Publications

2021
Molina, E. R. ; Stein, T. The Effect of Cluster Size on the Intra-Cluster Ionic Polymerization Process. Molecules 2021, 26, 4782.
Jose, J. ; Zamir, A. ; Stein, T. Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium. Proceedings of the National Academy of Sciences 2021, 118.
Eghbarieh, N. ; Hanania, N. ; Zamir, A. ; Nassir, M. ; Stein, T. ; Masarwa, A. Stereoselective Diels–Alder Reactions of gem-Diborylalkenes: Toward the Synthesis of gem-Diboron-Based Polymers. Journal of the American Chemical Society 2021, 143, 6211-6220.
2020
Amit, E. ; Dery, L. ; Dery, S. ; Kim, S. ; Roy, A. ; Hu, Q. ; Gutkin, V. ; Eisenberg, H. ; Stein, T. ; Mandler, D. ; et al. Electrochemical deposition of N-heterocyclic carbene monolayers on metal surfaces. Nature Communications 2020, 11, 5714.
Stein, T. ; Bera, P. P. ; Lee, T. J. ; Head-Gordon, M. Molecular Growth upon Ionization of Van Der Waals Clusters Containing HCCH and HCN is a Pathway to Prebiotic Molecules. Physical Chemistry Chemical Physics 2020, 22, 20337-20348.
Kumar, N. ; Eghbarieh, N. ; Stein, T. ; Shames, A. I. ; Masarwa, A. Photoredox-Mediated Reaction of gem-Diborylalkenes: Reactivity Toward Diverse 1,1-Bisborylalkanes. Chemistry—A European Journal 2020, 26, 5360-5364.
Stein, T. ; Jose, J. Molecular Formation upon Ionization of van der Waals Clusters and Implication to Astrochemistry. Israel Journal of Chemistry 2020, 60, 1-9.
2019
Xu, B. ; Stein, T. ; Ablikim, U. ; Jiang, L. ; Hendrix, J. ; Head-Gordon, M. ; Ahmed, M. Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon–water clusters with photoionization mass spectrometry and electronic structure calculations. Faraday discussions 2019, 217, 414-433.
2017
Bera, P. P. ; Stein, T. ; Head-Gordon, M. ; Lee, T. J. Mechanisms of the formation of adenine, guanine, and their analogues in UV-irradiated mixed NH3: H2O molecular ices containing purine. Astrobiology 2017, 17, 771.
Stein, T. ; Bandyopadhyay, B. ; Troy, T. P. ; Fang, Y. ; Kostko, O. ; Ahmed, M. ; Head-Gordon, M. Ab initio dynamics and photoionization mass spectrometry reveal ion–molecule pathways from ionized acetylene clusters to benzene cation. Proceedings of the National Academy of Sciences 2017, 114, E4125.
2016
Bandyopadhyay, B. ; Stein, T. ; Fang, Y. ; Kostko, O. ; White, A. ; Head-Gordon, M. ; Ahmed, M. Probing ionic complexes of ethylene and acetylene with vacuum-ultraviolet radiation. The Journal of Physical Chemistry A 2016, 120, 5053.
2015
Shao, Y. ; Gan, Z. ; Epifanovsky, E. ; Gilbert, A. T. B. ; Wormit, M. ; Kussmann, J. ; Lange, A. W. ; Behn, A. ; Deng, J. ; Feng, X. ; et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Molecular PhysicsMolecular Physics 2015, 113, 184 - 215.
2014
Henderson, T. M. ; Bulik, I. W. ; Stein, T. ; Scuseria, G. E. Seniority-based coupled cluster theory. The Journal of chemical physics 2014, 141, 244104.
Stein, T. ; Henderson, T. M. ; Scuseria, G. E. Seniority zero pair coupled cluster doubles theory. The Journal of chemical physics 2014, 140, 214113.
Stein, T. ; Jiménez-Hoyos, C. A. ; Scuseria, G. E. Stability of Hemi-Bonded vs Proton-Transferred Structures of (H2O) 2+,(H2S) 2+, and (H2Se) 2+ Studied with Projected Hartree–Fock Methods. The Journal of Physical Chemistry A 2014, 118, 7261.
2012
Stein, T. ; Autschbach, J. ; Govind, N. ; Kronik, L. ; Baer, R. Curvature and frontier orbital energies in Density Functional Theory. The journal of physical chemistry letters 2012, 3 3740.
Kronik, L. ; Stein, T. ; Refaely-Abramson, S. ; Baer, R. Excitation gaps of finite-sized systems from Optimally-Tuned Range-Separated Hybrid Functionals. J. Chem. Theo. Comp 2012, 8 1515.
Ansbacher, T. ; Srivastava, H. K. ; Stein, T. ; Baer, R. ; Merkx, M. ; Shurki, A. Calculation of transition dipole moment in fluorescent proteins – towards efficient energy transfer. Phys, Chem. Chem. Phys. 2012, 14, 4109.
2011
Kuritz, N. ; Stein, T. ; Baer, R. ; Kronik, L. Charge-transfer-like π→π* excitations in time-dependent density functional theory: a conundrum and its solution. J. Chem. Theo. Comp. 2011, 7 2408.
Karolewski, A. ; Stein, T. ; Baer, R. ; Kummel, S. Tailoring the optical gap in light-harvesting molecules. J. Chem. Phys 2011, 134, 151101.

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