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authFullName_s : Shuming Bai
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On the Origin of the Shift Between Vertical Excitation and Band Maximum in Molecular Photoabsorption

Shuming Bai , Ritam Mansour , Ljiljana Stojanović , Josene Toldo , Mario Barbatti
Journal of Molecular Modeling, 2020, 26 (5), ⟨10.1007/s00894-020-04355-y⟩
Journal articles hal-02612358v1
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New Insights into the State Trapping of UV-Excited 2 Thymine 3

Ljiljana Stojanović , Shuming Bai , Jayashree Nagesh , Artur F Izmaylov , Rachel Crespo-Otero , et al.
Molecules, 2016, 21 (11), pp.1603. ⟨10.3390/molecules21111603⟩
Journal articles hal-02288823v1
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Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization

Shuming Bai , Mario Barbatti
Journal of Chemical Theory and Computation, 2017, 13 (11), pp.5528-5538. ⟨10.1021/acs.jctc.7b00619⟩
Journal articles hal-02288768v1
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Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

Xing Gao , Shuming Bai , Daniele Fazzi , Thomas Niehaus , Mario Barbatti , et al.
Journal of Chemical Theory and Computation, 2017, 13 (2), pp.515-524. ⟨10.1021/acs.jctc.6b00915⟩
Journal articles hal-02288755v1
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Why Replacing Different Oxygen of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing?

Shuming Bai , Mario Barbatti
Journal of Physical Chemistry A, 2016, 120 (32), pp.6342-6350. ⟨10.1021/acs.jpca.6b05110⟩
Journal articles hal-02288816v1
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Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings

Shuming Bai , Mario Barbatti
Journal of Chemical Theory and Computation, 2019, 15 (3), pp.1503-1513. ⟨10.1021/acs.jctc.8b00923⟩
Journal articles hal-02288617v1
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Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization

Shuming Bai , Mario Barbatti
Journal of Physical Chemistry Letters, 2017, 8 (21), pp.5456-5460. ⟨10.1021/acs.jpclett.7b02574⟩
Journal articles hal-02288769v1

Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing

Shuming Bai , Mario Barbatti
Journal of Physical Chemistry A, 2016, 120 (32), pp.6342--6350. ⟨10.1021/acs.jpca.6b05110⟩
Journal articles hal-01415147v1
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On the Decay of the Triplet State of Thionucleobases

Shuming Bai , Mario Barbatti
Physical Chemistry Chemical Physics, 2017, 20, pp.12674-12682. ⟨10.1039/C7CP02050C⟩
Journal articles hal-02288760v1

New Insights into the State Trapping of UV-Excited Thymine

Ljiljana Stojanović , Shuming Bai , Jayashree Nagesh , Artur F. Izmaylov , Rachel Crespo-Otero , et al.
Molecules, 2016, 21 (11), pp.1603
Journal articles hal-01415840v1
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Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position

Abed Mohamadzade , Shuming Bai , Mario Barbatti , Susanne Ullrich
Chemical Physics, 2018, 515, pp.572-579
Journal articles hal-01965453v1
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Mechanism of Enhanced Triplet Decay of Thionucleobase by Glycosylation and Rate-Modulating Strategies

Shuming Bai , Mario Barbatti
Physical Chemistry Chemical Physics, 2018, 20 (24), pp.16428-16436
Journal articles hal-01965457v1