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State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms
PR Nagy - Chemical Science, 2024 - pubs.rsc.org
In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …
Linear-scaling local natural orbital CCSD (T) approach for open-shell systems: Algorithms, benchmarks, and large-scale applications
PB Szabó, J Csóka, M Kállay… - Journal of Chemical …, 2023 - ACS Publications
The extension of the highly optimized local natural orbital (LNO) coupled cluster (CC) with
single-, double-, and perturbative triple excitations [LNO-CCSD (T)] method is presented for …
single-, double-, and perturbative triple excitations [LNO-CCSD (T)] method is presented for …
Pursuing the basis set limit of CCSD (T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation
Our recently developed conventional, explicitly correlated, and local natural orbital (LNO)
based coupled cluster with single, double, and perturbative triple excitations [CCSD (T)] …
based coupled cluster with single, double, and perturbative triple excitations [CCSD (T)] …
Theoretical Study of Stability and Electronic Characteristics in Various Complexes of Psoralen as an Anticancer Drug in Gas Phase, Water and CCl4 Solutions
M Mohammadi, M Mahinian… - Chemical Research in …, 2022 - Springer
The present research employs density functional theory (DFT) computations to analyze the
structure and energy of complexes formed by psoralen drug with alkali (Li+, Na+, K+) and …
structure and energy of complexes formed by psoralen drug with alkali (Li+, Na+, K+) and …
Polarizable AMOEBA Model for Simulating Mg2+·Protein·Nucleotide Complexes
Molecular mechanics (MM) simulations have the potential to provide detailed insights into
the mechanisms of enzymes that utilize nucleotides as cofactors. In most cases, the activities …
the mechanisms of enzymes that utilize nucleotides as cofactors. In most cases, the activities …
Inclusion of High-Field Target Data in AMOEBA's Calibration Improves Predictions of Protein–Ion Interactions
The reliability of molecular mechanics simulations to predict effects of ion binding to proteins
depends on their ability to simultaneously describe ion–protein, ion–water, and protein …
depends on their ability to simultaneously describe ion–protein, ion–water, and protein …
Reading and erasing of the phosphonium analogue of trimethyllysine by epigenetic proteins
N ε-Methylation of lysine residues in histones plays an essential role in the regulation of
eukaryotic transcription. The 'highest'methylation mark, N ε-trimethyllysine, is specifically …
eukaryotic transcription. The 'highest'methylation mark, N ε-trimethyllysine, is specifically …