An Ethnographic Study on the CI of A Large Scale Project

Authors: Wang, Zikuan, Liu, Bohan, Zhan, Zeye, Zhang, He, Li, Gongyuan

Source: 2024 IEEE/ACM 46th International Conference on Software Engineering: Software Engineering in Practice (ICSE-SEIP) ICSE-SEIP Software Engineering: Software Engineering in Practice (ICSE-SEIP), 2024 IEEE/ACM 46th International Conference on. :287-297 Apr, 2024

Relation: 2024 IEEE/ACM 46th International Conference on Software Engineering: Software Engineering in Practice (ICSE-SEIP)

When do tripdoublet states fluoresce? A theoretical study of copper(II) porphyrin

Authors: Wang, Xingwen, Wu, Chenyu, Wang, Zikuan, Liu, Wenjian

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2307.07886

NAC-TDDFT: Time-dependent density functional theory for nonadiabatic couplings

Authors: Wang, Zikuan, Wu, Chenyu, Liu, Wenjian

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2105.10804

iOI: an Iterative Orbital Interaction Approach for Solving the Self-Consistent Field Problem

Authors: Wang, Zikuan, Liu, Wenjian

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2105.00205

Coordination dynamics of iron enables the selective C–N coupling but bypasses unwanted C–H hydroxylation in Fe(II)/α-ketoglutarate- dependent non-heme enzymes

Authors: Zhang, Xuan, Liu, Jia, Liao, Langxing, Wang, Zikuan, Wang, Binju ^*

Source: In Chinese Journal of Catalysis July 2024 62:131-144

The Gap Between Trustworthy AI Research and Trustworthy Software Research: A Tertiary Study.

Authors: Liu, Bohan¹, bohanliu@nju.edu.cn, Li, Gongyuan¹, mf21320080@smail.nju.edu.cn, Zhang, He¹, hezhang@nju.edu.cn, Jin, Yuzhe², jinyz1212@outlook.com, Wang, Zikuan¹, mg21320016@smail.nju.edu.cn, Shao, Dong¹, dongshao@nju.edu.cn

Source: ACM Computing Surveys; Mar2025, Vol. 57 Issue 3, p1-40, 40p

Arene Ring Expansion by Ruthenium η6‐Arene Complexes.

Authors: Whitehurst, William G.¹, Schulte, Tim^1,2, Wang, Zikuan¹, Waldbach, Felix¹, Ritter, Tobias¹, ritter@kofo.mpg.de

Source: Angewandte Chemie; 2/3/2025, Vol. 137 Issue 6, p1-8, 8p

Arene Ring Expansion by Ruthenium η⁶‐Arene Complexes.

Authors: Whitehurst, William G., Schulte, Tim, Wang, Zikuan, Waldbach, Felix, Ritter, Tobias

Source: Angewandte Chemie; 2/3/2025, Vol. 137 Issue 6, p1-8, 8p

Tuning the UV/Vis Absorption Spectra of Electrochromic Small Molecular Radicals Through Bridge Modulation

Authors: Yu, Lirong, Shi, Ming, Wang, Zikuan, Xing, Xing, Umair Ali, Muhammad, He, Yaowu, Meng, Hong

Source: Chemphyschem. 22(16):1684-1691

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100128269489.0x000001&indx=1&recIds=ETOCvdc_100128269489.0x000001

cis-Dihydroxylation by Synthetic Iron(III)–Peroxo Intermediates and Rieske Dioxygenases: Experimental and Theoretical Approaches Reveal the Key O–O Bond Activation Step.

Authors: Wu, Peng, Zhu, Wenjuan, Chen, Yanru, Wang, Zikuan, Kumar, Akhilesh, Wang, Binju, Nam, Wonwoo

Source: Journal of the American Chemical Society; 11/6/2024, Vol. 146 Issue 44, p30231-30241, 11p

Levels and inhalation health risk of neonicotinoid insecticides in fine particulate matter (PM2.5) in urban and rural areas of China

Authors: Zhou, Ying, Guo, Junyu, Wang, Zikuan, Zhang, Boya, Sun, Zhe, Yun, Xiao, Zhang, Jianbo

Source: In Environment International September 2020 142

Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules.

Authors: Wang, Zikuan¹ (AUTHOR), Neese, Frank¹ (AUTHOR) neese@kofo.mpg.de

Source: Journal of Chemical Physics. 5/14/2023, Vol. 158 Issue 18, p1-25. 25p.

Subject Terms: *DIATOMIC molecules, *ATOMIC charges, *IONIZATION energy, *ATOMIC orbitals, *ELECTRON affinity, *NATURAL orbitals

Chlorination versus hydroxylation selectivity mediated by the non-heme iron halogenase WelO5Electronic supplementary information (ESI) available: Detailed system setup, PES scans at the QM/MM level, and Cartesian coordinates of optimized structures (PDF). See DOI: 10.1039/d0cp00791a

Authors: Zhang, Xuan, Wang, Zikuan, Gao, Jun, Liu, Wenjian

Source: Physical chemistry chemical physics. 22(16):8699-8712

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100108015674.0x000001&indx=1&recIds=ETOCvdc_100108015674.0x000001

Efficient and Robust Ab Initio Self-Consistent Field Acceleration Algorithm Based on a Semiempirical Model Hamiltonian

Authors: Qin, Langyuan, Wang, Zikuan, Suo, Bingbing

Source: Journal of Chemical Theory and Computation; October 2024, Vol. 20 Issue: 20 p8921-8933, 13p

Beyond carbocations: Synthesis, structure and reactivity of heavier Group 14 element cations

Authors: Fang, Huayi, Wang, Zikuan, Fu, Xuefeng

Source: In Coordination Chemistry Reviews 1 August 2017 344:214-237

Stochastic and low-scaling techniques/extended systems: general discussion.

Authors: Alavi, Ali, Atalar, Kemal, Berkelbach, Timothy C., Booth, George H., Chen, Ji, Danilov, Don, Dobrautz, Werner, Evangelista, Francesco A., Harsha, Gaurav, Kapil, Venkat, Liao, Ke, Loos, Pierre-François, Nandipati, Krishna Reddy, Plasser, Felix, Prentice, Andrew W., Reiher, Markus, Rubenstein, Brenda, Shi, Benjamin Xu, Thom, Alex J. W., Wang, Zikuan

Source: Faraday Discussions; 2024, Issue 254, p570-585, 16p

Pushing the Limit of Photo-Controlled Polymerization: Hyperchromic and Bathochromic Effects.

Authors: Wang, Zhilei, Zhang, Zipeng, Wu, Chenyu, Wang, Zikuan, Liu, Wenjian

Source: Molecules; May2024, Vol. 29 Issue 10, p2377, 15p

Subject Terms: MOLECULAR orbitals, LIGHT absorbance, POLYMERIZATION, ABSORPTION spectra, PHOTOCHEMICAL curing, ENERGY transfer

Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies.

Authors: Bistoni, Giovanni, Altun, Ahmet, Wang, Zikuan, Neese, Frank

Source: Accounts of Chemical Research; 5/7/2024, Vol. 57 Issue 9, p1411-1420, 10p

Ruthenium Phenoxo Complexes: An Isolobal Ligand to Cp with Improved Properties

Authors: Schulte, Tim, Wang, Zikuan, Li, Chen-Chen, Hamad, Aboubakr, Waldbach, Felix, Pampel, Julius, Petzold, Roland, Leutzsch, Markus, Bahns, Fritz, Ritter, Tobias

Source: Journal of the American Chemical Society; June 2024, Vol. 146 Issue: 23 p15825-15832, 8p

Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory.

Authors: Wang, Zikuan^1,2 (AUTHOR), Li, Zhendong³ (AUTHOR), Zhang, Yong² (AUTHOR), Liu, Wenjian² (AUTHOR) liuwj@sdu.edu.cn

Source: Journal of Chemical Physics. 10/28/2020, Vol. 153 Issue 16, p1-17. 17p.

Subject Terms: *TIME-dependent density functional theory, *EXCITED state energies, *EXCITED states