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A review of methods for the calculation of solution free energies and the modelling of systems in solution
Over the past decade, pharmaceutical companies have seen a decline in the number of
drug candidates successfully passing through clinical trials, though billions are still spent on …
drug candidates successfully passing through clinical trials, though billions are still spent on …
Power functional theory for many-body dynamics
The rich and diverse dynamics of particle-based systems ultimately originates from the
coupling of their degrees of freedom via internal interactions. To arrive at a tractable …
coupling of their degrees of freedom via internal interactions. To arrive at a tractable …
Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy
The integral equation theory (IET) of molecular liquids has been an active area of academic
research in theoretical and computational physical chemistry for over 40 years because it …
research in theoretical and computational physical chemistry for over 40 years because it …
Intermolecular interaction of diamine-diol binary system: A mini-review
L Zhao, J Zhang - Advances in Colloid and Interface Science, 2022 - Elsevier
The highly selective chemical reaction of carbon dioxide with organic amines is considered
to a mature technology and a feasible initial path for carbon capture. In order to solve the …
to a mature technology and a feasible initial path for carbon capture. In order to solve the …
Combining molecular dynamics and machine learning to predict self-solvation free energies and limiting activity coefficients
Computational prediction of limiting activity coefficients is of great relevance for process
design. For highly nonideal mixtures including molecules with directed interactions, methods …
design. For highly nonideal mixtures including molecules with directed interactions, methods …
Solvation free-energy pressure corrections in the three dimensional reference interaction site model
Solvation free energies are efficiently predicted by molecular density functional theory if one
corrects the overpressure introduced by the usual homogeneous reference fluid …
corrects the overpressure introduced by the usual homogeneous reference fluid …
Hydration free energies of molecular ions from theory and simulation
We present a theoretical/computational framework for accurate calculation of hydration free
energies of ionized molecular species. The method is based on a molecular theory, 3D …
energies of ionized molecular species. The method is based on a molecular theory, 3D …
[HTML][HTML] Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM
We present a new model for computing hydration free energies by 3D reference interaction
site model (3D-RISM) that uses an appropriate initial state of the system (as suggested by …
site model (3D-RISM) that uses an appropriate initial state of the system (as suggested by …
Thermodynamic mechanism of selective cocrystallization explored by MD simulation and phase diagram analysis
The thermodynamic mechanism of selective cocrystallization was investigated by
combination of molecular dynamics (MD) simulations and phase diagram analysis, using …
combination of molecular dynamics (MD) simulations and phase diagram analysis, using …
Tackling solvent effects by coupling electronic and molecular density functional theory
Solvation effects can have a tremendous influence on chemical reactions. However, precise
quantum chemistry calculations are most often done either in vacuum neglecting the role of …
quantum chemistry calculations are most often done either in vacuum neglecting the role of …