Publications

2021
Molina, E. R. ; Stein, T. . The Effect Of Cluster Size On The Intra-Cluster Ionic Polymerization Process. Molecules 2021, 26, 4782.
2021
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.
2021
Eghbarieh, N. ; Hanania, N. ; Zamir, A. ; Nassir, M. ; Stein, T. ; Masarwa, A. . Stereoselective Diels&Ndash;Alder Reactions Of Gem-Diborylalkenes: Toward The Synthesis Of Gem-Diboron-Based Polymers. Journal of the American Chemical Society 2021, 143, 6211-6220.
2021
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.
2020
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.
2020
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.
2020
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.
2020
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&Ndash;Water Clusters With Photoionization Mass Spectrometry And Electronic Structure Calculations. Faraday discussions 2019, 217, 414-433.
2019
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.
2017
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&Ndash;Molecule Pathways From Ionized Acetylene Clusters To Benzene Cation. Proceedings of the National Academy of Sciences 2017, 114, E4125.
2017
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.
2016
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.
2015
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.
2014
Stein, T. ; Henderson, T. M. ; Scuseria, G. E. . Seniority Zero Pair Coupled Cluster Doubles Theory. The Journal of chemical physics 2014, 140, 214113.
2014
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&Ndash;Fock Methods. The Journal of Physical Chemistry A 2014, 118, 7261.
2014
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.
2012
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.
2012
Ansbacher, T. ; Srivastava, H. K. ; Stein, T. ; Baer, R. ; Merkx, M. ; Shurki, A. . Calculation Of Transition Dipole Moment In Fluorescent Proteins &Ndash; Towards Efficient Energy Transfer. Phys, Chem. Chem. Phys. 2012, 14, 4109.
2012
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.
2011
Karolewski, A. ; Stein, T. ; Baer, R. ; Kummel, S. . Tailoring The Optical Gap In Light-Harvesting Molecules. J. Chem. Phys 2011, 134, 151101.
2011

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