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Perspective on the current state-of-the-art of quantum computing for drug discovery applications
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum
computing is a fast evolving technology that promises to completely shift the computational …
computing is a fast evolving technology that promises to completely shift the computational …
Combining machine learning and computational chemistry for predictive insights into chemical systems
Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …
by dramatically accelerating computational algorithms and amplifying insights available from …
100 years of the Lennard-Jones potential
It is now 100 years since Lennard-Jones published his first paper introducing the now
famous potential that bears his name. It is therefore timely to reflect on the many …
famous potential that bears his name. It is therefore timely to reflect on the many …
Coarse-grained modelling out of equilibrium
T Schilling - Physics Reports, 2022 - Elsevier
Abstract Active matter, responsive (“smart”) materials and materials under time-dependent
load are systems out of thermal equilibrium. To construct coarse-grained models for such …
load are systems out of thermal equilibrium. To construct coarse-grained models for such …
Multiscale modelling of photoinduced processes in composite systems
In the past few decades, quantum mechanical (QM) modelling has moved from isolated
molecules made of few atoms to large supramolecular aggregates embedded in complex …
molecules made of few atoms to large supramolecular aggregates embedded in complex …
QUBEKit: Automating the derivation of force field parameters from quantum mechanics
Modern molecular mechanics force fields are widely used for modeling the dynamics and
interactions of small organic molecules using libraries of transferable force field parameters …
interactions of small organic molecules using libraries of transferable force field parameters …
Adsorption of the most common non-steroidal analgesics from aquatic environment on agricultural wastes-based activated carbons; experimental adsorption study …
Adsorption experiments and force-field based molecular modeling of analgesics interactions
with carbon structures were applied to study the adsorption of diclofenac sodium salt …
with carbon structures were applied to study the adsorption of diclofenac sodium salt …
Ab Initio Prediction of Vapor Pressure for Diverse Atomic Layer Deposition Precursors
Understanding the saturated vapor pressure (P vap) is vital for evaluating atomic layer
deposition (ALD) precursors, as it directly influences the ALD temperature window and, by …
deposition (ALD) precursors, as it directly influences the ALD temperature window and, by …
Paramol: A package for automatic parameterization of molecular mechanics force fields
The ensemble of structures generated by molecular mechanics (MM) simulations is
determined by the functional form of the force field employed and its parameterization. For a …
determined by the functional form of the force field employed and its parameterization. For a …
The effective fragment molecular orbital method: Achieving high scalability and accuracy for large systems
The effective fragment molecular orbital (EFMO) method has been developed to predict the
total energy of a very large molecular system accurately (with respect to the underlying …
total energy of a very large molecular system accurately (with respect to the underlying …