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Psi4: an open‐source ab initio electronic structure program
The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–
Fock and density‐functional theory to configuration interaction and coupled cluster. The …
Fock and density‐functional theory to configuration interaction and coupled cluster. The …
Recent developments in symmetry‐adapted perturbation theory
Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …
accurate intermolecular interaction energies in terms of physical effects such as …
[HTML][HTML] PSI4 1.4: Open-source software for high-throughput quantum chemistry
PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …
Hydration behaviors of nonfouling zwitterionic materials
Zwitterionic materials have emerged as highly effective ultralow fouling materials for many
applications, however the underlying mechanism of fouling resistance remains unclear …
applications, however the underlying mechanism of fouling resistance remains unclear …
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
A systematic examination of the computational expense and accuracy of Symmetry-Adapted
Perturbation Theory (SAPT) for the prediction of non-covalent interaction energies is …
Perturbation Theory (SAPT) for the prediction of non-covalent interaction energies is …
Local energy decomposition analysis of London dispersion effects: From simple model dimers to complex biomolecular assemblies
Conspectus London dispersion (LD) forces are ubiquitous in chemistry, playing a pivotal
role in a wide range of chemical processes. For example, they influence the structure of …
role in a wide range of chemical processes. For example, they influence the structure of …
Energy component analysis of π interactions
Fundamental features of biomolecules, such as their structure, solvation, and crystal packing
and even the docking of drugs, rely on noncovalent interactions. Theory can help elucidate …
and even the docking of drugs, rely on noncovalent interactions. Theory can help elucidate …
Noncovalent intermolecular interactions in organic electronic materials: implications for the molecular packing vs electronic properties of acenes
Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic
chemistry, determine not only the molecular packing but also the resulting electronic, optical …
chemistry, determine not only the molecular packing but also the resulting electronic, optical …
Tensor hypercontraction density fitting. I. Quartic scaling second-and third-order Møller-Plesset perturbation theory
Many approximations have been developed to help deal with the O (N 4) growth of the
electron repulsion integral (ERI) tensor, where N is the number of one-electron basis …
electron repulsion integral (ERI) tensor, where N is the number of one-electron basis …