Discover open access scientific publications

Search, annotate, share and cite publications

Publications in Theoretical Chemistry

Density-Functional Expansion Methods: Evaluation of LDA, GGA, and Meta-Gga Functionals and Different Integral Approximations

Journal of Chemical Physics

Theoretical Chemistry

English

Optimizing Hierarchical Equations of Motion for Quantum Dissipation and Quantifying Quantum Bath Effects on Quantum Transfer Mechanisms

Journal of Chemical Physics

Theoretical Chemistry

English

FDIONIC18 Determining the Composition of the Vacuum-Liquid Interface in Ionic-Liquid Mixtures

Faraday Discussions

Theoretical Chemistry

English

Effective Charges and Zeta Potentials of Oil in Water Microemulsions in the Presence of Hofmeister Salts

Journal of Chemical Physics

Theoretical Chemistry

English

Charge Carrier Concentration and Mobility in Alkali Silicates

Journal of Chemical Physics

Theoretical Chemistry

English

Quantifying Cooperative Intermolecular Interactions for Improved Carbon Dioxide Capture Materials

Journal of Chemical Physics

Theoretical Chemistry

English

Microcanonical and Thermal Instanton Rate Theory for Chemical Reactions at All Temperatures

Faraday Discussions

Theoretical Chemistry

English

Transient-Time Correlation Function Applied to Mixed Shear and Elongational Flows

Journal of Chemical Physics

Theoretical Chemistry

English

Interplay Between Polymer Chain Conformation and Nanoparticle Assembly in Model Industrial Silica/Rubber Nanocomposites

Faraday Discussions

Theoretical Chemistry

English

Phase Diagrams of Mixtures of a Polymer and a Cholesteric Liquid Crystal Under an External Field

Journal of Chemical Physics

Theoretical Chemistry

English