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Energy-based molecular fragmentation methods
MA Collins, RPA Bettens - Chemical reviews, 2015 - ACS Publications
1.1 Objectives A major objective of theoretical and computational chemistry is the calculation
of the energy and properties of molecules, so that chemical reactivity and material properties …
of the energy and properties of molecules, so that chemical reactivity and material properties …
Accurate composite and fragment-based quantum chemical models for large molecules
The last three decades have seen dramatic progress in the development and application of
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …
Delocalization error poisons the density-functional many-body expansion
The many-body expansion is a fragment-based approach to large-scale quantum chemistry
that partitions a single monolithic calculation into manageable subsystems. This technique is …
that partitions a single monolithic calculation into manageable subsystems. This technique is …
Fragment quantum mechanical method for large-sized ion–water clusters
Fragmentation methods have been widely studied for computing quantum mechanical (QM)
energy of medium-sized water clusters, but less attention has been paid to large-sized ion …
energy of medium-sized water clusters, but less attention has been paid to large-sized ion …
Trouble with the many-body expansion
Longstanding conventional wisdom dictates that the widely used Many-Body Expansion
(MBE) converges rapidly by the four-body term when applied to large chemical systems. We …
(MBE) converges rapidly by the four-body term when applied to large chemical systems. We …
[HTML][HTML] The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca
We examine the many-body expansion (MBE) for alkaline earth metal clusters, Be n, Mg n,
Ca n (n= 4, 5, 6), at the Møller–Plesset second order perturbation theory, coupled-cluster …
Ca n (n= 4, 5, 6), at the Møller–Plesset second order perturbation theory, coupled-cluster …
Analytic gradient for density functional theory based on the fragment molecular orbital method
The equations for the response terms for the fragment molecular orbital (FMO) method
interfaced with the density functional theory (DFT) gradient are derived and implemented …
interfaced with the density functional theory (DFT) gradient are derived and implemented …
A fragment quantum mechanical method for metalloproteins
An accurate energy calculation of metalloprotein is of crucial importance and also a
theoretical challenge. In this work, a metal molecular fractionation with conjugate caps …
theoretical challenge. In this work, a metal molecular fractionation with conjugate caps …
Toward Accurate Prediction of Ion Mobility in Organic Semiconductors by Atomistic Simulation
A multiscale scheme (MLMS: Multi-Level Multi-Scale) to predict the ion mobility (μ) of
amorphous organic semiconductors is proposed, which was successfully applied to the hole …
amorphous organic semiconductors is proposed, which was successfully applied to the hole …
Fragmentation-based decomposition of a metalloenzyme–substrate interaction: a case study for a lytic polysaccharide monooxygenase
We present a novel decomposition scheme for electronic interaction energies based on the
flexible formulation of fragmentation schemes through fragment combination ranges (FCRs; …
flexible formulation of fragmentation schemes through fragment combination ranges (FCRs; …