Publications

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
2010
Stein, T. ; Eisenberg, H. ; Kronik, L. ; Baer, R. . Fundamental Gaps Of Finite Systems From The Eigenvalues Of A Generalized Kohn-Sham Method. Phys. Rev. Lett. 2010, 105, 266802.
2010
2009
Stein, T. ; Kronik, L. ; Baer, R. . Reliable Prediction Of Charge Transfer Excitation In Molecular Complexes Using Time Dependent-Density Functional Theory. J. Am. Chem. Soc. 2009, 131.
2012
Stein, T. ; Kronik, L. ; Baer, R. . Prediction Of Charge-Transfer Excitations In Coumarin-Based Dyes Using A Range-Separated Functional Tuned From First Principles. J. Chem. Phys. 2009, 131, 244119.
2009

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