Effect of Electronic Acceptor Segments on Photophysical Properties of Low-Band-Gap Ambipolar Polymers by Yuanzuo Li, Jingang Cui, Jianing Zhao, Jinglin Liu, Peng Song, Fengcai Ma

“…Stimulated by a recent experimental report, charge transfer and photophysical properties of donor-acceptor ambipolar polymer were studied with the quantum chemistry calculation and the developed 3D charge difference density method. …”
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Bounds of the Spectral Radius and the Nordhaus-Gaddum Type of the Graphs by Tianfei Wang, Liping Jia, Feng Sun

“…The spectra of the graph and corresponding eigenvalues are closely linked to the molecular stability and related chemical properties. In quantum chemistry, spectral radius of a graph is the maximum energy level of molecules. …”
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Hierarchical Quantum Architecture Search for Variational Quantum Algorithms by Tong Zhao, Bo Chen, Guanting Wu, Liang Zeng

“…To evaluate practical performance, we conduct experiments on quantum chemistry tasks with different algorithm combinations integrated into the framework. …”
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Nonperturbative mass renormalization effects in nonrelativistic quantum electrodynamics by Davis M. Welakuh, Vasil Rokaj, Michael Ruggenthaler, Angel Rubio

“…We also highlight how these changes compare to the common free-space mass-renormalization approximation employed in electronic structure theory and quantum chemistry. Since such phenomena are enhanced under strong light-matter coupling in a cavity environment they will become relevant for the emerging fields of polaritonic chemistry and cavity materials engineering.…”
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Study on the Formation of Secondary Organic Aerosol by Ozonolysis of Citral in the Atmosphere by Chenxi Zhang, Xuesong Cao, Xiaomin Sun, Hengjun Peng

“…Abstract A major research area in atmospheric chemistry focuses on the formation of secondary organic aerosol (SOA), which contains a large variety of low-volatility organic compounds when generated by the ozonolysis of monoterpenes. Thus, we apply quantum chemistry and kinetic calculations to investigate the ozonolysis of citral, which begins with the formation of primary ozonides (POZs) that decompose into Criegee intermediates (CIs). …”
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Human Development IX: A Model of the Wholeness of Man, His Consciousness, and Collective Consciousness by Søren Ventegodt, Tyge Dahl Hermansen, Trine Flensborg-Madsen, Erik Rald, Maj Lyck Nielsen, Joav Merrick

“…These phenomena are explained based on the concept of deep quantum chemistry and infinite dancing fractal spirals making up the energetic backbone of the world. …”
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Identifying the determining factors of detonation properties for linear nitroaliphatics with high-throughput computation and machine learning by Wen Qian, Jing Huang, Shi-tai Guo, Bo-wen Duan, Wei-yu Xie, Jian Liu, Chao-yang Zhang

“…ML models were established based on the HTC results to screen high-energy molecules and to identify the determining factors of vd and pd. Compared with quantum chemistry calculation results, the absolute relative errors of vd and pd obtained using the ML models were less than 3.63% and 5%, respectively. …”
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New Steroid–Alkaloid Bioconjugates as Potential Bioactive Compounds: Synthesis, Spectroscopic and In Silico Study by Hanna Koenig, Karolina Babijczuk, Kamil Ostrowski, Damian Nowak, Tomasz Pospieszny, Beata Jasiewicz

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Modeling predicts facile release of nitrite but not nitric oxide from the thionitrate CH3SNO2 with relevance to nitroglycerin bioactivation by Vinod Parmar, Esam A. Orabi, Ann M. English, Gilles H. Peslherbe

“…Hence, we determined barriers for NO and NO2 − production from the model thionitrate, CH3SNO2, using comprehensive high-level quantum chemistry calculations [CCSD(T)//MP2/aug-cc-pVTZ]. …”
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Hybrid Materials Based on Carbon Nanotubes and Tetra- and Octa-Halogen-Substituted Zinc Phthalocyanines: Sensor Response Toward Ammonia from the Quantum-Chemical Point of View by Pavel Krasnov, Victoria Ivanova, Darya Klyamer, Dmitry Bonegardt, Aleksandr Fedorov, Tamara Basova

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Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach by Tuan Dinh, Nguyen Minh Thong, Dinh Quy Huong, Trinh Le Huyen, Tran Duc Manh, Phan Tu Quy, Tran Xuan Mau, Pham Cam Nam

“…The corrosion inhibition of mild carbon steels in an acidic environment by using ampicillin (AMP) has been evaluated based on experimental and quantum chemistry techniques. The experimental results indicate that the inhibition efficiency goes up at higher AMP concentration. …”
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C3-VQA: Cryogenic Counter-Based Coprocessor for Variational Quantum Algorithms by Yosuke Ueno, Satoshi Imamura, Yuna Tomida, Teruo Tanimoto, Masamitsu Tanaka, Yutaka Tabuchi, Koji Inoue, Hiroshi Nakamura

“…Furthermore, a case study in quantum chemistry shows that the C3-VQA reduces total heat dissipation by 87% with a 10 000-qubit system.…”
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Putative Identification of 47 Compounds from Jieyu Anshen Granule and Proposal of Pharmacopeia Quality‐Assessment Strategy Using TCM‐Specific Library with UHPLC‐Q‐Exactive‐Orbitrap... by Xican Li, Jingyuan Zeng, Rongxin Cai, Chunhou Li, Xiaoshan Chen, Ban Chen, Xiaojun Zhao, Sunbal Khan

“…Among the 35 expected compounds, saikosaponin A, saikosaponin D, glycyrrhizic acid, geniposide, ligustilide, and polygalaxanthone III were further investigated using a quantum chemistry approach. Based on these, an effective quality assessment strategy is proposed for the Pharmacopeia, involving the simultaneous analysis of glycyrrhizic acid, geniposide, ligustilide, polygalaxanthone III, saikosaponins A and D through ultra‐high‐performance liquid chromatography‐quadrupole‐orbitrap‐tandem mass spectrometry analysis. …”
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Experimental and computational approach on the corrosion inhibition properties of two newly pyrazole derivatives on carbon steel in acid medium by Nawal Setti, Asma Barrahi, Mohamed Maatallah, Yassine Kaddouri, Taibi Ben Hadda, Halima Outada, Abhinay Thakur, Rachid Touzani, Khalid Karrouchi, Hatem A. Abuelizz, Burak Dikici, Abdelkader Zarrouk, Ali Dafali

“…The computational results of quantum chemistry were in agreement with those acquired by experimental methods.…”
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