Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents by Nicholas J. Williams, Lara Kabalan, Ljiljana Stojanovic, Viktor Zólyomi, Edward O. Pyzer-Knapp

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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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(Ph3P)4C4P4: Effect of substitution on the Oligomerization of carbon phosphide radicals by Dr. Moritz Scharnhölz, Dr. Jose Juan Gamboa Carballo, Dr. Nils Trapp, Dr. Rene Verel, Dr. Peter Coburger, Prof. Dr. Hansjörg Grützmacher

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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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Molecular dynamics study on wettability difference between lignite dust and silica dust by Peng YANG, Yanan WANG, Jie WANG, Hongfu JIA, Lingyun YANG, Dahe YAN, Wengang LI, Zimeng LI

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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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The evolution patterns of active functional groups and reaction pathways during the low-temperature oxidation process of coal by CHEN Xiangyuan, LIU Xingyu, YAO Yutong, ZHAO Zining

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

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Variation in (Hyper)Polarizability of H₂ Molecule in Bond Dissociation Processes Under Spatial Confinement by Paweł Lipkowski, Wojciech Bartkowiak

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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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Excited state dynamics of azanaphthalenes reveal opportunities for the rational design of photoactive molecules by Malcolm Garrow, Lauren Bertram, Abi Winter, Andrew W. Prentice, Stuart W. Crane, Paul D. Lane, Stuart J. Greaves, Martin J. Paterson, Adam Kirrander, Dave Townsend

“…The overall pattern of behaviour can be explained in terms of potential energy barriers and spin-orbit coupling effects, as demonstrated by extensive quantum chemistry calculations undertaken at the SCS-ADC(2) level of theory. …”
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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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A graph-state based synthesis framework for Clifford isometries by Timothée Goubault de Brugière, Simon Martiel, Christophe Vuillot

“…We also improve the execution of practical quantum chemistry experiments.…”
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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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