shaohui zheng profile

? Semiclassical Initial Value Representation (SC-IVR) theory including linearized SC-IVR and its application to non-adiabatic electronic scattering system

? LSC-IVR electronic and molecular dynamics simulation and coding

Engineer, Nuclear Physical&Chemical Research Institute of Engineering

Industry, TianJin, China1995–2000

Education

Ph.D. in Computational Chemistry, State University of New York at Buffalo, NY 2003 -2009

? Advisor: Professor Jochen Autschbach

? Dissertation: Density functional calculation of nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) properties: Molecular dynamics and static solvent shell models with molecular orbital and natural bond orbital analysis.

? Ab initio molecular dynamics to investigate the solvent effect, heavy metal and relativistic effects.

? Molecular and Natural Bonding Orbital analysis of NQR module implementation in Amsterdam Density Functional software package.

M.S. in Computational Chemistry, Nankai University, Tianjin, China 2000-2003

? Advisor: Prof. Lin, Shaofan

? Dissertation: Modern chemical general software package development: modules’ design and structure of general platform.

? Development of Chemical General Software package with C/C++ for Department of Education of China and provide often-used arithmetic Dynamic-Link Library (DLL) products.

B.S. in Physical Chemistry, Nankai University, Tianjin, China1991-1995

Teaching Experiences

Mentor

Current Students

Wenlan Chen, Master student (Southwest University) 2017

Wuke Qiu, Master student (Southwest University) 2018

Jie Zhang, Master student (Southwest University) 2018

Former Students

Suoping Peng, Master student (Southwest University) 2016

Chao Peng, Master student (Southwest University) 2016

Mengyue Xiao, Master student (Southwest University) 2015

Yongping Tian, Master student (Southwest University) 2014

Lu Chen, undergraduate student (Southwest University) 2014

Xue Chen, undergraduate student (Southwest University) 2014

Xiaoping Xu, undergraduate student (Southwest University) 2015

Wenjing Wang, undergraduate student (Southwest University) 2015

Kelly Fleming, PhD candidate (University of Washington) 2013

Kayla Vanous, PhD candidate (University of Washington) 2013

Heidi Philips, PhD candidate (University of Michigan) 2010-2012

Alexander Hyla, Undergraduate (University of Michigan) 2010-2011

Chenchen Song, Undergraduate (Tsinghua University, China) 2011

Francis Devine, Undergraduate (University of Michigan) 2010-2012

Pavel Okun, Undergraduate (University of Michigan) 2012

Teaching Assistant, Department of Chemistry, University at Buffalo, USA 2004-2008

? Physical Chemistry, Physical Chemistry Laboratory, and Basic Quantum Theory

? Developed and gave a series of lectures instructing the experimental process and computer calculations. Held office hours and graded homework. Helped to evaluate student presentations.

Graduate Assistant, Department of Chemistry, University at Buffalo, USA2003-2004

? Physical Chemistry

? Held office hours and graded homework. Helped to evaluate student presentations.

Teaching Assistant, Department of Chemistry, Nankai University, China2000-2003

? Inorganic Chemistry, and Physical Chemistry Laboratory

? Graded, designed laboratory experiments, and trained and gave lectures to freshmen.

Honors and Certifications

The Third-Class Prize for Innovation and Entrepreneurship of Chongqing Municipal Human Resources and Social Security Bureau 2019

The Third-Class Prize for Innovation and Entrepreneurship of Chongqing Municipal Human Resources and Social Security Bureau 2018

China Innovation and Entrepreneurship Competition, Chongqing Best Final Incubation Team 2017

Scientific Consultant for Chongqing Municipal Government 2016

Certification of Combustion Summer Short-Course, Princeton University 2013

Certification of Completion Postdoctoral Short-Course on College Science Teaching

University of Michigan 2011

Mattern-Cgler Amara Reward, Department of Chemistry, University at Buffalo 2007

? For exemplary teaching at the undergraduate level

The Graduate Student Employees Union Professional Development Award of the State of New York 2006

The Second-Class Scholarship, Nankai University 2001

The Third-Class Prize, the Department of Nuclear Industry, China 1998

? For the research of critical flowing quantity of metal liquid on the solid surface

Publications (Google Scholar citations: 916, H_index:16)

Publications as Professor, Southwest University, Chongqing, China, since 2015

[1] Y. Xiang, S. Peng, S. Zheng, Theoretical studies of photovoltaic properties of five new silol dithiophene based D2-A-D1-A-D2 donors, Int. J. Quantum Chem 120 (2020) e26047.

[2] W. Qiu, Z. Chen, S. Zheng, A computational study on nuclear magnetic resonance parameters of defects of graphene, Physica E: Low-dimensional Systems and Nanostructures 115 (2020) 113693.

[3] J. Zhang, S. Peng, Y. Wei, S. Zheng, A theoretical study of the absorption spectra of electron-deficient pentacene derivatives using DFT and TDDFT, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 225 (2020) 117480.

[4] W. Wang, S. Zheng, Exploring odd-even effects of simple oligomer-like DRCNnT series: a study based on density functional theory/time-dependent density functional theory calculations, Int. J. Quantum Chem n/a (2020) e26066.

[5] W. Chen, Z. Chen, S. Zheng, The influence of driving force on intramolecular electron transfer: A theoretical study of subphthalocyanine-AzaBODIPY-C60 supramolecular triad, Int. J. Quantum Chem n/a (2020) e26131.

[6] W. Chen, S. Peng, Z. Chen, S. Zheng, A theoretical investigation of the effects of metal substituted boron subphthalocyanine chloride on the performance of subPC/C60 organic solar cells, Mater. Chem. Phys. 243 (2020) 122590.

[7] C. Xu, Y. Xiang, S. Zheng, Understanding the influence of molecular arrangements on the charge transfer properties at donor-acceptor interface: A computational study of subPC/C70 solar cell, Journal of Photochemistry and Photobiology A: Chemistry 390 (2020) 112346.

[8] X. Xu, S. Zheng, Designing new donor materials based on functionalized DCCnT with different electron-donating groups: A density functional theory (DFT) and time dependent density functional theory (TDDFT)-based study, Int. J. Quantum Chem n/a (2020) e26112.

[9] W. Wang, S. Zheng, Exploring odd-even effects of simple oligomer-like DRCNnT series: a study based on density functional theory/time-dependent density functional theory calculations, Int. J. Quantum Chem 120 (2020) e26066.

[10] G. Zhou, Z. Ren, B. Sun, J. Wu, Z. Zou, S. Zheng, L. Wang, S. Duan, Q. Song, Capacitive effect: An original of the resistive switching memory, Nano Energy 68 (2020) 104386.

[11] W. Chen, S. Peng, S. Zheng, A theoretical study on electronic spectra of a novel series of metal substituted boron subphthalocyanine chloride, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 229 (2020) 118018.

[12] D. Long, W. Chen, X. Rao, S. Zheng, Y. Zhang, Synergetic effect of C60/g-C3N4 nanowire composites for enhanced photocatalytic H2 evolution under visible light irradiation, ChemCatChem n/a (2020).

[13] D. Long, W. Chen, S. Zheng, X. Rao, Y. Zhang, Barium and phosphorus functioned g-C3N4 microtubes with efficient photocatalytic H2 evolution under visible light irradiation, Industrial & Engineering Chemistry Research (2020).

[14] G. Li, S. Zheng, A computational study of the effects of axial halogen substitutions of boron subphthalocyanines on their electronic spectra in solution and in the solid state, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2019) 117180.

[15] G. Zhou, J. Wu, L. Wang, B. Sun, Z. Ren, C. Xu, Y. Yao, L. Liao, G. Wang, S. Zheng, P. Mazumder, S. Duan, Q. Song, Evolution map of the memristor: from pure capacitive state to resistive switching state, Nanoscale 11 (2019) 17222-17229.

[16] G. Li, S. Zheng, Exploring the effects of axial halogen substitutions of boron subphthalocyanines on the performance of BsubPC/C60 organic solar cells: a DFT/TDDFT-based computational study, New J. Chem. 43 (2019) 12719-12726.

[17] S. Peng, S. Zheng, A computational investigation on core-expanded subphthalocyanines, Int. J. Quantum Chem 119 (2019) e25942.

[18] G. Zhou, Z. Ren, L. Wang, J. Wu, B. Sun, A. Zhou, G. Zhang, S. Zheng, S. Duan, Q. Song, Resistive switching memory integrated with amorphous carbon-based nanogenerators for self-powered device, Nano Energy 63 (2019) 103793.

[19] X.H. Cai, H.Y. Mei, M. Tang, Q. Hui, S. Zheng, Q. Song, M. Wang, First-principles investigations of a new trigonal boron nitride, Physica E: Low-dimensional Systems and Nanostructures 114 (2019) 113573.

[20] Q. Chen, H. Dou, S. Zheng, X. Rao, Y. Zhang, Photocatalytic H2 evolution and MB degradation over nickel-doped graphitic carbon nitride microwires under visible light irradiation, Journal of Photochemistry and Photobiology A: Chemistry 382 (2019) 111931.

[21] X. Chen, W. Chen, S. Zheng, Reproduction of the UV-vis spectra of boron subphthalocyanine chloride in different solvents using time-dependent generalized Kohn–Sham density functionals with first solvation shell, J. Porphyrins Phthalocyanines (2018) 1-9.

[22] H. Dou, S. Zheng, Y. Zhang, Graphitic Carbon Nitride with S and Fe (III) Codoping for Improved Photodegradation Performance, Catal. Lett. 148 (2018) 601-611.

[23] H. Dou, S. Zheng, Y. Zhang, The effect of metallic Fe (II) and nonmetallic S codoping on the photocatalytic performance of graphitic carbon nitride, RSC Advances 8 (2018) 7558-7568.

[24] M. Xiao, Y. Tian, S. Zheng, An insight into the relationship between morphology and open circuit voltage/electronic absorption spectrum at donor-acceptor interface in boron subphthalocyanine chloride/C70 solar cell: A DFT/TDDFT exploration, Org. Electron. 59 (2018) 279-287.

[25] H.Y. Mei, Y. Pang, D.Y. Liu, N. Cheng, S. Zheng, Q. Song, M. Wang, Electronic and mechanic properties of trigonal boron nitride by first-principles calculations, Physica E: Low-dimensional Systems and Nanostructures 101 (2018) 16-21.

[26] X. Chen, S. Zheng, Inferring the molecular arrangements of boron subphthalocyanine chloride in thin film from a DFT/TDDFT study of molecular clusters and experimental electronic absorption spectra, Org. Electron. 62 (2018) 667-675.

[27] R. You, H. Dou, L. Chen, S. Zheng, Y. Zhang, Graphitic carbon nitride with S and O codoping for enhanced visible light photocatalytic performance, RSC Advances 7 (2017) 15842-15850.

[28] S. Zheng, Y. Tian, X. Chen, M. Xiao, Design of a sub phthalocyanine-based hybrid donor of photovoltaic materials and its theoretical investigation, AIP Conf. Proc., AIP Publishing, 2017, pp. 020003.

[29] S. Zheng, M. Xiao, Y. Tian, X. Chen, Prediction of the lowest charge-transfer excited-state energy at the donor–acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn–Sham functionals, J. Mol. Model. 23 (2017) 235.

Publications as Postdoctoral Fellow, PhD, and Master, since 2003

[30] S. Zheng, J. Pfaendtner, Enhanced sampling of chemical and biochemical reactions with metadynamics, Mol. Simul. 41 (2015) 55-72.

[31] S. Zheng, J. Pfaendtner, Car–Parrinello Molecular Dynamics+ Metadynamics Study of High-Temperature Methanol Oxidation Reactions Using Generic Collective Variables, J. Phys. Chem. C 118 (2014) 10764-10770.

[32] H. Phillips, S. Zheng, E. Geva, B. Dunietz, Predictive computational methods for charge transfer in organic optoelectronic materials, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2013.

[33] S. Zheng, E. Geva, B.D. Dunietz, Solvated charge transfer states of functionalized anthracene and tetracyanoethylene dimers: A computational study based on a range separated hybrid functional and charge constrained self-consistent field with switching Gaussian polarized continuum models, J. Chem. Theory Comput. 9 (2013) 1125-1131.

[34] B.D. Dunietz, S. Zheng, H. Phillips, E. Geva, (1) Modeling emissive charge-transfer states in solution phase functionalized silsesquioxanes.(2) On symmetry hidden charge transfer states: Lessons for the design of functionals, APS Meeting Abstracts, 2012.

[35] H. Hashemi, X. Ma, J. Kieffer, S.E. Morris, M. Shtein, S. Zheng, E. Geva, B. Dunietz, Investigation of Interfaces between Sub-Phthalocyanine and C60 using First-Principles Calculations, APS Meeting Abstracts, 2012.

[36] H. Phillips, S. Zheng, A. Hyla, R. Laine, T. Goodson III, E. Geva, B.D. Dunietz, Ab initio calculation of the electronic absorption of functionalized octahedral silsesquioxanes via time-dependent density functional theory with range-separated hybrid functionals, J. Phys. Chem. A 116 (2012) 1137-1145.

[37] S. Zheng, H. Phillips, E. Geva, B.D. Dunietz, Ab initio study of the emissive charge-transfer states of solvated chromophore-functionalized silsesquioxanes, J. Am. Chem. Soc. 134 (2012) 6944-6947.

[38] S. Zheng, J. Autschbach, Modeling of Heavy‐Atom–Ligand NMR Spin–Spin Coupling in Solution: Molecular Dynamics Study and Natural Bond Orbital Analysis of Hg? C Coupling Constants, Chemistry-A European Journal 17 (2011) 161-173.

[39] S. Zheng, H.L. Phillips, E. Geva, B. Dunietz, Is the silsesquioxane cage a scaffold or electron acceptor? A TDDFT study of electronic spectra of octa-silsesquioxane coupled with chromophores, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2011.

[40] J. Autschbach, S. Zheng, R.W. Schurko, Analysis of electric field gradient tensors at quadrupolar nuclei in common structural motifs, Concepts in Magnetic Resonance Part A 36 (2010) 84-126.

[41] J. Autschbach, S. Zheng, Relativistic computations of NMR parameters from first principles: theory and applications, Annual Reports on NMR Spectroscopy 67 (2009) 1-95.

[42] J. Autschbach, S. Zheng, Annual Reports on NMR Spectroscopy, Webb, GA, Ed 67 (2009) 1-95.

[43] A.J. Rossini, R.W. Mills, G.A. Briscoe, E.L. Norton, S.J. Geier, I. Hung, S. Zheng, J. Autschbach, R.W. Schurko, Solid-state chlorine NMR of group IV transition metal organometallic complexes, J. Am. Chem. Soc. 131 (2009) 3317-3330.

[44] A. Sutrisno, A.Y. Lo, J.A. Tang, J.L. Dutton, G.J. Farrar, P.J. Ragogna, S. Zheng, J. Autschbach, R.W. Schurko, Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se–N heterocycles, Can. J. Chem. 87 (2009) 1546-1564.

[45] T.M. Alam, J.S. Clawson, F. Bonhomme, S.G. Thoma, M.A. Rodriguez, S. Zheng, J. Autschbach, A solid-state NMR, X-ray diffraction, and ab initio investigation into the structures of novel tantalum oxyfluoride clusters, Chem. Mater. 20 (2008) 2205-2217.

[46] J. Autschbach, S. Zheng, Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs, Magn. Reson. Chem. 46 (2008).

[47] A.M. Boshaala, S.J. Simpson, J. Autschbach, S. Zheng, Synthesis and Characterization of the Trihalophosphine Compounds of Ruthenium [RuX2 (η6-cymene)(PY3)](X= Cl, Br, Y= F, Cl, Br) and the Related PF2 (NMe2) and P (NMe2) 3 Compounds; Multinuclear NMR Spectroscopy and the X-ray Single Crystal Structures of [RuBr2 (η6-cymene)(PF3)],[RuBr2 (η6-cymene)(PF2 {NMe2})], and [RuI2 (η6-cymene)(P {NMe2} 3)], Inorg. Chem. 47 (2008) 9279-9292.

[48] M. Gerken, P. Hazendonk, A. Iuga, J. Nieboer, M. Tram?ek, E. Goreshnik, B. ?emva, S. Zheng, J. Autschbach, Solid-state NMR spectroscopic study of coordination compounds of XeF2 with metal cations and the crystal structure of [Ba (XeF2) 5][AsF6] 2, Inorg. Chem. 46 (2007) 6069-6077.

[49] J. Autschbach, S. Zheng, Density functional computations of 99Ru chemical shifts: relativistic effects, influence of the density functional, and study of solvent effects on fac—[Ru (CO) ₃I₃]^?, Magn. Reson. Chem. 44 (2006) 989-1007.

Presentations

Selected presentations as Professor, Southwest University, Chongqing, China, since 2015

1. The Third International Symposium on Molecular Design of Optoelectronic Materials Beijing, 2019, invited speaker.

2. The 3rd National Combustion Chemistry Conference of the Chinese Chemical Society, Chengdu, 2019, invited speaker

3. The 3rd National Solar Materials and Solar Cell Symposium, Shenzhen, 2019, invited speaker.

4. The International Conference on Simulation and the Annual Conference of Molecular Simulation Periodicals, Hangzhou, 2019, invited speaker.

5. The 31st Annual Conference of the Chinese Chemical Society, Hangzhou, 2019, Oral presentation.

6. The second International Conference on Clean Energy Materials and Technologies , Suzhou, 2019, keynote speaker

7. Chairman, Academic Conference on Theoretical and High Performance Computing Materials, Chemistry and Physics, 2018, Chongqing

8. The 2nd National Solar Materials and Solar Cell Symposium, Guangzhou, China 2018, invited speaker.

9. The 2nd International Symposium on Molecular Design of Optoelectronic Materials Report, Beijing. 2018, invited speaker

10. International Thin Film Technology Symposium, Chongqing, 2018, keynote speaker

11. Chairman, Symposium on Novel Materials of Energy, Chongqing, China, 2016

Selected presentations as Postdoctoral Fellow, PhD, and Master, since 2003

12. Philips, H. and Zheng, S. and Geva, E. and Dunietz, B. “Predictive computational methods for charge transfer in organic optoelectronic materials”. The 246th American Chemical Society National Meeting, 2013

13. Dunietz, B. and Zheng, S. and Philips, H. and Geva, E. “(1) Modeling emissive charge-transfer states in solution phase functionalized silsesquioxanes.(2) On symmetry hidden charge transfer states: Lessons for the design of functionals”. American Physics Society National Meeting, 2012.

14. Zheng, S. and Philips, H. and Geva, E. and Dunietz, B., oral invited talk, “On solvated charge transfer study, OHSQ aggregations, and subPC-C60 solar cell”. Energy Frontier Research Center, University of Michigan, 2012

15. Zheng, S. and Philips, H. and Geva, E. and Dunietz, B., oral contributing talk, “Is the silsesquioxane cage a scaffold or electron acceptor? A TDDFT study of electronic spectra of octa-silsesquioxane coupled with chromophores”. The 242nd American Chemical Society National Meeting in Denver, Colorado, 2011

16. Zheng, S. and Philips, H. and Geva, E. and Dunietz, B., oral invited talk, “Molecular DFT/TDDFT study of photovoltaic materials: the nature of charge transfer processes”. Energy Frontier Research Center, University of Michigan, 2011

17. Zheng, S. and Philips, H. and Geva, E. and Dunietz, B., poster presentation, “Electronic spectra of functionalized silsesquioxane: A DFT/TDDFT study”. Vaughan Symposium 2011, University of Michigan, 2011

18. Zheng, S. and Philips, H. and Geva, E. and Dunietz, B., oral contributing talk, “Using tuned range-separated hybrid TDDFT to calculate electronic absorption spectra of functionalized octasilsesquioxanes”. The 2011 Midwest Theoretical Chemistry Conference, University of Norte Dame, 2011

19. Zheng, S. and Philips, H. and Geva, E. and Dunietz, B., poster presentation, “On the nature of excited charge transfer states in functionalized silsesquioxanes”. Energy Frontier Research Center (EFRC) at Michigan annual meeting, University of Michigan, 2011

20. Zheng, S. and Philips, H. and Geva, E. and Dunietz, B., poster presentation, “Electron transfer studies in functionalized silsesquioxane complexes using novel time-dependent density functionals”. Energy Frontier Research Center (EFRC) at Michigan annual meeting, University of Michigan, 2011

21. Zheng, S. and Miller, W. H., poster presentation, "LSC-IVR of electronic nonadiabatic dynamics”. The Berkeley Mini Statistical Mechanics Meeting, University of California, Berkeley, 2010

22. Zheng, S. and Autschbach, J., poster presentation, “A better understanding to NMR and NQR properties with natural bond orbital analysis”. The 26th Annual Graduate Student Symposium, University at Buffalo, 2008

23. Zheng, S. and Autschbach, J., oral contributing talk, “Density functional calculation of NMR properties in heavy metal complexes”. The 25th Annual Graduate Student Symposium, University at Buffalo, 2007

Professional Services

Consultant and evaluation expert: National Science Foundation of China, Ministry of Education, Chongqing Municipal Science and Technology Bureau, Beijing Natural Science Foundation Committee, Shaanxi Provincial Science and Technology Department, Hebei Provincial Science and Technology Department, Director of National University Functional Materials Alliance of China, Deputy director of High Performance Computing Special Committee of Chongqing Computer Association, Executive director of Chongqing Functional Materials Association, discipline and specialty construction member of Academic Committee of Southwest University.

Journal referee for ACS Sustainable Chemistry & Engineering, Journal of Hazardous Materials, Journal of Polymer Science Part B: Polymer Physics, Physical Chemistry Chemical Physics, JPCA/B/C, RSC Advances, Synthetic Metals, Journal of Molecular Modeling, Polycyclic Aromatic Compounds, Computational and Theoretical Chemistry/Journal of Molecular Structure, Acta Physico-Chimica Sinica, Chinese Journal of Catalysis, Chemical Data Collections, and SciencePaper Online.