List updated automatically from our group's publication record.
2026Gas-Phase Far-Infrared and Rotational Spectroscopy of 1- and 2-Cyanonaphthalene: Experiment and Theory
M. R. Bentley, P. R. Franke, B. J. Esselman, A. Voute, U. Jacovella & M.-A. Martin-Drumel.
J. Phys. Chem. A, acs.jpca.6c01607 (2026).
2026Formation of benzene and its derivatives in dense molecular clouds
J.-C. Loison, U. Jacovella, C. Rossi, A. P. Rasmussen, R. Thissen, N. Pattathadathil, C. Alcaraz & V. Wakelam.
Astron. Astrophys. 709, A255 (2026).
2026Valence Threshold Photoionization Spectra of C5_5H and C5_5H2_2 Isomers
U. Jacovella, M. Drissi, B. Gans, C. Rossi, G. A. Garcia, H. L. Le, M. Jiang, J.-C. Guillemin, S. Boyé-Péronne & J.-C. Loison.
ChemPhysChem 27, e70367 (2026).
2026Hydration of Phenylium: Oxonium or Carbenium Ion Formation?
C. Rossi, A. P. Rasmussen, J.-C. Loison, B. Gans, L. Finazzi, J. Oomens, G. Berden, R. Thissen, N. Pattathadathil, C. Alcaraz & U. Jacovella.
ChemistryEurope 4, e70232 (2026).
2026C_5H_6 formation in Dense Molecular Clouds
U. Jacovella, J.-C. Loison, C. Rossi, A. P. Rasmussen, R. Thissen, N. Pattathadathil & C. Alcaraz.
Astron. Astrophys. (2026).
2026Dissociation and Cooling Dynamics of 2-cyanoindene Monocations: Survival of Small PAHs in Harsh Interstellar Radiation Fields
A. Subramani, J. F. De Pouzols, P. Martini, J. E. Navarro Navarrete, E. K. Ashworth, J. N. Bull, G. A. Garcia, L. Nahon, B. Gans, U. Jacovella, C. Rossi, H. Cederquist, H. T. Schmidt, H. Zettergren & M. H. Stockett.
Astrophys. J. 997, 49 (2026).
2025Mid-infrared Spectroscopy of Protonated Benzonitrile, 2-Cyanonaphthalene, and 9-Cyanoanthracene for Astrochemical Consideration
A. P. Rasmussen, C. Rossi, B. Gans, L. Finazzi, J. Oomens, G. Berden & U. Jacovella.
ChemPhysChem 26, e202500642 (2025).
2025Metal-Induced Tuning of Fullerene Reactivity: Application to Nucleophile Addition
C. Rossi, A. P. Rasmussen, B. Gans & U. Jacovella.
ChemPhysChem 26, e202500487 (2025).
2025Rotationally-resolved VUV-photoelectron spectroscopy of silylidyne radical
H. L. Le, I. Audoin, U. Jacovella, S. Boyé-Péronne & B. Gans.
Mol. Phys., e2550573 (2025).
2025An Experimental and Theoretical Study of the Valence Shell Electronic Structure of Nitromethane
I. Powis, J. Cuéllar-Zuquin, A. Giussani, J. Segarra-Martí, B. Gans, U. Jacovella, J. D. Bozek, S. T. Pratt & D. M. P. Holland.
J. Phys. Chem. A 129, 8798–8816 (2025).
2025iSELECTION: An Instrument to Study the Kinetics of Isomer-Selected Gas-Phase Ion-Molecule Reactions
C. Rossi, A. P. Rasmussen, B. Gans, J. Jašík, J. Žabka, M. Albaret, H. Bauduin, C. Charrière, J.-P. Dugal, J. Guigand, C. Le Bris & U. Jacovella.
Chem. Methods 5, e202500013 (2025).
2025Roadmap on carbon molecular nanostructures in space
K. Hansen, D. A. García-Hernández, E. E. B. Campbell, D. Erbahar, A. Domaracka, C. Jäger, C. Ewels, P. Umek, S. Kwok, E. Peeters, J. Cami, G. C. Sloan, P. Ehrenfreund, H. Linnartz, A. Manchado, N. L. J. Cox, J. Bernard-Salas, E. K. Campbell, A. Monreal-Ibero, B. H. Foing, J. Smoker, M. Elyajouri, A. Ebenbichler, J. T. Van Loon, J. Bouwman, A. Farhang, F. Salama, C. Joblin, G. Mulas, U. Jacovella, M. A. Gómez-Muñoz, R. Barzaga, T. Huertas-Roldán, H. Mohan, M. Bartkowski, S. Giordani, G.-L. Hou, J. J. Díaz-Luis, J. Alcolea, D. Tafoya, V. Bujarrabal, N. Došlić, T. Došlić, E. Catalano, M. Yesiltas, P. Ferrari, S. Brünken, G. Berden, J. M. Bakker, J. Oomens, B. Redlich, A. Pitanti, B. Bertoni, L. Vicarelli, P. Lamberti, M. Cojocari, G. Fedorov, Y. Svirko, P. Kuzhir, M. Hochlaf, M. Mogren Al Mogren, A. Potapov, E. Gezer, H. Zettergren, H. T. Schmidt, M. H. Stockett, E. K. Ashworth, J. N. Bull, M. Fárník, T. Wakabayashi, L. Ganner, M. Kappe, E. Gruber, C. Pardanaud, J. Dezalay, J. A. Noble, K. Tőkési, Z. Li, X. H. Zhou, J. M. Gong, R. G. Zeng, Z. J. Ding, C. S.-C. Yang, F. Jin, S. Trivedi, U. Hommerich, L. Nemes, A. C. Samuels, G. Shmavonyan, L. Misakyan, A. Shmavonyan, I. Sciriha, S. Suriyaprasanth, D. Gupta, D. A. Kalchevski, D. Trifonov, S. Kolev, T. Milenov, M. A. Caro, S. Sadjadi, Q. A. Parker, A. Lombardi, M. McCoustra, F. Koch, I. Schubert, C. Trautmann, M. E. Toimil-Molares, B. Kerkeni, D. Talbi, C. P. Hsu, G. Ouerfelli, H. H. Chuang, K.-J. Chuang, Y.-J. Chen, E. Villaver & M. Manteiga.
Eur. Phys. J. D 79, 94 (2025).
2025Threshold Photoelectron Spectroscopy of Monosulfur Monofluoride
U. Jacovella, B. Gans, M. Drissi, H. L. Le, M. Jiang, S. Boyé-Péronne, G. A. Garcia & J.-C. Loison.
ChemPhysChem 26, e202500211 (2025).
2025PDRs4All: XV. CH radical and H _ mathsf 3 + molecular ion in the irradiated protoplanetary disk d203-506
I. Schroetter, O. Berné, J. R. Goicoechea, J. H. Black, O. Roncero, F. Alarcon, P. Amiot, O. Asvany, C. Boersma, S. Brünken, J. Cami, L. Coudert, E. Dartois, A. Fuente, B. Gans, A. Gusdorf, U. Jacovella, M. A. Martin Drumel, T. Onaka, E. Peeters, E. Roueff, A. G. G. M. Tielens & M. Zannese.
Astron. Astrophys. 699, L13 (2025).
2025Direct Observation of a Fundamental Arylium Species Using Photoelectron Spectroscopy: Singlet–Triplet Gap in Phenylium
M. R. Bentley, U. Jacovella, J.-C. Loison, M. Drissi, G. A. Garcia, S. Boyé-Péronne, P. R. Franke, J. F. Stanton & B. Gans.
J. Am. Chem. Soc. 147, 17068–17076 (2025).
2025PDRs4All: XI. Detection of infrared CH+ and CH3+ rovibrational emission in the Orion Bar and disk d203-506: Evidence of chemical pumping
M. Zannese, B. Tabone, E. Habart, E. Dartois, J. R. Goicoechea, L. Coudert, B. Gans, M.-A. Martin-Drumel, U. Jacovella, A. Faure, B. Godard, A. G. G. M. Tielens, R. Le Gal, J. H. Black, S. Vicente, O. Berné, E. Peeters, D. Van De Putte, R. Chown, A. Sidhu, I. Schroetter, A. Canin & O. Kannavou.
Astron. Astrophys. 696, A99 (2025).
2025Possible Hydrocarbon Chemical Growth Routes from l-C3 H+ in Dense Molecular Clouds
C. Rossi, G. Muller, N. Solem, R. Thissen, C. Romanzin, C. Alcaraz, J.-C. Loison & U. Jacovella.
ACS Earth Space Chem. 9, 349–355 (2025).
2025Infrared Cooling in an Anharmonic Cascade Framework: 2-Cyanoindene, the Smallest Cyano-PAH Identified in Taurus Molecular Cloud-1
M. H. Stockett, V. J. Esposito, E. K. Ashworth, U. Jacovella & J. N. Bull.
ACS Earth Space Chem. 9, 382–393 (2025).
2025Evidence for Phenylium Reactivity under Interstellar Relevant Conditions
J.-C. Loison, C. Rossi, N. Solem, R. Thissen, C. Romanzin, C. Alcaraz & U. Jacovella.
arXiv arXiv:2506.13290 (2025).
2024Ion Spectroscopy in the Context of the Diffuse Interstellar Bands: A Case Study with the Phenylacetylene Cation
T. E. Douglas-Walker, E. K. Campbell, F. C. Daly, S. Douin, B. Gans, U. Jacovella, C. Maurice, R. Odant & J. Palotás.
ACS Earth Space Chem. 8, 2644–2651 (2024).
2024Exploring photoionization of gas-phase free radicals with a widely tunable VUV laser at moderate spectral resolution
H. L. Le, N. L. Chen, M. Jiang, C. Le Bris, C. Charrière, S. Boyé-Péronne, J.-C. Loison, U. Jacovella & B. Gans.
Rev. Sci. Instrum. 95, 093003 (2024).
2024Resonant Auger decay of iodobenzene below the I 4d edge
S. T. Pratt, U. Jacovella, B. Gans, J. D. Bozek & D. M. P. Holland.
J. Chem. Phys. 160, 174309 (2024).
2024Resonant Auger decay of dissociating CH3I near the I 4d threshold
S. T. Pratt, U. Jacovella, B. Gans, J. D. Bozek & D. M. P. Holland.
J. Chem. Phys. 160, 074304 (2024).
2024New light on the imbroglio surrounding the C8 H+6 isomers formed from ionized azulene and naphthalene using ion–molecule reactions
C. Rossi, G. Muller, R. Thissen, C. Romanzin, C. Alcaraz, S. Gondarry, P. M. Mayer & U. Jacovella.
Chem. Sci. 15, 317–327 (2024).
2023Astronomical CH3+ rovibrational assignments: A combined theoretical and experimental study validating observational findings in the d203-506 UV-irradiated protoplanetary disk
P. B. Changala, N. L. Chen, H. L. Le, B. Gans, K. Steenbakkers, T. Salomon, L. Bonah, I. Schroetter, A. Canin, M.-A. Martin-Drumel, U. Jacovella, E. Dartois, S. Boyé-Péronne, C. Alcaraz, O. Asvany, S. Brünken, S. Thorwirth, S. Schlemmer, J. R. Goicoechea, G. Rouillé, A. Sidhu, R. Chown, D. Van De Putte, B. Trahin, F. Alarcón, O. Berné, E. Habart & E. Peeters.
Astron. Astrophys. 680, A19 (2023).
2023Formation of the methyl cation by photochemistry in a protoplanetary disk
O. Berné, M.-A. Martin-Drumel, I. Schroetter, J. R. Goicoechea, U. Jacovella, B. Gans, E. Dartois, L. H. Coudert, E. Bergin, F. Alarcon, J. Cami, E. Roueff, J. H. Black, O. Asvany, E. Habart, E. Peeters, A. Canin, B. Trahin, C. Joblin, S. Schlemmer, S. Thorwirth, J. Cernicharo, M. Gerin, A. Tielens, M. Zannese, A. Abergel, J. Bernard-Salas, C. Boersma, E. Bron, R. Chown, S. Cuadrado, D. Dicken, M. Elyajouri, A. Fuente, K. D. Gordon, L. Issa, O. Kannavou, B. Khan, O. Lacinbala, D. Languignon, R. Le Gal, A. Maragkoudakis, R. Meshaka, Y. Okada, T. Onaka, S. Pasquini, M. W. Pound, M. Robberto, M. Röllig, B. Schefter, T. Schirmer, A. Sidhu, B. Tabone, D. Van De Putte, S. Vicente & M. G. Wolfire.
Nature 621, 56–59 (2023).
2023Electronic spectroscopy of 1-cyanonaphthalene cation for astrochemical consideration
F. C. Daly, J. Palotás, U. Jacovella & E. K. Campbell.
Astron. Astrophys. 677, A128 (2023).
2023Vacuum Ultraviolet Fingerprints as a New Way of Disentangling Tropylium/Benzylium Isomers
C. Rossi, B. Gans, A. Giuliani & U. Jacovella.
J. Phys. Chem. Lett. 14, 8444–8447 (2023).
2023High-resolution absorption spectroscopy of room-temperature and jet-cooled ammonia between 59,000 and 93,000 cm-1
S. T. Pratt, U. Jacovella, S. Boyé-Péronne, M. N. Ashfold, D. Joyeux, N. De Oliveira & D. M. Holland.
J. Mol. Spec. 396, 111810 (2023).
2023Tunable photoionization chemical monitoring (TPI-CM)—A means to probe molecular ion structures and monitor unimolecular processes through bimolecular ion–molecule reactions: Past, present, and future
C. Rossi, C. Alcaraz, R. Thissen & U. Jacovella.
J. Phys. Org. Chem. 36, e4489 (2023).
2023Effect of protonation on the UV/VUV photostability of cyano-substituted anthracene and phenanthrene
U. Jacovella, A. Giuliani, C. S. Hansen, A. J. Trevitt, L. Nahon, G. Malloci & G. Mulas.
Astron. Astrophys. 670, A181 (2023).
2023Probing Colossal Carbon Rings
S. J. Marlton, J. T. Buntine, P. Watkins, C. Liu, U. Jacovella, E. Carrascosa, J. N. Bull & E. J. Bieske.
J. Phys. Chem. A 127, 1168–1178 (2023).
2023Monitoring the Light-induced Isomerisation of the Prototypical Polycyclic Aromatic Hydrocarbons C10 H8+ through Ion-Molecule Reactions
U. Jacovella, C. Rossi, C. Romanzin, C. Alcaraz & R. Thissen.
ChemPhysChem 24, e202200474 (2023).
2023Laboratory astrochemistry of and on dust and ices: general discussion
N. Balucani, M. Bertin, M. Brann, W. A. Brown, C. Ceccarelli, R. Martín-Doménech, J. Fulker, R. T. Garrod, J. Green, M. S. Gudipati, D. E. Heard, E. Herbst, U. Jacovella, I. Kamp, M. R. S. McCoustra, W. M. C. Sameera, I. Sims, A. Sturm, S. Viti, S. W. Weaver, L. Wiesenfeld & O. H. Wilkins.
Faraday Discuss. 245, 519–540 (2023).
2023Laboratory astrochemistry of the gas phase: general discussion
N. Balucani, M. Brann, S. Brünken, C. Ceccarelli, M. Cordiner, E. M. Crump, K. M. Douglas, A. J. Fleisher, A. Flint, J. Fulker, R. T. Garrod, M. S. Gudipati, D. Gupta, J. Halpern, D. E. Heard, E. Herbst, E. K. Hockey, K.-Y. Huang, U. Jacovella, I. Kamp, A. K. Lemmens, N. Madhusudhan, M. R. S. McCoustra, B. McGuire, A. Meijer, C. Puzzarini, D. B. Rap, I. R. Sims, M. H. Stockett, A. Sturm, A. G. Suits, E. F. Van Dishoeck, S. Viti, N. Walker, S. Widicus Weaver, L. Wiesenfeld & O. H. Wilkins.
Faraday Discuss. 245, 391–445 (2023).
2023Refining the thermochemical properties of CF, SiF, and their cations by combining photoelectron spectroscopy, quantum chemical calculations, and the Active Thermochemical Tables approach
U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. R. Chowdhury, G. A. Garcia, J.-C. Loison & B. Gans.
Phys. Chem. Chem. Phys. 25, 30838–30847 (2023).
2023Searches for bridged bicyclic molecules in space—norbornadiene and its cyano derivatives
M.-A. Martin-Drumel, J.-T. Spaniol, H. Hölzel, M. Agúndez, J. Cernicharo, K. Moth-Poulsen & U. Jacovella.
Faraday Discuss. 245, 284–297 (2023).
2022Disentangling Electronic Spectra of Linear and Cyclic Hydrogenated Carbon Cluster Cations, C 2 +1 H+ ( = 3–10)
S. J. P. Marlton, J. T. Buntine, C. Liu, P. Watkins, U. Jacovella, E. Carrascosa, J. N. Bull & E. J. Bieske.
J. Phys. Chem. A 126, 6678–6685 (2022).
2022An ion mobility mass spectrometer coupled with a cryogenic ion trap for recording electronic spectra of charged, isomer-selected clusters
J. T. Buntine, E. Carrascosa, J. N. Bull, U. Jacovella, M. I. Cotter, P. Watkins, C. Liu, M. S. Scholz, B. D. Adamson, S. J. P. Marlton & E. J. Bieske.
Rev. Sci. Instrum. 93, 043201 (2022).
2022Structural Elucidation of C6 H4+. Using Chemical Reaction Monitoring: Charge Transfer Versus Bond Forming Reactions
U. Jacovella, C. Rossi, C. Romanzin, C. Alcaraz & R. Thissen.
ChemPhysChem 23, e202100871 (2022).
2022UV/VUV photoprocessing of protonated -hetero(poly)acenes
U. Jacovella, C. S. Hansen, A. Giuliani, A. J. Trevitt & L. Nahon.
Mon. Not. R. Astron. Soc. 511, 5656–5660 (2022).
2022On the possible contribution of cationic oxygenated carbon chains C O+, HC O+, and OC O+ ( = 4–9) to the diffuse interstellar bands
U. Jacovella, J. T. Buntine, M. Cotter, G. Muller, M. S. Scholz & E. Dartois.
Mon. Not. R. Astron. Soc. 511, 5171–5179 (2022).
2022Ultraviolet and vacuum ultraviolet photo-processing of protonated benzonitrile (C6 H5 CNH+ ): A plausible pathway to larger interstellar aromatics
U. Jacovella, J. A. Noble, A. Guliani, C. S. Hansen, A. J. Trevitt, J. Mouzay, I. Couturier-Tamburelli, N. Pietri & L. Nahon.
Astron. Astrophys. 657, A85 (2022).
2022Photo-induced 6-electrocyclisation and cycloreversion of isolated dithienylethene anions
J. T. Buntine, E. Carrascosa, J. N. Bull, G. Muller, U. Jacovella, C. R. Glasson, G. Vamvounis & E. J. Bieske.
Phys. Chem. Chem. Phys. 24, 16628–16636 (2022).
2021Electronic spectra of positively charged carbon clusters—C2n+ ( = 6–14)
J. T. Buntine, M. I. Cotter, U. Jacovella, C. Liu, P. Watkins, E. Carrascosa, J. N. Bull, L. Weston, G. Muller, M. S. Scholz & E. J. Bieske.
J. Chem. Phys. 155, 214302 (2021).
2020Electronic Spectrum of the Tropylium Cation in the Gas Phase
U. Jacovella, M. S. Scholz & E. J. Bieske.
J. Phys. Chem. Lett. 11, 8867–8872 (2020).
2020Photo- and Collision-Induced Isomerization of a Charge-Tagged Norbornadiene–Quadricyclane System
U. Jacovella, E. Carrascosa, J. T. Buntine, N. Ree, K. V. Mikkelsen, M. Jevric, K. Moth-Poulsen & E. J. Bieske.
J. Phys. Chem. Lett. 11, 6045–6050 (2020).
2020Electronic Spectrum and Photodissociation Chemistry of the 1-Butyn-3-yl Cation, H3 CCHCCH+
G. Muller, U. Jacovella, K. J. Catani, G. Da Silva & E. J. Bieske.
J. Phys. Chem. A 124, 2366–2371 (2020).
2019Electronic Spectra of the Triacetylene Cation (HC6H+) and Protonated Triacetylene (HC6H2+) Tagged with Ar
U. Jacovella, G. Muller, K. J. Catani, N. I. Bartlett & E. J. Bieske.
Aust. J. Chem. 72, 260–266 (2019).
2019Valence-Shell Photoionization of C4 H5 : The 2-Butyn-1-yl Radical
H. R. Hrodmarsson, J.-C. Loison, U. Jacovella, D. M. P. Holland, S. Boyé-Péronne, B. Gans, G. A. Garcia, L. Nahon & S. T. Pratt.
J. Phys. Chem. A 123, 1521–1528 (2019).
2019Unveiling New Isomers and Rearrangement Routes on the C7 H8+ Potential Energy Surface
U. Jacovella, G. Da Silva & E. J. Bieske.
J. Phys. Chem. A 123, 823–830 (2019).
2019Electronic Spectra of Diacetylene Cations (HC4H+) Tagged with Ar and N2
G. Muller, K. J. Catani, M. S. Scholz, U. Jacovella & A. Et..
J. Phys. Chem. A (2019).
2018High-resolution photoelectron spectrum of the origin band of the \~X+2 E \~X1 A1 ionising transition of propyne
U. Jacovella & F. Merkt.
Mol. Phys. 116, 3602–3606 (2018).
2018Jahn-Teller effect and large-amplitude motion in CH 4 + studied by high-resolution photoelectron spectroscopy of CH4
U. Jacovella, H. J. Wörner & F. Merkt.
J. Mol. Spec. 343, 62–75 (2018).
2018Structure and dynamics of the radical cation of ethane arising from the Jahn–Teller and pseudo-Jahn–Teller effects
U. Jacovella, C. J. Stein, M. Grütter, L. Freitag, C. Lauzin, M. Reiher & F. Merkt.
Phys. Chem. Chem. Phys. 20, 1072–1081 (2018).
2017Photoelectron angular distributions from rotationally resolved autoionizing states of N2
A. M. Chartrand, E. F. McCormack, U. Jacovella, D. M. P. Holland, B. Gans, X. Tang, G. A. Garcia, L. Nahon & S. T. Pratt.
J. Chem. Phys. 147, 224303 (2017).
2017Spin–orbit interaction and Renner–Teller effect in HCCCCH+ studied by high-resolution photoelectron spectroscopy
U. Jacovella & F. Merkt.
Phys. Chem. Chem. Phys. 19, 23524–23531 (2017).
2016Infrared spectroscopy of molecular ions in selected rotational and spin-orbit states
U. Jacovella, J. A. Agner, H. Schmutz, J. Deiglmayr & F. Merkt.
J. Chem. Phys. 145, 014301 (2016).
2015A Near-Threshold Shape Resonance in the Valence-Shell Photoabsorption of Linear Alkynes
U. Jacovella, D. M. P. Holland, S. Boyé-Péronne, B. Gans, N. De Oliveira, K. Ito, D. Joyeux, L. E. Archer, R. R. Lucchese, H. Xu & S. T. Pratt.
J. Phys. Chem. A 119, 12339–12348 (2015).
2015Internal rotation, spin–orbit coupling, and low-frequency vibrations in the ground state of CH3 –CC–CH+3 and CD3 –CC–CD+3
U. Jacovella, B. Gans & F. Merkt.
Mol. Phys. 113, 2115–2124 (2015).
2015High-resolution vacuum-ultraviolet photoabsorption spectra of 1-butyne and 2-butyne
U. Jacovella, D. M. P. Holland, S. Boyé-Péronne, B. Gans, N. De Oliveira, D. Joyeux, L. E. Archer, R. R. Lucchese, H. Xu & S. T. Pratt.
J. Chem. Phys. 143, 034304 (2015).
2014High-resolution photoabsorption spectrum of jet-cooled propyne
U. Jacovella, D. M. P. Holland, S. Boyé-Péronne, D. Joyeux, L. E. Archer, N. De Oliveira, L. Nahon, R. R. Lucchese, H. Xu & S. T. Pratt.
J. Chem. Phys. 141, 114303 (2014).
2013On the adiabatic ionization energy of the propargyl radical
U. Jacovella, B. Gans & F. Merkt.
J. Chem. Phys. 139, 084308 (2013).
2012Rydberg states of cyanoacetylene investigated by (3 + 1) REMPI spectroscopy in the 77,000–90,000 cm-1 energy range
L. A. Vieira Mendes, S. Boyé-Péronne, U. Jacovella, J. Liévin & D. Gauyacq.
Mol. Phys. 110, 2829–2842 (2012).
2012Near-threshold shape resonance in the photoionization of 2-butyne
H. Xu, U. Jacovella, B. Ruscic, S. T. Pratt & R. R. Lucchese.
J. Chem. Phys. 136, 154303 (2012).