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Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm
Clusters of eight water molecules play an important role in theoretical analysis of aqueous
structure and dynamics but have proven to be challenging experimental targets. Here we …
structure and dynamics but have proven to be challenging experimental targets. Here we …
[HTML][HTML] An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD (T) …
We report MP2 and Coupled Cluster Singles, Doubles, and perturbative Triples [CCSD (T)]
binding energies with basis sets up to pentuple zeta quality for the (H 2 O) m= 2− 6, 8 water …
binding energies with basis sets up to pentuple zeta quality for the (H 2 O) m= 2− 6, 8 water …
A common protein C inhibitor exosite partially controls the heparin induced activation and inhibition of serine proteases
Protein C inhibitor (PCI) maintains hemostasis by inhibiting both procoagulant and
anticoagulant serine proteases, and plays important roles in coagulation, fibrinolysis …
anticoagulant serine proteases, and plays important roles in coagulation, fibrinolysis …
Phillyrin: an adipose triglyceride lipase inhibitor supported by molecular docking, dynamics simulation, and pharmacological validation
Context Adipose triglyceride lipase (ATGL), a key enzyme responsible for lipolysis, catalyzes
the first step of lipolysis and converts triglycerides to diacylglycerols and free fatty acids …
the first step of lipolysis and converts triglycerides to diacylglycerols and free fatty acids …
Investigation of terahertz vibration–rotation tunneling spectra for the water octamer
We report a combined theoretical and experimental study of the water octamer-h16. The
calculations used the ring-polymer instanton method to compute tunnelling paths and …
calculations used the ring-polymer instanton method to compute tunnelling paths and …
Theranostic approach to specifically targeting the interloop region of BCL2 i-motif DNA by crystal violet
Ligands that recognise specific i-motif DNAs are helpful in cancer diagnostics and
therapeutics, as i-motif formation can cause cancer. Although the loop regions of i-motifs are …
therapeutics, as i-motif formation can cause cancer. Although the loop regions of i-motifs are …
The phase diagram of water from quantum simulations
The phase diagram of water has been calculated from the TIP4PQ/2005 model, an empirical
rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting …
rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting …
Quantum monte carlo methods for constrained systems
The torsional ground state for ethane, the torsional, rotational, and mixed torsional and
rotational ground state of propane are computed with a version of diffusion Monte Carlo …
rotational ground state of propane are computed with a version of diffusion Monte Carlo …
Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons
LFL Oliveira, J Cuny, M Morinière, L Dontot… - Physical Chemistry …, 2015 - pubs.rsc.org
We investigate thermodynamic properties of small water clusters adsorbed on polycyclic
aromatic hydrocarbons (PAHs), which are relevant systems in the context of astrophysical …
aromatic hydrocarbons (PAHs), which are relevant systems in the context of astrophysical …
[HTML][HTML] Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential
By combining path-integrals molecular dynamics simulations with the accurate MB-pol
potential energy surface, we investigate the role of alternative potential models on isotopic …
potential energy surface, we investigate the role of alternative potential models on isotopic …