Data4UrbanMobility presented the paper “Data4UrbanMobility: Towards Holistic Data Analytics for Mobility Applications in Urban Regions” at the 5th International Smart City Workshop at the Web Conference 2019. The workshop focused on enhancing every day life in urban environments using digital technologies. Thank you very much for the fruitful discussions!

• Multi-Agent Differential Testing for the Game of Go. Song, Jiaxue; Zhang, Xiao-Yi; Arcaini, Paolo; Ishikawa, Fuyuki; Liu, Yong; Du, Bin L. Montecchi, J. Li, D. Poshyvanyk, D. Zhang (eds.) (2025). 1453–1460.
• Contextual Reasoning for Robust Composed Image Retrieval with Vision-Language Models. Gao, Peng; Lee, Yujian; Liu, Xubo; Zhang, Hui; Chen, Zailong; Hu, Yiyang; Jing, Guquan; Lai, Yunting Z. (Mark) Zhang, E. Ricci, Y. Yan, L. Nie, V. Oria, L. Ballan (eds.) (2025). 349–357.
• AlphaEdit: Null-Space Constrained Knowledge Editing for Language Models. Fang, Junfeng; Jiang, Houcheng; Wang, Kun; Ma, Yunshan; Shi, Jie; Wang, Xiang; He, Xiangnan; Chua, Tat-Seng (2025).
• MME-RealWorld: Could Your Multimodal LLM Challenge High-Resolution Real-World Scenarios that are Difficult for Humans?. Zhang, Yifan; Zhang, Huanyu; Tian, Haochen; Fu, Chaoyou; Zhang, Shuangqing; Wu, Junfei; Li, Feng; Wang, Kun; Wen, Qingsong; Zhang, Zhang; Wang, Liang; Jin, Rong (2025).
• Diversity-driven Cooperating Portfolio of Metaheuristic Algorithms. Zychowski, Adam; Yao, Xin; Mandziuk, Jacek B. Filipic (ed.) (2025). 863–871.
• Steering Protein Family Design through Profile Bayesian Flow. Gong, Jingjing; Pei, Yu; Long, Siyu; Song, Yuxuan; Zhang, Zhe; Huang, Wenhao; Cao, Ziyao; Zhang, Shuyi; Zhou, Hao; Ma, Wei-Ying (2025).
• Perplexity Trap: PLM-Based Retrievers Overrate Low Perplexity Documents. Wang, Haoyu; Dai, Sunhao; Zhao, Haiyuan; Pang, Liang; Zhang, Xiao; Wang, Gang; Dong, Zhenhua; Xu, Jun; Wen, Ji-Rong (2025).
• On the Role of Attention Heads in Large Language Model Safety. Zhou, Zhenhong; Yu, Haiyang; Zhang, Xinghua; Xu, Rongwu; Huang, Fei; Wang, Kun; Liu, Yang; Fang, Junfeng; Li, Yongbin (2025).
• Graph Sparsification via Mixture of Graphs. Zhang, Guibin; Sun, Xiangguo; Yue, Yanwei; Jiang, Chonghe; Wang, Kun; Chen, Tianlong; Pan, Shirui (2025).
• Probing plexciton dynamics with higher-order spectroscopy. Büttner, Simon; Philipp, Luca Nils; Lüttig, Julian; Rödel, Maximilian; Hensen, Matthias; Pflaum, Jens; Mitric, Roland; Brixner, Tobias (2025). 163(4)
• The Electronic Structure of the Superatom Au3+. Kavka, Nikita; Förstel, Marko; Pollow, Kai; Studemund, Taarna; Mitric, Roland; Dopfer, Otto (2025).
• RESTing LLAMA: LLM-based REST API Fuzzing Zimmermann, Keven PhD thesis, Master Thesis. (2025, April).
• DIALECT, a Software Package for Exciton Spectra and Dynamics in Large Molecular Assemblies from Weak to Strong Light–Matter Coupling Regimes. Einsele, Richard; Miao, Xincheng; Philipp, Luca Nils; Mitrić, Roland (2025). 129(30) 6994–7007.
• Improving Multi-Vehicle Perception Fusion with Millimeter-Wave Radar Assistance. Luo, Zhiqing; Wang, Yi; He, Yingying; Wang, Wei (2025). 1–10.
• Visual Content Generation in the Era of Large Foundation Models. Qu, Leigang; Shen, Fei; Zhou, Zhenglin; Lyu, Jiayi; Wang, Wenjie; Jiang, Lu Z. (Mark) Zhang, E. Ricci, Y. Yan, L. Nie, V. Oria, L. Ballan (eds.) (2025). 2140–2142.
• Graph Alignment Using Seed-Oriented Subgraph Matching. Tang, Wei; Lv, Xinglin; Li, Yuang; Zhang, Min; Yang, Hao Z. (Mark) Zhang, E. Ricci, Y. Yan, L. Nie, V. Oria, L. Ballan (eds.) (2025). 1246–1254.
• Exploring Objectness Information via Progressively Decoupled Adaptation for Cross-Domain Detection. Ge, Yiming; Liu, Hui; Shang, Ertong; Du, Junzhao; Zhao, Jie; Niu, Zhaocheng Z. (Mark) Zhang, E. Ricci, Y. Yan, L. Nie, V. Oria, L. Ballan (eds.) (2025). 378–387.
• Magmaw: Modality-Agnostic Adversarial Attacks on Machine Learning-Based Wireless Communication Systems. Chang, Jung-Woo; Sun, Ke; Heydaribeni, Nasimeh; Hidano, Seira; Zhang, Xinyu; Koushanfar, Farinaz (2025).
• PowerRadio: Manipulate Sensor Measurement via Power GND Radiation. Jiang, Yan; Ji, Xiaoyu; Jiang, Yancheng; Wang, Kai; Xu, Chenren; Xu, Wenyuan (2025).
• AEGIS: An Agent-based Framework for Bug Reproduction from Issue Descriptions. Wang, Xinchen; Gao, Pengfei; Meng, Xiangxin; Peng, Chao; Hu, Ruida; Lin, Yun; Gao, Cuiyun L. Montecchi, J. Li, D. Poshyvanyk, D. Zhang (eds.) (2025). 331–342.
• Open-CK: A Large Multi-Physics Fields Coupling benchmarks in Combustion Kinetics. Fei, Zaige; Xu, Fan; Mao, Junyuan; Liang, Yuxuan; Wen, Qingsong; Wang, Kun; Wu, Hao; Wang, Yang (2025).
• Enhancing Deep Learning Transpilation with LLMs: Automation and Semantic Consistency. Li, Xingpei; Jiang, Zhijie; Jia, Zhouyang; Zhang, Yuanliang; Zheng, Si; Zhou, Haifang; Li, Shanshan L. Montecchi, J. Li, D. Poshyvanyk, D. Zhang (eds.) (2025). 1238–1239.
• CCTest: Critical Configuration Testing for Autonomous Driving Systems. Li, Changwen; Sifakis, Joseph; Yan, Rongjie; Zhang, Jian L. Montecchi, J. Li, D. Poshyvanyk, D. Zhang (eds.) (2025). 1203–1207.
• From Few-Label to Zero-Label: An Approach for Cross-System Log-Based Anomaly Detection with Meta-Learning. Zhao, Xinlong; Jia, Tong; He, Minghua; Wu, Yihan; Li, Ying; Huang, Gang L. Montecchi, J. Li, D. Poshyvanyk, D. Zhang (eds.) (2025). 661–665.
• Aligning Core Aspects: Improving Vulnerability Proof-of-Concepts via Cross-Source Insights. Wang, Lingxiao; Dang, Wenjing; Zhao, Mengyao; Wang, Yue; Wu, Xianzong; Chen, Sen L. Montecchi, J. Li, D. Poshyvanyk, D. Zhang (eds.) (2025). 1774–1777.
• Evaluating Large Language Models for Requirements Question Answering in Industrial Aerospace Software. Yang, Longxing; Luo, Yixing; Gao, Hao; Fan, Yingshuang; Zhang, Jingru; Li, Xiaofeng; Dong, Xiaogang; Gu, Bin; Jin, Zhi; Yang, Mengfei L. Montecchi, J. Li, D. Poshyvanyk, D. Zhang (eds.) (2025). 366–377.
• Research Open-Source Software: supporting small communities with technical and social aspects. Paganini, Lavínia L. Montecchi, J. Li, D. Poshyvanyk, D. Zhang (eds.) (2025). 1258–1261.
• Robust One-Shot Price Experiment. Naby, Ali Daei; Farajollahzadeh, Setareh; Hu, Ming I. Ashlagi, A. Roth (eds.) (2025). 1211.
• Reproducing Kernel Hilbert Space Choice Model. Yang, Yiqi; Wang, Zhi; Gao, Rui; Li, Shuang I. Ashlagi, A. Roth (eds.) (2025). 819.
• Self-Resolving Prediction Markets for Unverifiable Outcomes. Srinivasan, Siddarth; Karger, Ezra; Chen, Yiling I. Ashlagi, A. Roth (eds.) (2025). 547–573.
• Information Design for Many Parameters. Nguyen, Thanh; Vohra, Rakesh I. Ashlagi, A. Roth (eds.) (2025). 37.
• Neural Fluid Simulation on Geometric Surfaces. Wang, Haoxiang; Yu, Tao; Qiao, Hui; Dai, Qionghai (2025).
• Kill Two Birds with One Stone: Rethinking Data Augmentation for Deep Long-tailed Learning. Wang, Binwu; Wang, Pengkun; Xu, Wei; Wang, Xu; Zhang, Yudong; Wang, Kun; Wang, Yang (2024).
• Visual Analysis of Complex Temporal Networks Supported by Analytic Provenance. Guo, Yuhan; Luo, Yuchu; Chen, Xinyue; Shao, Hanning; Yuan, Xiaoru; Xu, Kai (2024). 24–25.
• NuwaDynamics: Discovering and Updating in Causal Spatio-Temporal Modeling. Wang, Kun; Wu, Hao; Duan, Yifan; Zhang, Guibin; Wang, Kai; Peng, Xiaojiang; Zheng, Yu; Liang, Yuxuan; Wang, Yang (2024).
• Graph Lottery Ticket Automated. Zhang, Guibin; Wang, Kun; Huang, Wei; Yue, Yanwei; Wang, Yang; Zimmermann, Roger; Zhou, Aojun; Cheng, Dawei; Zeng, Jin; Liang, Yuxuan (2024).
• ChatEval: Towards Better LLM-based Evaluators through Multi-Agent Debate. Chan, Chi-Min; Chen, Weize; Su, Yusheng; Yu, Jianxuan; Xue, Wei; Zhang, Shanghang; Fu, Jie; Liu, Zhiyuan (2024).
• ViDA: Homeostatic Visual Domain Adapter for Continual Test Time Adaptation. Liu, Jiaming; Yang, Senqiao; Jia, Peidong; Zhang, Renrui; Lu, Ming; Guo, Yandong; Xue, Wei; Zhang, Shanghang (2024).
• An 80MS/s 70.79dB-SNDR 60.7fJ/Conv-Step Radiation-Tolerant Semi-Time-interleaved Pipelined-SAR ADC. Li, Zheyi; Berti, Laurent; Lin, Qiuyang; Zhao, Jinghao; Gorbunov, Maxim S.; Thys, Geert; Leroux, Paul (2024). 1–2.
• Toward More Gender-Inclusive Game Jams and Hackathons. Gama, Kiev; Paganini, Lavínia; Prado, Rafa; Ferraz, Cláudia; Coutinho, Dayanne; Mendes, Wendy; Pinto, Gustavo; Valença, George D. E. Damian, K. Blincoe, D. Ford, A. Serebrenik, Z. Masood (eds.) (2024). 275–294.
• Artificial Intelligence Systems for Supporting Informal Caregivers of People Living with Alzheimer’s Disease or Related Dementias: A Systematic Review. Wang, Lu; Smriti, Diva; Yuan, Hao; Huh-Yoo, Jina F. ’Floyd’ Mueller, P. Kyburz, J. R. Williamson, C. Sas (eds.) (2024). 48:1–48:11.
• Onset of spin entanglement in doped carbon nanotubes studied by EPR. Sperlich, Andreas; Eckstein, Klaus H.; Oberndorfer, Florian; Sturdza, Bernd K.; Auth, Michael; Dyakonov, Vladimir; Mitric, Roland; Hertel, Tobias (2024). 160(23)
• Simulation of exciton spectra in disordered supramolecular polymers: exciton localization in cisoid indolenine squaraine hexamers. Fischermeier, David; Turkin, Arthur; Selby, Joshua; Lambert, Christoph; Mitrić, Roland (2024). 26(1) 219–229.

  In order to understand the effects of disorder and defects in oligomers and polymers on the localization of excitons, we investigated the spectral properties of the squaraine B hexamer using long range corrected tight-binding TDDFT (lc-TDDFTB) and Frenkel-exciton model based calculations. Employing classical molecular dynamics, the cisoid indolenine squaraine hexamers helix was propagated in DCM and acetone to obtain ensembles of realistic structures, which naturally exhibit considerable disorder. The trajectories together with several model squaraine systems were studied to show the profound effects of disorder in the superstructure and disorder of the local monomer geometry on optical properties like absorption and exciton localization. We further compared lc-TDDFTB and exciton theory derived spectral data to related experimental data on absorption, exciton transfer and localization in squaraine polymers and oligomers.
• Conformational preferences of modified nucleobases in RNA aptamers and their effect on Förster resonant energy transfer. Fischermeier, David; Steinmetzger, Christian; Höbartner, Claudia; Mitrić, Roland (2024). 26(1) 241–248.

  Förster resonant energy transfer (FRET) can be utilized in the study of tertiary structures of RNA aptamers, which bind specific fluorophoric ligands to form a fluorogenic aptamer complex. By introducing the emissive nucleobase analog 4-cyanoindole into the fluorogenic Chili RNA aptamer a FRET pair was established. The interpretation of studies aiming to investigate those tertiary structures using FRET, however, relies on prior knowledge about conformational properties of the nucleobase, which govern exciton transfer capabilities. Herein we employed classical molecular dynamics combined with Förster exciton theory to elucidate the preferred orientation relative to proximate bases and the influence on exciton transfer efficiency in multiple substitution sites. We did this by comparing the chromophoric distances emergent from MD simulations with experimental FRET data based on structural data of the native aptamer. We present the outlined methodology as a means to reliably evaluate future nucleobase analogue candidates in terms of their structural behavior and emergent exciton transfer properties as exemplified in the study of the preferred orientation of 4-cyanoindole in the Chili RNA aptamer.
• A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone. Miao, Xincheng; Diemer, Kira; Mitrić, Roland (2024). 160(12)
• Anisotropic Photophysical Properties of Plexcitons in Strongly Coupled Metal–Organic Thin Films. Rödel, Maximilian; Philipp, Luca Nils; Kim, Jin Hong; Lehmann, Matthias; Stolte, Matthias; Mitric, Roland; Würthner, Frank; Pflaum, Jens (2024). 12(1) 107–117.
• FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime. Einsele, Richard; Philipp, Luca Nils; Mitrić, Roland (2024). 161(15)
• Full Electron Delocalization across the Cluster in 1,12-bisBMes2-p-carborane Radical Anion. Wu, Lin; Zhang, Xinning; Moos, Michael; Krummenacher, Ivo; Dietz, Maximilian; Jayaraman, Arumugam; Bertermann, Rüdiger; Ye, Qing; Finze, Maik; Wenzel, Michael; Mitric, Roland; Lambert, Christoph; Braunschweig, Holger; Ji, Lei (2024). 146(26) 17956–17963.
• Nonadiabatic Exciton Dynamics and Energy Gradients in the Framework of FMO-LC-TDDFTB. Einsele, Richard; Mitrić, Roland (2024). 20(15) 6587–6603.
• Time-resolved photoelectron spectroscopy of 4-(dimethylamino)benzethyne – an experimental and computational study. Issler, Kevin; Sturm, Floriane; Petersen, Jens; Flock, Marco; Mitrić, Roland; Fischer, Ingo; Barreau, Lou; Poisson, Lionel (2023). 25(14) 9837–9845.

  We investigated the excited-state dynamics of 4-(dimethylamino)benzethyne (4-DMABE) in a combined theoretical and experimental study using surface-hopping simulations and time-resolved ionisation experiments. The simulations predict a decay of the initially excited S2 state into the S1 state in only a few femtoseconds, inducing a subsequent partial twist of the dimethylamino group within ∼100 fs. This leads to drastically reduced Franck–Condon factors for the ionisation transition to the cationic ground state, thus inhibiting the effective ionisation of the molecule, which leads to a vanishing photoelectron signal on a similar timescale as observed in our time-resolved photoelectron spectra. From the phototoelectron spectra, an adiabatic ionisation energy of 7.17 ± 0.02 eV was determined. The experimental decays match the theoretical predictions very well and the combination of both reveals the electronic characteristics of the molecule, namely the role of intramolecular charge transfer (ICT) states in the deactivation pathway of electronically excited 4-DMABE.
• Ultrafast Ring Closure Reaction of Gaseous cis-Stilbene from S1(ππ*). Karashima, Shutaro; Miao, Xincheng; Kanayama, Akio; Yamamoto, Yo-ichi; Nishitani, Junichi; Kavka, Nikita; Mitric, Roland; Suzuki, Toshinori (2023). 145(6) 3283–3288.
• Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems. Einsele, Richard; Hoche, Joscha; Mitrić, Roland (2023). 158(4)
• What Appears Suboptimal May Surprise You: A Fixed-Rate Scheduling Policy for Geo-Distributed CoFlows. Liu, Haoyu; Ding, Feiyan; Wang, Yao; Xiang, Qiao; Shu, Jiwu; Du, Haizhou; Kong, Linghe; Liu, Xue (2023). 1342–1349.
• Aggregation‐Induced Emission in a Flexible Phosphine Oxide and its Zn(II) Complexes—A Simple Approach to Blue Luminescent Materials. Kirst, Christin; Knechtel, Fabian; Gensler, Manuel; Fischermeier, David; Petersen, Jens; Danaf, Nader A.; Tietze, Jonathan; Wedel, Armin; Lamb, Don C.; Mitrić, Roland; Karaghiosoff, Konstantin (2023). 33(13)
• Rating-Review Graph Contrastive Learning for Review-based Recommendation. Shi, Jiacheng; Zhu, Yanmin; Wang, Ke; Jing, Mengyuan; Zang, Tianzi; Yu, Jiadi; Tang, Feilong (2023). 1522–1529.
• Quantum–classical dynamics of vibration-induced autoionization in molecules. Issler, Kevin; Mitrić, Roland; Petersen, Jens (2023). 158(3)
• Searching Lottery Tickets in Graph Neural Networks: A Dual Perspective. Wang, Kun; Liang, Yuxuan; Wang, Pengkun; Wang, Xu; Gu, Pengfei; Fang, Junfeng; Wang, Yang (2023).
• Accelerating Deep Neural Network Tasks Through Edge-Device Adaptive Inference. Zhang, Xinyang; Teng, Yinglei; Wang, Nan; Sun, Boya; Hu, Gang (2023). 1–6.
• Chiroptical Properties of Planar Benzobisthiazole-Bridged Squaraine Dimers. Freytag, Emely; Kreimendahl, Lasse; Holzapfel, Marco; Petersen, Jens; Lackinger, Heiko; Stolte, Matthias; Würthner, Frank; Mitric, Roland; Lambert, Christoph (2023). 88(15) 10777–10788.
• HORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules. Issler, Kevin; Mitrić, Roland; Petersen, Jens (2023). 159(13)
• Prediction of fluorescence quantum yields using the extended thawed Gaussian approximation. Wenzel, Michael; Mitric, Roland (2023). 159(23)
• Deep Context Interest Network for Click-Through Rate Prediction. Hou, Xuyang; Wang, Zhe; Liu, Qi; Qu, Tan; Cheng, Jia; Lei, Jun I. Frommholz, F. Hopfgartner, M. Lee, M. Oakes, M. Lalmas, M. Zhang, R. L. T. Santos (eds.) (2023). 3948–3952.
• Internal conversion rates from the extended thawed Gaussian approximation: Theory and validation. Wenzel, Michael; Mitric, Roland (2023). 158(3)
• Vulnerability Assessment of UHV Converter Station Considering Cognitive Uncertainty. Wang, Hongjun; Wang, Kai; Luo, Man; Xiahou, Tangfan; Zhang, Changhua (2023). 280–286.
• Investigating the Synonyms of Conversational Agents to Aid Cross-Disciplinary CA Research. Wang, Lu; Chen, Chaomei; Huh-Yoo, Jina A. Schmidt, K. Väänänen, T. Goyal, P. O. Kristensson, A. Peters (eds.) (2023). 190:1–190:10.
• A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion. Issler, Kevin; Mitric, Roland; Petersen, Jens (2023). 142(12) 123.

  In this study, we investigate the autodetachment dynamics of the 1-nitropropane anion after vibrational excitation of the energetically lowest C--H stretching mode using our recently developed extended quantum classical surface hopping approach including the detachment continuum. Therein the detachment from an electronic bound anion state is treated as a nonadiabatic transition into discretized detachment continuum states for an ensemble of classical nuclear trajectories propagated on quantum mechanical potential energy surfaces. The initial ensemble is obtained by sampling a phase space distribution accounting for the vibrational excitation of the C--H stretching mode of the molecule to match the experimental conditions. The simulated kinetic energy distribution of the ejected electrons reproduces characteristic features of the available experimental data. Analysis of the nuclear dynamics points out that the approach to neutral-like geometries with decreased pyramidalization angle of the NO\\($\$\)\_2\\($\$\)group and reduced the N--O bond lengths are the crucial factors enhancing the ultrafast autodetachment process in vibrationally excited 1-nitropropane. This is facilitated when the dipole-bound first excited state of the anion is populated, which is structurally similar to the neutral system. Although only a small transient population of this state is observed, it acts as an efficient doorway to the detachment continuum and is responsible for a significant amount of the ejected electrons.
• Anomaly Detection in the Open World: Normality Shift Detection, Explanation, and Adaptation. Han, Dongqi; Wang, Zhiliang; Chen, Wenqi; Wang, Kai; Yu, Rui; Wang, Su; Zhang, Han; Wang, Zhihua; Jin, Minghui; Yang, Jiahai; Shi, Xingang; Yin, Xia (2023).
• Deep Learning-Based Sentiment Analysis for Social Media. Wang, Zhe; Liu, Ying; Fang, Jie; Li, Daxiang (2022). 30–37.
• BERT-based Multimodal Aspect-Level Sentiment Analysis for Social Media. Wang, Zhe; Liu, Ying; Yang, Jianning (2022). 187–192.
• Age of Information in Reservation Multi-Access Networks with Stochastic Arrivals. Wang, Qian; Chen, He Henry (2022). 2088–2093.
• Stacking Is Favored over Hydrogen Bonding in Azaphenanthrene Dimers. Miao, Xincheng; Preitschopf, Tobias; Sturm, Floriane; Fischer, Ingo; Lemmens, Alexander K.; Limbacher, Moritz; Mitric, Roland (2022). 13(38) 8939–8944.
• (De)localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments. Titov, Evgenii; Kopp, Tristan; Hoche, Joscha; Humeniuk, Alexander; Mitrić, Roland (2022). 24(20) 12136–12148.

  Molecular excitons play a central role in processes of solar energy conversion, both natural and artificial. It is therefore no wonder that numerous experimental and theoretical investigations in the last decade, employing state-of-the-art spectroscopic techniques and computational methods, have been driven by the common aim to unravel exciton dynamics in multichromophoric systems. Theoretically, exciton (de)localization and transfer dynamics are most often modelled using either mixed quantum-classical approaches (e.g., trajectory surface hopping) or fully quantum mechanical treatments (either using model diabatic Hamiltonians or direct dynamics). Yet, the terms such as “exciton localization” or “exciton transfer” may bear different meanings in different works depending on the method in use (quantum-classical vs. fully quantum). Here, we relate different views on exciton (de)localization. For this purpose, we perform molecular surface hopping simulations on several tetracene dimers differing by a magnitude of exciton coupling and carry out quantum dynamical as well as surface hopping calculations on a relevant model system. The molecular surface hopping simulations are done using efficient long-range corrected time-dependent density functional tight binding electronic structure method, allowing us to gain insight into different regimes of exciton dynamics in the studied systems.
• Transforming Dyes into Fluorophores: Exciton‐Induced Emission with Chain‐like Oligo‐BODIPY Superstructures. Patalag, Lukas J.; Hoche, Joscha; Mitric, Roland; Werz, Daniel B.; Feringa, Ben L. (2022). 61(22)
• The Role of Molecular Arrangement on the Strongly Coupled Exciton–Plasmon Polariton Dispersion in Metal–Organic Hybrid Structures. Rödel, Maximilian; Lisinetskaya, Polina; Rudloff, Maximilian; Stark, Thomas; Manara, Jochen; Mitric, Roland; Pflaum, Jens (2022). 126(8) 4163–4171.
• Real-time observation of photoionization-induced water migration dynamics in 4-methylformanilide–water by picosecond time-resolved infrared spectroscopy and ab initio molecular dynamics simulations. Miyazaki, Mitsuhiko; Kamiya, Tairiku; Wohlgemuth, Matthias; Chatterjee, Kuntal; Mitrić, Roland; Dopfer, Otto; Fujii, Masaaki (2022). 24(1) 73–85.

  A novel time-resolved pump–probe spectroscopic approach that enables to keep high resolution in both the time and energy domain, nanosecond excitation–picosecond ionization–picosecond infrared probe (ns–ps–ps TRIR) spectroscopy, has been applied to the trans-4-methylformanilide–water (4MetFA–W) cluster. Water migration dynamics from the CO to the NH binding site in a peptide linkage triggered by photoionization of 4MetFA–W is directly monitored by the ps time evolution of IR spectra, and the presence of an intermediate state is revealed. The time evolution is analyzed by rate equations based on a four-state model of the migration dynamics. Time constants for the initial to the intermediate and hot product and to the final product are obtained. The acceleration of the dynamics by methyl substitution and the strong contribution of intracluster vibrational energy redistribution in the termination of the solvation dynamics is suggested. This picture is well confirmed by the ab initio on-the-fly molecular dynamics simulations. Vibrational assignments of 4MetFA and 4MetFA–W in the neutral (S0 and S1) and ionic (D0) electronic states measured by ns IR dip and electron-impact IR photodissociation spectroscopy are also discussed prior to the results of time-resolved spectroscopy.
• Big Data Analysis and Potential Development Research of Regional Logistics Warehousing Based on Baidu Index and Warehouse in Cloud. Wang, Zhe; Huang, Juan; Xu, Lijuan; Zeng, Qiaomei; Li, Renqiang; Li, Shixin; Zhou, Lin (2022). 116:1–116:8.
• GhostTouch: Targeted Attacks on Touchscreens without Physical Touch. Wang, Kai; Mitev, Richard; Yan, Chen; Ji, Xiaoyu; Sadeghi, Ahmad-Reza; Xu, Wenyuan K. R. B. Butler, K. Thomas (eds.) (2022). 1543–1559.
• The Diversity-Innovation Paradox in Open-Source Software. Yong, Mengchen Sam; Paganini, Lavínia; Qiu, Huilian Sophie; Calderón, José Bayoán Santiago (2021). 627–629.
• On the quantum and classical control of laser-driven isomerization in the Wigner representation. Petersen, Jens; Einsele, Richard; Mitrić, Roland (2021). 154(17)
• Excimer formation dynamics in the isolated tetracene dimer. Hoche, Joscha; Flock, Marco; Miao, Xincheng; Philipp, Luca Nils; Wenzel, Michael; Fischer, Ingo; Mitric, Roland (2021). 12(36) 11965–11975.

  The understanding of excimer formation and its interplay with the singlet-correlated triplet pair state 1(TT) is of high significance for the development of efficient organic electronics. Here, we study the photoinduced dynamics of the tetracene dimer in the gas phase by time-resolved photoionisation and photoion imaging experiments as well as nonadiabatic dynamics simulations in order to obtain mechanistic insight into the excimer formation dynamics. The experiments are performed using a picosecond laser system for excitation into the S2 state and reveal a biexponential time dependence. The time constants, obtained as a function of excess energy, lie in the range between ≈10 ps and 100 ps and are assigned to the relaxation of the excimer on the S1 surface and to its deactivation to the ground state. Simulations of the quantum-classical photodynamics are carried out in the frame of the semi-empirical CISD and TD-lc-DFTB methods. Both theoretical approaches reveal a dominating relaxation pathway that is characterised by the formation of a perfectly stacked excimer. TD-lc-DFTB simulations have also uncovered a second relaxation channel into a less stable dimer conformation in the S1 state. Both methods have consistently shown that the electronic and geometric relaxation to the excimer state is completed in less than 10 ps. The inclusion of doubly excited states in the CISD dynamics and their diabatisation further allowed to observe a transient population of the 1(TT) state, which, however, gets depopulated on a timescale of 8 ps, leading finally to the trapping in the excimer minimum.
• Isolated 2-hydroxypyrene and its dimer: a frequency- and time-resolved spectroscopic study. Schmitt, Hans-Christian; Fischer, Ingo; Ji, Lei; Merz, Julia; Marder, Todd B.; Hoche, Joscha; Röhr, Merle I. S.; Mitric, Roland (2021). 45(33) 14949–14956.

  We investigated isolated 2-hydroxypyrene and its dimer in the gas phase by time- and frequency-resolved photoionisation with picosecond time-resolution. The experiments are supported by simulations that include an extensive conformational search based on the machine learning ANI-1ccx neural network potential combined with automatic structure classification using a data clustering algorithm. Vibrationally resolved spectra of the S1 ← S0 and S2 ← S0 transitions are reported which are in very good agreement with the simulated spectra at the TDDFT level. As expected from the molecular orbitals involved in the transitions, the red-shifts of the transitions are more pronounced for the S1 state compared to those of unsubstituted pyrene. While a ns-lifetime is observed for the S1 state, the lifetime decreases to 3 ps or less for the origin of the S2 state, indicating a strong interaction between the two states. For the dimer, a slightly V-shaped structure was computed, and intermolecular interactions are dominated by dispersion rather than hydrogen-bonding. The highest oscillator strength was computed for the transition to the S4 state, which deactivates within 4 ps to a lower-lying excited state.
• Boosting bandwidth availability over inter-DC WAN. Zhang, Han; Shi, Xingang; Yin, Xia; Wang, Jilong; Wang, Zhiliang; Guo, Yingya; Lan, Tian G. Carle, J. Ott (eds.) (2021). 297–312.
• Ultrafast Ring-Opening Reaction of 1,3-Cyclohexadiene: Identification of Nonadiabatic Pathway via Doubly Excited State. Karashima, Shutaro; Humeniuk, Alexander; Uenishi, Ryuta; Horio, Takuya; Kanno, Manabu; Ohta, Tetsuro; Nishitani, Junichi; Mitrić, Roland; Suzuki, Toshinori (2021). 143(21) 8034–8045.
• The multi-focus image fusion method based on CNN and SR. Wei, Bingzhe; Feng, Xiangchu; Wang, Kun; Gao, Bing (2020). 50:1–50:4.
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