Solvation quantities from a COSMO-RS equation of state

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Vapor phase deposition of formamidinium-rich perovskites is hampered by the decomposition of formamidine in the vapor phase. We use the reversibility of this reaction to establish a dynamic equilibrium that enables the vapor-phase synthesis of formamidiniu ...

The density of a protein molecule is a key property within a variety of experimental techniques. We present a computational method for determining protein mass density that explicitly incorporates hydration effects. Our approach uses molecular dynamics sim ...

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The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

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Given two jointly distributed random variables (X,Y), a functional representation of X is a random variable Z independent of Y, and a deterministic function g(⋅,⋅) such that X=g(Y,Z). The problem of finding a minimum entropy functional representation is kn ...

Symmetry-adapted perturbation theory (SAPT) is a popular and versatile tool to compute and decompose noncovalent interaction energies between molecules. The intramolecular SAPT (ISAPT) variant provides a similar energy decomposition between two nonbonded f ...

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Exotic quantum phases, arising from a complex interplay of charge, spin, lattice and orbital degrees of freedom, are of immense interest to a wide research community. A well-known example of such an entangled behavior is the Jahn-Teller effect, where the l ...

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Phonon anharmonicity plays a crucial role in determining the stability and vibrational properties of high-pressure hydrides. Furthermore, strong anharmonicity can render phonon quasiparticle picture obsolete questioning standard approaches for modeling sup ...

Solvation quantities from a COSMO-RS equation of state

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Making from Breaking: Degradation Inversion Enables Vapor-Phase Synthesis of Halide Perovskites in Ambient Conditions

The effect of hydration and dynamics on the mass density of single proteins

Instabilities in Elastic and Magneto-Elastic Beams and Shells: from Shell Buckling to the Design of a Programmable Braille Reader

Extensions of Peer Prediction Incentive Mechanisms

Solvation Free Energies from Machine Learning Molecular Dynamics

A story of two transitions: From adhesive to abrasive wear and from ductile to brittle regime

Information Spectrum Converse for Minimum Entropy Couplings and Functional Representations

Range Separation of the Interaction Potential in Intermolecular and Intramolecular Symmetry-Adapted Perturbation Theory

Regressive Tomography and Direct Regressive Reconstruction: A Research Note

Mobility Gaps of Hydrogenated Amorphous Silicon Related to Hydrogen Concentration and Its Influence on Electrical Performance

Beyond the ultradeep frontier fields and legacy observations (BUFFALO): a high-resolution strong plus weak-lensing view of Abell 370

Investigation of Hydrogen Behaviour in Irradiated Zirconium-Based Fuel Claddings by Neutron Imaging and Complementary Techniques

RUM: Reconfigurable Umbrella Mesh

Dynamic Jahn-Teller effect in the strong spin-orbit coupling regime

The influence of the gas on the dynamics of cavitation bubbles

Euclid preparation: XXXV. Covariance model validation for the two-point correlation function of galaxy clusters

Higher Order Asymptotics: Applications to Satellite Conjunction and Boundary Problems

Generalization of Scaled Deep ResNets in the Mean-Field Regime

CONVERGENCE AND NONCONVERGENCE OF SCALED SELF-INTERACTING RANDOM WALKS TO BROWNIAN MOTION PERTURBED AT EXTREMA

Large impact of phonon lineshapes on the superconductivity of solid hydrogen