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Tamar Stein
Tamar Stein
Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem
Zweryfikowany adres z mail.huji.ac.il
Tytuł
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
31012015
Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals
L Kronik, T Stein, S Refaely-Abramson, R Baer
Journal of Chemical Theory and Computation 8 (5), 1515-1531, 2012
8962012
Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory
T Stein, L Kronik, R Baer
Journal of the American Chemical Society 131 (8), 2818-2820, 2009
8832009
Fundamental gaps in finite systems from eigenvalues of a generalized Kohn-Sham method
T Stein, H Eisenberg, L Kronik, R Baer
Physical review letters 105 (26), 266802, 2010
4912010
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
T Stein, L Kronik, R Baer
The Journal of chemical physics 131 (24), 2009
3902009
Charge-transfer-like π→ π* excitations in time-dependent density functional theory: A conundrum and its solution
N Kuritz, T Stein, R Baer, L Kronik
Journal of chemical theory and computation 7 (8), 2408-2415, 2011
2672011
Seniority zero pair coupled cluster doubles theory
T Stein, TM Henderson, GE Scuseria
The Journal of chemical physics 140 (21), 2014
1832014
Curvature and frontier orbital energies in density functional theory
T Stein, J Autschbach, N Govind, L Kronik, R Baer
The journal of physical chemistry letters 3 (24), 3740-3744, 2012
1792012
Seniority-based coupled cluster theory
TM Henderson, IW Bulik, T Stein, GE Scuseria
The Journal of chemical physics 141 (24), 2014
1412014
Communication: Tailoring the optical gap in light-harvesting molecules
A Karolewski, T Stein, R Baer, S Kümmel
The Journal of chemical physics 134 (15), 2011
1302011
Calculation of transition dipole moment in fluorescent proteins—towards efficient energy transfer
T Ansbacher, HK Srivastava, T Stein, R Baer, M Merkx, A Shurki
Physical Chemistry Chemical Physics 14 (12), 4109-4117, 2012
752012
Electrochemical deposition of N-heterocyclic carbene monolayers on metal surfaces
E Amit, L Dery, S Dery, S Kim, A Roy, Q Hu, V Gutkin, H Eisenberg, ...
Nature communications 11 (1), 5714, 2020
432020
Mechanisms of the Formation of Adenine, Guanine, and Their Analogues in UV-Irradiated Mixed NH3:H2O Molecular Ices Containing Purine
PP Bera, T Stein, M Head-Gordon, TJ Lee
Astrobiology 17 (8), 771-785, 2017
332017
Photoredox‐Mediated Reaction of gem‐Diborylalkenes: Reactivity Toward Diverse 1,1‐Bisborylalkanes
N Kumar, N Eghbarieh, T Stein, AI Shames, A Masarwa
Chemistry–A European Journal 26 (24), 5360-5364, 2020
302020
Ab initio dynamics and photoionization mass spectrometry reveal ion–molecule pathways from ionized acetylene clusters to benzene cation
T Stein, B Bandyopadhyay, TP Troy, Y Fang, O Kostko, M Ahmed, ...
Proceedings of the National Academy of Sciences 114 (21), E4125-E4133, 2017
272017
Stereoselective Diels–Alder Reactions of gem-Diborylalkenes: Toward the Synthesis of gem-Diboron-Based Polymers
N Eghbarieh, N Hanania, A Zamir, M Nassir, T Stein, A Masarwa
Journal of the American Chemical Society 143 (16), 6211-6220, 2021
252021
Stability of Hemi-Bonded vs Proton-Transferred Structures of (H2O)2+, (H2S)2+, and (H2Se)2+ Studied with Projected Hartree–Fock Methods
T Stein, CA Jiménez-Hoyos, GE Scuseria
The Journal of Physical Chemistry A 118 (35), 7261-7266, 2014
242014
Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon–water clusters with photoionization mass spectrometry and electronic structure calculations
B Xu, T Stein, U Ablikim, L Jiang, J Hendrix, M Head-Gordon, M Ahmed
Faraday discussions 217, 414-433, 2019
232019
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
F Liu, E Livshits, RC Lochan, A Luenser, P Manohar, SF Manzer, SP Mao, ...
Molecular Physics 113 (2), 184-215, 2015
192015
Molecular formation upon ionization of van der Waals clusters and implication to astrochemistry
T Stein, J Jose
Israel Journal of Chemistry 60 (8-9), 842-849, 2020
122020
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