Personal webpage for Dr. Yunwen Tao



Yunwen Tao      

Hello, I'm Yunwen.

I work as a post-doc with Prof. Elfi Kraka at Southern Methodist University.

I studied under Prof. Dieter Cremer (deceased) and Prof. Elfi Kraka, then received my doctoral degree in theoretical chemistry at SMU in 2018.

My prior research covers multiple areas including chemical bonding, vibrational spectroscopy, chemical similarity, reaction mechanism, curvilinear coordinates and material chemistry.

I enjoy developing new theories and tools in the field of computational chemistry. I'm familiar with Fortran 77/90, Python and C++ languages.

I would be glad to review manuscripts related to my expertise for international journals and conferences.

[My Google Scholar] [GitHub]

[Email: ]


Selected Publications

i. Method development on local vibrational mode theory


[1] Y. Tao, C. Tian, N. Verma, W. Zou, C. Wang, D. Cremer, E. Kraka, Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis, J. Chem. Theory Comput. 14, 2558 (2018).

[2] Y. Tao, W. Zou, D. Sethio, N. Verma, Y. Qiu, C. Tian, D. Cremer, E. Kraka, In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems, J. Chem. Theory Comput. 15, 1761 (2019).

[3] Y. Tao, W. Zou, S. Nanayakkara, E. Kraka, PyVibMS: A PyMOL Plugin for Visualizing Vibrations in Molecules and Solids, J. Mol. Model. 26, 290 (2020).

[4] Y. Tao, W. Zou, S. Nanayakkara, M. Freindorf, E. Kraka, A Revised Formulation of the Generalized Subsystem Vibrational Analysis (GSVA), Theor. Chem. Acc. 140, 31 (2021).

[5] E. Kraka, W. Zou, Y. Tao, Decoding Chemical Information From Vibrational Spectroscopy Data – Local Vibrational Mode Theory, WIREs: Comput. Mol. Sci. 10, e1480 (2020).


ii. Quantum chemical method


[1] Y. Tao, Z. Pei, N. Bellonzi, Y. Mao, Z. Zou, W. Liang, Z. Yang, Y. Shao, Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital Implementation, Int. J. Quantum Chem. 120, e26123 (2020).


iii. Hydrogen bonding, water


[1] Y. Tao, W. Zou, J. Jia, W. Li, D. Cremer, Different Ways of Hydrogen Bonding in Water – Why Does Warm Water Freeze Faster than Cold Water?, J. Chem. Theory Comput. 13, 55 (2017).

[2] Y. Tao, W. Zou, E. Kraka, Strengthening of Hydrogen Bonding with the Push-Pull Effect, Chem. Phys. Lett. 685, 251 (2017).

[3] S. Nanayakkara1, Y. Tao1, E. Kraka, Comment on: Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of SAPT, J. Comput. Chem. 42, 516 (2021).

[4] N. Verma, Y. Tao, E. Kraka, Systematic Detection and Characterization of Hydrogen Bonding in Proteins via Local Vibrational Modes, J. Phys. Chem. B 125, 2551 (2021).


iv. Chemical similarity, QSAR/QSPR, molecular vibration


[1] Y. Tao, W. Zou, D. Cremer, E. Kraka, Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Monosubstituted Benzenes, J. Phys. Chem. A 121, 8086 (2017).

[2] Y. Tao, W. Zou, D. Cremer, E. Kraka, Correlating the Vibrational Spectra of Structurally Related Molecules: A Spectroscopic Measure of Similarity, J. Comput. Chem. 39, 293 (2018).

[3] N. Verma1, Y. Tao1, B. L. Marcial, E. Kraka, Correlation Between Molecular Acidity (pKa) and Vibrational Spectroscopy, J. Mol. Model. 25, 48 (2019).

[4] N. Verma1, Y. Tao1, W. Zou, X. Chen, X. Chen, M. Freindorf, E. Kraka, A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory, Sensors 20, 2358 (2020).


v. Homogeneous Catalyst for Hydrogen Evolution Reaction


[1] Z. Pan1, Y. Tao1, Q. He1, Q. Wu, L. Chen, Z. Wei, J. Wu, J. Lin, D. Sun, Q. Zhang, D. Tian, G. Luo, The Difference Se Makes: A Bio-Inspired Dppf-Supported Nickel Selenolate Complex Boosts Dihydrogen Evolution with High Oxygen Tolerance, Chem. Eur. J. 24, 8275 (2018).

[2] G. Luo, H. Zhang, Y. Tao, Q. Wu, D. Tian, Q. Zhang, Recent Progress in Ligand-Centered Homogeneous Electrocatalysts for Hydrogen Evolution Reaction, Inorg. Chem. Front. 6, 343 (2019).

[3] A. Xie, Y. Tao*, C. Peng, G. Luo*, A Nickel Pyridine-Selenolate Complex for the Photocatalytic Evolution of Hydrogen from Aqueous Solutions, Inorg. Chem. Commun. 110, 107598 (2019).

[4] W. Xiao, Y. Tao*, G. Luo*, Hydrogen Formation Using A Synthetic Heavier Main-Group Bismuth-Based Electrocatalyst, Int. J. Hydrog. Energy 45, 8177 (2020).

[5] W. Xiao, Y. Tao, Y. Zhao, J. Luo, W. Lai, Synthesis, Crystal Structure and Photochemical H2 Generation of A Co-Based Supramolecular Assembly Containing A Bisthienyl Bodipy Sensitizer, Inorg. Chem. Commun. 113, 107800 (2020).


vi. Molecular crystals, MOF, non-covalent forces


[1] Y. Tao, Y. Qiu, W. Zou, S. Nanayakkara, S. Yannacone, E. Kraka, In Situ Assessment of Intrinsic Strength of X-I⋯OA-Type Halogen Bonds in Molecular Crystals with Periodic Local Vibrational Mode Theory, Molecules 25, 1589 (2020).

[2] Z. Zhang, Y. Tao, H. Tian, Q. Yue, S. Liu, Y. Liu, X. Li, Y. Lu, Z. Sun, E. Kraka, S. Liu, Chelation-Assisted Selective Etching Construction of Hierarchical Polyoxometalate-Based Metal-Organic Framework, Chem. Mater. 32, 5550 (2020).

[3] C. A. McConville, Y. Tao, H. A. Evans, B. A. Trump, J. B. Lefton, W. Xu, A. A. Yakovenko, E. Kraka, C. M. Brown, T. Runčevski, Peritectic Phase Transition of Benzene and Acetonitrile Into a Cocrystal Relevant to Titan, Saturn’s Moon, Chem. Commun. 56, 13520 (2020).

[4] M. Huang, R. Qiu, Z. Pan, D. Tian, Y. Tao*, J. Lin*, G. Luo*, Thermally Triggered Isomerization in a Naphthalene-Based Acylhydrazone with Solid-State Optical Nonlinearity Response, Eur. J. Inorg. Chem. 2020, 4313 (2020).


vii. Curvilinear coordinates, fluxionality


[1] W. Zou1, Y. Tao1, E. Kraka, Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes: A Conceptual Extension of Cremer-Pople Puckering Coordinates, J. Chem. Theory Comput. 16, 3162 (2020).

[2] W. Zou, Y. Tao, E. Kraka, Systematic Description of Molecular Deformations with Cremer–Pople Puckering and Deformation Coordinates Utilizing Analytic Derivatives: Applied to Cycloheptane, Cyclooctane, and Cyclo[18]carbon, J. Chem. Phys. 152, 154107 (2020).

[3] Y. Tao, W. Zou, G. Luo, E. Kraka, Describing Polytopal Rearrangement Processes of Octacoordinate Structures. I. Renewed Insights into Fluxionality of the Rhenium Polyhydride Complex ReH5(PPh3)2(Pyridine), Inorg. Chem. 60, 2492 (2021).


viii. Reaction mechanism, unified reaction valley approach


[1] H. Cui, J. Zhang, Y. Tao, C. Cui, Controlled Oxidation of an NHC-Stabilized Phosphinoaminosilylene with Dioxygen, Inorg. Chem. 55, 46 (2016).

[2] M. Freindorf, Y. Tao, D. Sethio, D. Cremer, E. Kraka, New Mechanistic Insights into the Claisen Rearrangement of Chorismate — A Unified Reaction Valley Approach Study, Mol. Phys. 117, 1172 (2019).

[3] E. Kraka, W. Zou, Y. Tao, M. Freindorf, Exploring the Mechanism of Catalysis with the Unified Reaction Valley Approach (URVA)—A Review, Catalysts 10, 691 (2020).

[4] S. Nanayakkara, M. Freindorf, Y. Tao, E. Kraka, Modeling Hydrogen Release from Water with Borane and Alane Catalysts: A Unified Reaction Valley Approach, J. Phys. Chem. A 124, 8978 (2020).

[5] M. Z. Makoś, M. Freindorf, Y. Tao, E. Kraka, Theoretical Insights into [NHC]Au(I) Catalyzed Hydroalkoxylation of Allenes: A Unified Reaction Valley Approach Study, J. Org. Chem. 86, 5714 (2021).


ix. Coinage metal cluster


[1] W. Xiao, A. Xie, Y. Tao*, G. Luo*, Synthesis, Crystal Structure, DFT Analysis and Properties of A Sub-Nanometer Sized Hexanuclear Silver(I) Cluster, J. Mol. Struct. 1207, 127789 (2020).

[2] C. Deng, C. Sun, Z. Wang, Y. Tao, Y. Chen, J. Lin, G. Luo, B. Lin, D. Sun, L. Zheng, A Sodalite-Type Silver Orthophosphate Cluster in a Globular Silver Nanocluster, Angew. Chem. Int. Ed. 59, 12659 (2020).


x. Biochemistry, RNA design, machine learning


[1] C. Guo, Y. Chen, Y. Zheng, W. Zhang, Y. Tao, J. Feng, L. Tang, Exploring the Enatioselective Mechanism of Halohydrin Dehalogenase from Agrobacterium radiobacter AD1 by Iterative Saturation Mutagenesis, Appl. Environ. Microbiol. 81, 2919 (2015)

[2] Z. Tang, D. Li, Y. Luan, L. Zhu, H. Du, Y. Tao, Y. Wang, D. M. Haddleton, H. Chen, Conjugation of Polymers to Proteins Through an Inhibitor-Derived Peptide: Taking up the Inhibitor Berth, Chem. Commun. 51, 10099 (2015)

[3] S. Jain1, Y. Tao1, T. Schlick, Inverse Folding with RNA-As-Graphs Produces a Large Pool of Candidate Sequences with Target Topologies, J. Struct. Biol. 209, 107438 (2020).

[4] L. Huang, L. Wang, X. Hu, S. Chen, Y. Tao, H. Su, J. Yang, W. Xu, V. Vedarethinam, S. Wu, B. Liu, X. Wan, J. Lou, Q. Wang, Kun Qian, Machine Learning of Serum Metabolic Patterns Encodes Early-Stage Lung Adenocarcinoma, Nat. Commun. 11, 3556 (2020).




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