Global ETD Search
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Showing 1 to 5 of 5 for “"Møller-Plesset Perturbation Theory"”.
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Finite-Difference and Analytic-Gradient Approaches for Simulating Vibrational Circular Dichroism Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction
… for VCD simulation, for the second-order Møller-Plesset perturbation (MP2) theory and configuration interaction with double excitations (CID) electronic structure methods. Finally, we formulate an analytic implementation of the MP2 and configuration interaction including single and double …
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Synthesis and properties of some electrolyte additives for lithium-ion batteries
… computational study using density functional theory (DFT) with the Becke’s three-parameter hybrid method utilizing the Lee-Young-Parr correlation functional (B3LYP). After initial energy optimization using Møller-Plesset Perturbation theory (MP2), the conformational preferences and energetics …
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Local Correlation: Implementation and Application to Molecular Response Properties
… to configuration interaction and later to Møller-Plesset perturbation theory. Werner et al. have have extended the local correlation scheme of Pulay and Saebø to coupled-cluster theory. One of the pitfalls of the local correlation methods developed by Pulay and Saebø is the dependence of …
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Advanced Quantum Mechanical Simulations of Circular Dichroism Spectra
… by applying widely accepted density functional theory methods to predict optical rotations and electronic circular dichroism for naturally occurring antiplasmodial and anticancer drug candidates. We find that by comparing the computational results directly with those obtained through …
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Developing force field parameters for water interacting with graphene and graphene-like materials
Confined water can have properties dramatically different from bulk water, and these properties can be used to develop unique functionality at the nanoscale. For example, fast water transport, rotation-translation coupling, and fast rotationalmotion have been observed in graphitic carbon-based nano …