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Anisotropic interactions for continuum modeling of protein-membrane systems.
J Chem Phys
December 2024
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, USA.
In this work, a model for anisotropic interactions between proteins and cellular membranes is proposed for large-scale continuum simulations. The framework of the model is based on dynamic density functional theory, which provides a formalism to describe the lipid densities within the membrane as continuum fields while still maintaining the fidelity of the underlying molecular interactions. Within this framework, we extend recent results to include the anisotropic effects of protein-lipid interactions.
View Article and Find Full Text PDFTunneling barriers in an extended Marcus theory of electron transfer: Incorporating effects of the bridging medium.
J Chem Phys
December 2024
Department of Chemical Sciences, Tata Institute of Fundamental Research, Mumbai 400005, India.
The Marcus semi-classical and quantum theories of electron transfer (ET) have been extensively used to understand and predict tunneling ET reaction rates in the condensed phase. Previously, the traditional Marcus two-state model has been extended to a three-state model, which assumes a harmonic dependence of donor (D), bridge (B), and acceptor (A) free energies on the reaction (e.g.
View Article and Find Full Text PDFCluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function.
J Chem Phys
January 2025
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
Traditionally, excitation energies in coupled-cluster (CC) theory have been calculated by solving the CC Jacobian eigenvalue equation. However, based on our recent work [Jørgensen et al., Sci.
View Article and Find Full Text PDFRotational Excitation Cross Sections for Chloronium Based on a New 5D Interaction Potential with Molecular Hydrogen.
J Phys Chem A
January 2025
Univ Rennes, CNRS, IPR (Institut de Physique de Rennes)─UMR 6251, F-35000 Rennes, France.
Chloronium (HCl) is an important intermediate of Cl-chemistry in space. The accurate knowledge of its collisional properties allows a better interpretation of the corresponding observations in interstellar clouds and, therefore, a better estimation of its abundance in these environments. While the ro-vibrational spectroscopy of HCl is well-known, the studies of its collisional excitation are rather limited and these are available for the interaction with helium atoms only.
View Article and Find Full Text PDFEvolution of electronic structure and optical properties of naphthalenediimide dithienylvinylene (NDI-TVT) polymer as a function of reduction level: a density functional theory study.
Phys Chem Chem Phys
January 2025
Department of Chemical Engineering, Birla Institute of Technology and Science, Pilani, Rajasthan 333031, India.
Naphthalenediimide (NDI)-based donor-acceptor co-polymers with tunable electronic, optical, mechanical, and transport properties have shown immense potential as n-type conducting polymers in organic (opto)electronics. During the operation, the polymers undergo reduction at different charged states, which alters their (opto)electronic properties mainly due to the formation of the quasiparticles, polaron/bipolaron. The theoretical study based on quantum mechanical calculations can provide us with a detailed understanding of their (opto)electronic properties, which is missing to a great extent.
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