Carbon dioxide interacting with rare gases: Insights from high-level ab initio calculations of polarizability and hyperpolarizability effects

Algebraic vibrational description of the symmetric isotopologues of CO2: 13C16O2, 12Bermúdez-Montaña1, Rodríguez-Arcos2, Carvajal3 et al. 2022Chemical Physics2000View full textAdd to dashboardCite

“…which involves 11 parameters. In accordance with the discussion of the previous section we may add to (49) the sixth order contribution V ′ [6] alg =β (1) s {(n 1 + n2 ), ( DL + 2n 1 n2 )} + β…”

“…Because of its importance in combustion reactions, for the evolution of planetary atmospheres and its potential greenhouse effect, carbon dioxide is the subject of a great variety of studies [1,2,3,4,5]. In particular Raman, infrared and NMR spectroscopic techniques have shown to be an invaluable tool to identify and characterize the molecule.…”

Molecular Recognition between Carbon Dioxide and Biodegradable Hydrogel Models: A Density Functional Theory (DFT) Investigation

“…The electrostatic surface potential is crucial for CO 2 molecular recognition by hydrogels. It enables the design of hydrogel materials that can selectively and efficiently capture CO 2 , offering promising solutions for carbon capture and reduction of greenhouse gas emissions [ 26 , 27 ].…”

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

“…determines the ultimate accuracy level that a comprehensive simulation can achieve. [48][49][50][51] In complex systems such as protein-ligand and also host-guest complexes, it is often desirable to employ fixed-charge force fields due to their balanced efficiency and accuracy. A huge number of benchmark free energy calculations have revealed that different force-field parameters could lead to different conformational preferences, binding thermodynamics and also interaction networks.…”