí, V. K. Jaiswal, A. J. Pepino, A. Nenov, A. Giussani, S. Mukamel, M. Garavelli and I. Rivalta, Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates, Faraday Discuss. 207, 233-250 (2018).
2017
22. L. Martínez-Fernández, A. J. Pepino, J. Segarra-Martí, J. Jovaisaite, I. Vayà, A. Nenov, D. Markovitsi, T. Gustavsson, A. Banyasz, M. Garavelli and R. Improta, The Photophysics of Deoxycytidine and 5-Methyl- deoxycytidine in Solution: a comprehensive picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy, J. Am. Chem. Soc. 139, 7780-7791 (2017).
21. A. J. Pepino, J. Segarra-Martí, A. Nenov, R. Improta and M. Garavelli, Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides, J. Phys. Chem. Lett. 8, 1777-1783 (2017).
2016
20. J. Segarra-Martí, A. Francés-Monerris, D. Roca-Sanjuán and M. Merchán, Assessment of the potential energy hypersurfaces in thymine within multiconfigurational theory: CASSCF vs CASPT2, Molecules 21, 1666 (2016).
19. L. Martínez-Fernández, A. J. Pepino, J. Segarra-Martí, A. Banyasz, M. Garavelli and R. Improta, Computing the absorption and emission spectra of 5MethylCytosine in different solvents: a test case for different solvation models, J. Chem. Theory Comput. 12, 4430-4439 (2016).
18. M. D. Weber, J. E. Wittmann, A. Burger, Baris Malcioglu, J. Segarra-Martí, A. Hirsch, P. B. Coto, M. Bockstedte and R. D. Costa, From White to Red: Electric-field Dependent Chromaticity of Light-Emitting Electrochemical Cells based on Archetypal Porphyrins, Adv. Funct. Mater. 26, 6737-6750 (2016).
17. Q. Li, A. Giussani, J. Segarra-Martí, A. Nenov, I. Rivalta, A. A. Voityuk, S. Mukamel, D. Roca-Sanjuán, M. Garavelli and L. Blancafort, 2D-UV spectroscopic fingerprints of the photoinduced decay mechanisms in solvated adenine-uracil monophosphate, Chem. Eur. J. 22, 7497-7507 (2016).
16. A. Bonvicini, B. Demoulin, A. Nenov, M. M. T. El-Tahawy, J. Segarra-Martí, A. Giussani, V. S. Batista, M. Garavelli and I. Rivalta, Vision in the ultraviolet: photophysical properties of retinal unprotonated Schiff-base in Siberian Hamster cone pigment, Theor. Chem. Acc. 135, 110 (2016).
15. A. Giussani, J. Segarra-Martí, A. Nenov, I. Rivalta, A. Tolomelli, S. Mukamel and M. Garavelli, Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra, Theor. Chem. Acc. 135, 121 (2016).
14. A. Francés-Monerris, J. Segarra-Martí, M. Merchán and D. Roca-Sanjuán, Theoretical study on the excited- state π-stacking versus intermolecular hydrogen-transfer processes in the Guanine-Cytosine/Cytosine trimer, Theor. Chem. Acc. 135, 31 (2016).
13. F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. Li Manni, H. Lischka, D. Ma, P. A. Malmqvist, T. Muller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata and R. Lindh, Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table, J. Comp. Chem. 37, 506-541 (2016).
PostPrint
2015
12. A. Francés-Monerris, J. Segarra-Martí, M. Merchán and D. Roca-Sanjuán, Complete-active-space second- order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV), J. Chem. Phys. 143, 215101 (2015).
11. J. Segarra-Martí, M. Garavelli and F. Aquilante, Multiconfigurational second-order perturbation theory with frozen natural orbitals extended to the treatment of photochemical problems, J. Chem. Theory Comput. 8, 3772-3784 (2015).
10. A. Nenov, A. Giussani, J. Segarra-Martí, V. K. Jaiswal, I. Rivalta, G. Cerullo, S. Mukamel and M. Garavelli, Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy, J. Chem. Phys. 142, 212443 (2015).
9. S. F. Altavilla, J. Segarra-Martí, A. Nenov, I. Conti, I. Rivalta and Marco Garavelli, Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate, Front. Chem. 3, 29 (2015).
8. A. Nenov, J. Segarra-Martí, A. Giussani, I. Conti, I. Rivalta, E. Dumont, V. K. Jaiswal, S. F. Altavilla, S. Mukamel and M. Garavelli, Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations, Faraday Discuss. 177, 345-362 (2015).
2014
7. J. Segarra-Martí, D. Roca-Sanjuán and M. Merchán, Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations, Entropy 16, 4101-4120 (2014).
6. J. Segarra-Martí, D. Roca-Sanjuán and M. Merchán, On the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited states, Comp. Theo. Chem. 1040, 266-273 (2014).
5. J. Segarra-Martí and P. B. Coto, A theoretical study of the intramolecular charge transfer in 4-(dimethylamino) benzethyne, Phys. Chem. Chem. Phys. 16, 25642-25648 (2014).
2013
4. J. Segarra-Martí, P. B. Coto, M. Rubio, D. Roca-Sanjuán and M. Merchán, Towards the Understanding at the Molecular Level of the Structured-Water Absorption and Fluorescence Spectra: A Fingerprint of π-Stacked Water, Mol. Phys. 111, 1308-1315 (2013).
2012
3. J. Segarra-Martí, D. Roca-Sanjuán, M. Merchán and R. Lindh, On the photophysics and photochemistry of the water dimer, J. Chem. Phys. 137, 244309 (2012).
2. I. González-Ramírez, J. Segarra-Martí, L. Serrano-Andrés, M. Merchán, M. Rubio and D. Roca-Sanjuán, On the N1-H and N3-H Bond dissociation in uracil by low energy electrons: a CASSCF/CASPT2 study, J. Chem. Theory Comput. 8, 2769-2776 (2012).
1. J. Segarra-Martí, M. Merchán and D. Roca-Sanjuán, Ab initio determination of the ionization potentials of water clusters (H2O)n (n= 2-6), J. Chem. Phys. 136, 244306 (2012).
Book Chapters
4. D. Roca-Sanjuán, J. Carmona-García, B.-W. Ding, M. Navarrete-Miguel, A. Francés-Monerris, A. Giussani, J. Segarra-Martí, A. Monari and Y.-J. Liu, Photochemistry, Chemiluminescence and Dark Photochemistry: Computational Advances, Photochemistry 48, 24-70 (2021).
3. M. Navarrete-Miguel, J. Segarra-Martí, A. Francés-Monerris, A. Giussani, P. Farahani, B.-W. Ding, A. Monari, Y.-J. Liu and D. Roca-Sanjuán, Quantum Chemistry of the Excited State: Recent Trends in Method Development and Applications, Photochemistry 46, 28-77 (2019).
2. J. Segarra-Martí, A. Nenov, S. Mukamel, M. Garavelli and I. Rivalta, Towards accurate simulations of two- dimensional electronic spectra, Top. Curr. Chem. 376, 24 (2018).
1. A. Giussani, J. Segarra-Martí, M. Merchán and D. Roca-Sanjuán, Excitation of Nucleobases from a Computational Perspective I: Reaction Paths, Top. Curr. Chem. 355, 57-97 (2015).
Conference Proceedings
6. A. M. Alvertis, W. Barford, S. Bourne-Worster, I. Burghardt, A. Chin, A. Datta, A. Dijkstra, T. Fay, H. Fielding, T. Grunbaum, S. Habershon, S. Hammes-Schiffer, S. Iyengar, A. Jones, K. Komarova, J. Léonard, Y. Litman, D. Picconi, D. Plant, A. Schile, G. Scholes, J. Segarra-Martí, F. Segatta, A. Troisi and G. Worth, Spectroscopic signatures of quantum effects: general discussion, Faraday Discuss. 221, 322-349 (2020).
5. A. M. Alvertis, W. Barford, S. Bourne-Worster, I. Burghardt, A. Datta, A. Dijkstra, T. Fay, S. Gosh, T. Grunbaum, S. Habershon, P. Hore, D. Hutchinson, S. Iyengar, A. Jones, G. Jones, K. Komarova, J. Lawrence, J. Léonard, Y. Litman, J. Mannouch, D. Manolopoulos, C. Martens, M. Mondelo-Martell, D. Picconi, D. Plant, K. Sakaushi, M. Saller, A. Schile, G. Scholes, J. Segarra-Martí, F. Segatta, A. Troisi and G. Worth, Quantum coherence in complex environments: general discussion, Faraday Discuss. 221, 168-201 (2020).
4. J. Segarra-Martí, J. Vinals, R. Ramakrishnan and A. J. Hugues, Highlights from the Faraday discussion on Photoinduced Processes in Nucleic Acids and Proteins, Chem. Comm. 54, 4207-4215 (2018).
3. A. Chattopadhyay, R. Cogdell, C. E. Crespo-Hernández, A. Datta, A. De, S. Haacke, M. Hariharan, J. Helliwell, A. Hugues, R. Improta, M. Jones, J. Joseph, T. Karsili, B. Kohler, R. Krishnan, A. Kuriakose, M. L, D. Markovitsi, H. Medhi, G. Periyasamy, P. I. Pradeepkumar, P. R. Chowdhury, M. Sarangi, I. Schapiro, G. F. X. Schertler, I. Schlichting, J. Segarra-Martí, R. Swaminathan, V. V, R. van Grondelle, R. K. Vekatraman, R. Venkatramani and A. Watts, Light induced charge and energy transport in nucleic acids and proteins: general discussion, Faraday Discuss. 207, 153-180 (2018).
2. V. Bhat, R. Cogdell, C. E. Crespo-Hernández, A. Datta, A. De, S. Haacke, J. Helliwell, R. Improta, J. Joseph, T. Karsili, B. Kohler, R. Krishnan, M. L, F. Lewis, I. Mandal, D. Markovitsi, P. P. Mishra, S. Paul, G. Periyasamy, P. I. Pradeepkumar, P. R. Chowdhury, M. Sarangi, D. Sasikumar, I. Schapiro, G. F. X. Schertler, I. Schlichting, J. Segarra-Martí, R. Swaminathan, V. V, R. van Grondelle, R. Varghese and R. Venkatramani, Photocrosslinking between nucleic acids and proteins: general discussion, Faraday Discuss. 207, 283-306 (2018).
1. A. Chandra, R. Cogdell, C. E. Crespo-Hernández, A. Datta, A. Giussani, S. Haacke, J. Helliwell, R. Improta, R. S. Jayasree, M. Jones, T. Karsili, B. Kohler, M. L, I. Mandal, D. Markovitsi, H. Medhi, P. P. Mishra, P. I. Pradeepkumar P. R. Chowdhury, M. Sarangi, I. Schapiro, I. Schlichting, J. Segarra-Martí, A. Sharma, V. V, R. van Grondelle and A. Watts, Light induced damage and repair in nucleic acids and proteins: general discussion, Faraday Discuss. 207, 389-408 (2018).