Discover open access scientific publications

Search, annotate, share and cite publications

Publications in Theoretical Chemistry

Communications: On Artificial Frequency Shifts in Infrared Spectra Obtained From Centroid Molecular Dynamics: Quantum Liquid Water

Journal of Chemical Physics

Theoretical Chemistry

English

The Role of Material Flexibility on the Drying Transition of Water Between Hydrophobic Objects: A Thermodynamic Analysis

Journal of Chemical Physics

Theoretical Chemistry

English

Photodetachment and Photoreactions of Substituted Naphthalene Anions in a Tandem Ion Mobility Spectrometer

Faraday Discussions

Theoretical Chemistry

English

An Efficient Algorithm for Finding the Minimum Energy Path for Cation Migration in Ionic Materials

Journal of Chemical Physics

Theoretical Chemistry

English

Structure of Entangled Polymer Network From Primitive Chain Network Simulations

Journal of Chemical Physics

Theoretical Chemistry

English

Publisher’s Note: “Polytetrahedral Structure and Glass-Forming Ability of Simulated Ni–Zr Alloys” [J. Chem. Phys. 149, 134501 (2018)]

Journal of Chemical Physics

Theoretical Chemistry

English

Optimized Hierarchical Equations of Motion Theory for Drude Dissipation and Efficient Implementation to Nonlinear Spectroscopies

Journal of Chemical Physics

Theoretical Chemistry

English

Water Anomalous Thermodynamics, Attraction, Repulsion, and Hydrophobic Hydration

Journal of Chemical Physics

Theoretical Chemistry

English

A Water-Swap Reaction Coordinate for the Calculation of Absolute Protein–ligand Binding Free Energies

Journal of Chemical Physics

Theoretical Chemistry

English

X-Ray Emission Spectroscopy of Bulk Liquid Water in “No-Man’s Land”

Journal of Chemical Physics

Theoretical Chemistry

English