With the advent of microprocessor technology in the late 1960s (Moore, 1965; Whitworth,
1979; Brinkman et al., 1997) the foundation to a novel interdisciplinary field of research …

Absolute proton hydration free energy, surface potential of water, and redox potential of the
hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and …

Distribution functions are used to investigate the interactions between the components of
condensed-phase systems, while allowing the computation of thermodynamic properties …

In this study, the correlated resolution-of-identity Møller–Plesset perturbation theory of
second order (RIMP2) ab initio level of theory has been combined with the newly …

In this work the structural and dynamical properties of CO 2 in dichloromethane were studied
via classical and QMCF MD simulations employing a variety of increasingly complex …

This investigation presents the characterization of structural and dynamical properties of
uranyl tricarbonate in aqueous solution employing an extended hybrid quantum …

A recently proposed thermodynamic integration (TI) approach formulated in the framework of
quantum mechanical/molecular mechanical molecular dynamics (QM/MM MD) simulations …

The characterization of solvation shells of atoms, ions, and molecules in solution is essential
to relate solvation properties to chemical phenomena such as complex formation and …

The solvation of carbon dioxide in solution represents a key step for the capture and fixation
CO2 in nature, which may be further influenced by the formation of (bi) carbonate species …

As a consequence of the ongoing development of enhanced computational resources,
theoretical chemistry has become an increasingly valuable field for the investigation of a …