Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic Pollutants by Xiaohui Zhang, Xiaoqian Xu, Zeya Zhang, Liang Pei, Tongshun Han

Subjects: “…quantum chemistry…”
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Molecular Mechanics and Quantum Chemistry Based Study of Nickel-N-Allyl Urea and N-Allyl Thiourea Complexes by P. D. Sharma, Shruti Srivastava, P. P. Singh

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A Study of the Far Infrared Spectrum of N-Acetyl-D-Glucosamine Using THz-TDS, FTIR, and Semiempirical Quantum Chemistry Methods by Pedro Chamorro-Posada, Iosody Silva-Castro, José Vázquez-Cabo, Pablo Martín-Ramos, José María López-Santos, Jesús Martín-Gil

“…The far infrared spectrum of N-acetyl-D-glucosamine has been studied by combining THz–TDS and FTIR characterization techniques with theoretical studies based on semiempirical quantum chemistry methods. A strong spectral peak at 60 cm−1 has been identified, which constitutes the main signature of the material in the terahertz band. …”
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EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials by Xin Huang, Wen Qian, Jian Liu, Jun-hong Zhou, Chao-yang Zhang

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Circular dichroism of relativistically–moving chiral molecules by Mitchell R. Whittam, Benedikt Zerulla, Marjan Krstić, Maxim Vavilin, Christof Holzer, Markus Nyman, Lukas Rebholz, Ivan Fernandez-Corbaton, Carsten Rockstuhl

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DC Electrical Ageing of XLPE under Hydrostatic Pressure by Fadila Benlizidia Lalam, Faouzi Djemmal

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QeMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Molecules by Vivin Vinod, Peter Zaspel

“…Abstract Progress in both Machine Learning (ML) and Quantum Chemistry (QC) methods have resulted in high accuracy ML models for QC properties. …”
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Simulating Chemistry with Fermionic Optical Superlattices by Fotios Gkritsis, Daniel Dux, Jin Zhang, Naman Jain, Christian Gogolin, Philipp M. Preiss

“…We show that quantum-number-preserving ansatzes for variational optimization in quantum chemistry find an elegant mapping to ultracold fermions in optical superlattices. …”
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Do we know the chemical bond? A case for the ethical teaching of undefined paradigms by Kozuch Sebastian

“…We propose that these definitions, including their theoretical, practical and even philosophical issues, should be taught to advanced undergraduate chemistry students as an essential introduction to the chemical bond module of quantum chemistry courses. This is a controversial topic due to the lack of consensus in the chemical bond community over this heavily disputed topic and the conflicting pedagogical approach; however, and maybe because of this controversy, the teaching of the definitions of the chemical bond including their open questions and challenges can be positively instructive. …”
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COMPUTAÇÃO QUÂNTICA EM QUÍMICA by Caio M. Porto, Matheus S. Fonseca, Guilherme de S. T. Morais, Celso J. Villas-Boas, Rene A. Nome, Nelson H. Morgon

“…Quantum computing offers transformative potential for quantum chemistry, enabling the exploration of complex molecular simulations with unprecedented accuracy. …”
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Revisiting Angular Momentum Quantization in Bohr's Atomic Model by Jorge Henrique de Oliveira Sales, Alfredo Takashi Suzuki

“…Modern day view of matter constituents and present understanding of atomic structure basic to quantum chemistry arose in those first decades of last century. …”
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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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