Related papers: Predicting binding free energies in solution
Predictive synthesis of aqueous organic solutions with desired liquid-solid phase equilibria could drive progress in industrial chemistry, cryopreservation, and beyond, but is limited by the predictive power of current solution…
The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it…
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…
I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed…
We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual hypernetted-chain approximation. We introduce a bridge…
We use ab initio molecular dynamics as a basis for quasi-chemical theory evaluation of the free energy of water near conventional liquid thermodynamic states. The PW91, PBE, and revised PBE (rPBE) functionals are employed. The oxygen radial…
We demonstrate that the model of zero-range potentials can be successfully employed for the description of attached electrons in atomic and molecular anions, for example, negatively charged carbon clusters. To illustrate the capability of…
We perform deep variational free energy calculations to investigate the dense hydrogen system at 1200 K and high pressures. In this computational framework, neural networks are used to model the free energy through the proton Boltzmann…
In this paper we provide a highly accurate value for the binding energy of benzene to proton-ordered crystalline water ice (XIh), as a model for interstellar ices. We compare our computed value to the latest experimental data available from…
We have examined the dependence of the shell correction to the nuclear liquid drop energy at finite excitations on the excitation energy (temperature). For this we have calculated the shell correction to the energy and free energy in very…
A theoretical model for polydisperse systems of hard spheres is said to be truncatable when the excess free energy depends on the size distribution through a finite number $K$ of moments. This Note proves an exact scaling relation for…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
This paper tests a dielectric model for variation of hydration free energy with geometry of complex solutes in water. It works out some basic aspects of the theory of boundary integral methods for these problems. One aspect of the…
The correlation energy of the homogeneous three-dimensional interacting electron gas is calculated using the variational and fixed-node diffusion Monte Carlo methods, with trial functions that include backflow and three-body correlations.…
This work addresses the question of whether it is possible to define simple pair-wise interaction terms to approximate free energies of proteins or polymers. Rather than ask how reliable a potential of mean force is, one can ask how…
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…
The computational modelling of reactions is simple in theory but can be quite tricky in practice. This article aims at the purpose of providing an assistance to a proper way of describing reactions theoretically and provides rough…
The mitigation of climate change requires a fundamental transition of the energy system. Affordability, reliability and the reduction of greenhouse gas emissions constitute central but often conflicting targets for this energy transition.…
We study the behaviour of free energies of baryonic systems composed of three heavy quarks on the lattice in SU(3) pure gauge theory at finite temperature. For all temperatures above $T_c$ we find that the connected part of the singlet…
For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit quantum mechanical description of solute-solvent and solvent-solvent interactions based on…