Results 1 to 10 of about 37,241 (157)
A Quantum Finite Automata Approach to Modeling the Chemical Reactions [PDF]
Frontiers in Physics, 2020 In recent years, the modeling interest has increased significantly from molecular level to atomic and quantum levels. Computational chemistry plays a significant role in designing computational models for the operation and simulation of systems ranging ...
Amandeep Singh Bhatia, Shenggen Zheng
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Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems. [PDF]
Chem Rev, 2019 Multichromophoric biosystems represent a broad family with very diverse members, ranging from light-harvesting pigment-protein complexes to nucleic acids. The former are designed to capture, harvest, efficiently transport, and transform energy from sunlight for photosynthesis, while the latter should dissipate the absorbed radiation as quickly as ...
Segatta F +3 more
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Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds. [PDF]
Int J Mol Sci, 2021 The modeling of the activity of anesthetics is a real challenge because of their unique electronic and structural characteristics. Microscopic approaches relevant to the typical features of these systems have been developed based on the advancements in the theory of intermolecular interactions.
Cukras J, Sadlej J.
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QUANTUM-CHEMICAL MODELING BI CLUSTERS [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2011 In this paper results of calculations by quantum-chemical methods of structure and power parameters of nanoclusters of bismuth Bi8, Bi18, Bi50, Bi98, Bi162 are presented.
E.N. Gribanov +2 more
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Quantum Chemical Modeling of Hydrogen Bonding in Ionic Liquids. [PDF]
Top Curr Chem (Cham), 2017 Hydrogen bonding (H-bonding) is an important and very general phenomenon. H-bonding is part of the basis of life in DNA, key in controlling the properties of water and ice, and critical to modern applications such as crystal engineering, catalysis applications, pharmaceutical and agrochemical development.
Hunt PA.
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Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes. [PDF]
Chemphyschem, 2019 Stauch T, Chakraborty R, Head-Gordon M.
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Quantum chemical modeling of alkane 2D monolayer formation on graphene
JCIS OpenThe paper presents a quantum chemical approach for assessment of the thermodynamic parameters of association for alkanes CnH2n+2 (n = 6–14) and polyaromatic hydrocarbons (PAH) of the coronene series as model structures of the graphene surface within the ...
E.S. Kartashynska
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A scalable and quantum-accurate foundation model for biomolecular force fields via linearly tensorized quadrangle attention [PDF]
Nature CommunicationsAccurate atomistic biomolecular simulations are vital for understanding disease mechanisms and drug discovery, yet existing methods struggle to balance quantum-mechanical accuracy with computational scalability.
Qun Su +13 more
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A quantum chemical dataset of interacting molecular pairs for chemical reaction studies [PDF]
Journal of CheminformaticsUnderstanding molecular interactions beyond single-molecule properties is critical for studying real-world chemical systems. Quantum chemical calculations of molecule–molecule interactions are computationally demanding, making large, publicly available ...
Seunghun Jang, Gyoung S. Na
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Magnetochemistry, 2022 Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants and chemical shifts are always in progress. They never stay the same due to permanently developing computational facilities, which open new perspectives and create ...
Irina L. Rusakova
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