Licht, O. et al. Peptide bond formation in the protonated serine dimer following vacuum UV photon‐induced excitation. Angew. Chemie 135, 202218770 (2023).Stein, T. et al. Ab initio dynamics and photoionization mass spectrometry reveal ion–molecule pathways from ionized acetylene clusters to benzene cation. Proc. Natl Acad. Sci. 114, E4125–E4133 (2017).Article
ADS
CAS
PubMed
PubMed Central
Google Scholar
Jose, J., Zamir, A. & Stein, T. Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium. Proc. Natl Acad. Sci. 118, 1–7 (2021).Article
Google Scholar
Castrovilli, M. C. et al. Fragmentation of pure and hydrated clusters of 5Br-uracil by low energy carbon ions: observation of hydrated fragments. Phys. Chem. Chem. Phys. 19, 19807–19814 (2017).Article
CAS
PubMed
Google Scholar
Siragusa, F., Detrembleur, C. & Grignard, B. The advent of recyclable CO2 -based polycarbonates. Polym. Chem. 14, 1164–1183 (2023).Article
CAS
Google Scholar
Ngassam Tounzoua, C., Grignard, B. & Detrembleur, C. Exovinylene cyclic carbonates: Multifaceted CO2 ‐based building blocks for modern chemistry and polymer science. Angew. Chemie 134, e202116066 (2022).Dehghany, M., McKellar, A. R. W., Afshari, M. & Moazzen-Ahmadi, N. High-resolution infrared spectroscopy of carbon dioxide dimers, trimers, and larger clusters. Mol. Phys. 108, 2195–2205 (2010).Article
ADS
CAS
Google Scholar
McMahon, J. D. & Lane, J. R. Explicit correlation and basis set superposition error: The structure and energy of carbon dioxide dimer. J. Chem. Phys. 135, 154309 (2011).Article
ADS
PubMed
Google Scholar
Illies, A. J., McKee, M. L. & Schlegel, H. B. Ab initio study of the carbon dioxide dimer and the carbon dioxide ion complexes [(CO2)2+ and (CO2)3+]. J. Phys. Chem. 91, 3489–3494 (1987).Article
CAS
Google Scholar
Roithová, J., Ricketts, C. L., Schröder, D. & Price, S. D. Bond formation with maintenance of twofold charge: Generation of C2O32+ in the reaction of CO22+ with CO2. Angew Chem. Int. Ed. 46, 9316–9319 (2007).Article
Google Scholar
Feixas, F. et al. Bonding analysis of the [C2O4] 2+ intermediate formed in the reaction of CO22+ with neutral CO2. J. Phys. Chem. A 114, 6681–6688 (2010).Article
CAS
PubMed
Google Scholar
Graham, R. J., Lichtenberg, T. & Pierrehumbert, R. T. CO2 ocean bistability on terrestrial exoplanets. J. Geophys. Res. Planets 127, e2022JE007456 (2022).Fox, K. & Kim, S. J. Spectra of van der Waals complexes (dimers) with applications to planetary atmospheres. J. Quant. Spectrosc. Radiat. Transf. 40, 177–184 (1988).Article
ADS
CAS
Google Scholar
Schnorr, K. et al. Direct tracking of ultrafast proton transfer in water dimers. Sci. Adv. 9, eadg7864 (2023).Article
CAS
PubMed
PubMed Central
Google Scholar
Gope, K., Luzon, I. & Strasser, D. N–NO & NN–O bond cleavage dynamics in two- and three-body Coulomb explosion of the N2O2+ dication. Phys. Chem. Chem. Phys. 21, 13730–13737 (2019).Article
CAS
PubMed
Google Scholar
Luzon, I., Livshits, E., Gope, K., Baer, R. & Strasser, D. Making sense of coulomb explosion imaging. J. Phys. Chem. Lett. 10, 1361–1367 (2019).Article
CAS
PubMed
Google Scholar
Vager, Z., Naaman, R. & Kanter, E. P. Coulomb explosion imaging of small molecules. Science 244, 426–431 (1989).Article
ADS
CAS
PubMed
Google Scholar
Song, P. et al. Dissociative multiple ionization of carbon dioxide dimers in intense femtosecond laser fields. Phys. Rev. A 106, 023109 (2022).Article
ADS
CAS
Google Scholar
Livshits, E., Luzon, I., Gope, K., Baer, R. & Strasser, D. Time-resolving the ultrafast H2 roaming chemistry and H3+ formation using extreme-ultraviolet pulses. Commun. Chem. 3, 49 (2020).Article
CAS
PubMed
PubMed Central
Google Scholar
Schmid, G. et al. Reaction microscope endstation at FLASH2. J. Synchrotron Radiat. 26, 854–867 (2019).Article
CAS
PubMed
Google Scholar
Bittner, D. M., Gope, K., Livshits, E., Baer, R. & Strasser, D. Sequential and concerted C-C and C-O bond dissociation in the Coulomb explosion of 2-propanol. J. Chem. Phys. 157, 074309 (2022).Article
ADS
CAS
PubMed
Google Scholar
Gope, K., Bittner, D. M. & Strasser, D. Sequential mechanism in H 3 + formation dynamics on the ethanol dication. Phys. Chem. Chem. Phys. 25, 6979–6986 (2023).Article
CAS
PubMed
Google Scholar
Gope, K., Livshits, E., Bittner, D. M., Baer, R. & Strasser, D. Absence of triplets in single-photon double ionization of methanol. J. Phys. Chem. Lett. 11, 8108–8113 (2020).Article
CAS
PubMed
PubMed Central
Google Scholar
Bittner, D. M., Gope, K. & Strasser, D. Time-resolved dissociative ionization and double photoionization of CO2. J. Chem. Phys. 153, (2020).Livshits, E. & Baer, R. A well-tempered density functional theory of electrons in molecules. Phys. Chem. Chem. Phys. 9, 2932 (2007).Article
CAS
PubMed
Google Scholar
Baer, R., Livshits, E. & Salzner, U. Tuned range-separated hybrids in density functional theory. Annu. Rev. Phys. Chem. 61, 85–109 (2010).Article
CAS
PubMed
Google Scholar
Shao, Y. et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Mol. Phys. 113, 184–215 (2015).Article
ADS
CAS
Google Scholar
Teh, H.-H. & Subotnik, J. E. The simplest possible approach for simulating S 0 – S 1 conical intersections with DFT/TDDFT: Adding one doubly excited configuration. J. Phys. Chem. Lett. 10, 3426–3432 (2019).Article
CAS
PubMed
Google Scholar
Tully, J. C. Molecular dynamics with electronic transitions. J. Chem. Phys. 93, 1061–1071 (1990).Article
ADS
CAS
Google Scholar
Vaidhyanathan, R. et al. Direct observation and quantification of CO2 binding within an amine-functionalized nanoporous solid. Science 330, 650–653 (2010).Article
ADS
CAS
PubMed
Google Scholar
Kim, H. et al. Highly selective carbon dioxide sorption in an organic molecular porous material. J. Am. Chem. Soc. 132, 12200–12202 (2010).Article
CAS
PubMed
Google Scholar
Nakashima, Y. et al. Visible photodissociation of the CO2 dimer cation: Fast and slow dissociation dynamics in the excited state. Phys. Chem. Chem. Phys. 21, 3083–3091 (2019).Article
CAS
PubMed
Google Scholar
Kanno, M., Maeda, T., Nakashima, Y., Misaizu, F. & Kono, H. A fast and robust trajectory surface hopping method: Application to the intermolecular photodissociation of a carbon dioxide dimer cation (CO2)2+. J. Chem. Phys. 154, 164108 (2021).Bogot, A. et al. The mutual neutralization of hydronium and hydroxide. Science 383, 285–289 (2024).Article
ADS
CAS
PubMed
Google Scholar
Shahi, A. et al. Hybrid Electrostatic Ion Beam Trap (HEIBT): design and simulation of ion-ion and ion-neutral low-energy collisions and ion-laser photoreactions. J. Phys. Conf. Ser. 1412, 122028 (2020).Article
Google Scholar
Bogot, A., Lioubashevski, O., Heber, O., Zajfman, D. & Strasser, D. Simultaneous electrostatic trapping of merged cation & anion beams. Phys. Chem. Chem. Phys. 25, 25701–25710 (2023).Article
CAS
PubMed
Google Scholar
Gatchell, M. et al. Survival of polycyclic aromatic hydrocarbon knockout fragments in the interstellar medium. Nat. Commun. 12, 6646 (2021).Article
ADS
CAS
PubMed
PubMed Central
Google Scholar
Kreckel, H. et al. Experimental Results for H 2 Formation from H − and H and Implications for First Star Formation. Science 329, 69–71 (2010).Article
ADS
CAS
PubMed
Google Scholar
Shiozaki, T. BAGEL: Brilliantly advanced general electronic‐structure library. WIREs Comput. Mol. Sci. 8, 1–7 (2018).Article
Google Scholar
Finley, J., Malmqvist, P.-Å., Roos, B. O. & Serrano-Andrés, L. The multi-state CASPT2 method. Chem. Phys. Lett. 288, 299–306 (1998).Article
ADS
CAS
Google Scholar
Vlaisavljevich, B. & Shiozaki, T. Nuclear energy gradients for internally contracted complete active space second-order perturbation theory: Multistate extensions. J. Chem. Theory Comput. 12, 3781–3787 (2016).Article
CAS
PubMed
Google Scholar
Barbatti, M. et al. Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics. WIREs Comput. Mol. Sci. 4, 26–33 (2014).Article
CAS
Google Scholar
Barbatti, M. et al. NEWTON-X: A surface‐hopping program for nonadiabatic molecular dynamics. WIREs Comput. Mol. Sci. 4, 26–33 (2014)Park, J. W. & Shiozaki, T. On-the-Fly CASPT2 surface-hopping dynamics. J. Chem. Theory Comput. 13, 3676–3683 (2017).Article
CAS
PubMed
Google Scholar
Gozem, S. et al. Photoelectron wave function in photoionization: Plane wave or coulomb wave? J. Phys. Chem. Lett. 6, 4532–4540 (2015).Article
CAS
PubMed
Google Scholar
Gozem, S. & Krylov, A. I. The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling. WIREs Comput. Mol. Sci. 12, 1–22 (2022).Article
Google Scholar