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Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations
Having served as a playground for fundamental studies on the physics of d and f electrons
for almost a century, magnetic molecules are now becoming increasingly important for …
for almost a century, magnetic molecules are now becoming increasingly important for …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
Open-source machine learning in computational chemistry
The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …
Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
block2 is an open source framework to implement and perform density matrix
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
Influence of pump laser fluence on ultrafast myoglobin structural dynamics
High-intensity femtosecond pulses from an X-ray free-electron laser enable pump–probe
experiments for the investigation of electronic and nuclear changes during light-induced …
experiments for the investigation of electronic and nuclear changes during light-induced …
How will quantum computers provide an industrially relevant computational advantage in quantum chemistry?
Numerous reports claim that quantum advantage, which should emerge as a direct
consequence of the advent of quantum computers, will herald a new era of chemical …
consequence of the advent of quantum computers, will herald a new era of chemical …
Molecular Network Approach to Anisotropic Ising Lattices: Parsing Magnetization Dynamics in Er3+ Systems with 0–3-Dimensional Spin Interactivity
We present a wide-ranging interrogation of the border between single-molecule and solid-
state magnetism through a study of erbium-based Ising-type magnetic compounds with a …
state magnetism through a study of erbium-based Ising-type magnetic compounds with a …
Slow magnetic relaxation in a europium (II) complex
Single-ion anisotropy is vital for the observation of Single-Molecule Magnet (SMM)
properties (ie, a slow dynamics of the magnetization) in lanthanide-based systems. In the …
properties (ie, a slow dynamics of the magnetization) in lanthanide-based systems. In the …
Designing quantum spaces of higher dimensionality from a tetranuclear erbium-based single-molecule magnet
The spin relaxation of an Er3+ tetranuclear single-molecule magnet,[Er (hdcCOT) I]
4,(hdcCOT= hexahydrodicyclopentacyclooctatetraenide dianion), is modeled as a near …
4,(hdcCOT= hexahydrodicyclopentacyclooctatetraenide dianion), is modeled as a near …