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Publications in Theoretical Chemistry

Calculating the Sensitivity and Robustness of Binding Free Energy Calculations to Force Field Parameters

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2013English

Enhanced Sampling of an Atomic Model With Hybrid Nonequilibrium Molecular Dynamics—Monte Carlo Simulations Guided by a Coarse-Grained Model

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2015English

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2016English

Modification of Lipid Bilayer Structure by Diacylglycerol: A Comparative Study of Diacylglycerol and Cholesterol

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2012English

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2020English

Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2016English

SESCA: Predicting Circular Dichroism Spectra From Protein Molecular Structures

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2019English

Dynamic Heterogeneous Dielectric Generalized Born (DHDGB): An Implicit Membrane Model With a Dynamically Varying Bilayer Thickness

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2013English

Performance and Scope of Perturbative Corrections to Random-Phase Approximation Energies

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2018English

Convergence of the Many-Body Expansion for Energy and Forces for Classical Polarizable Models in the Condensed Phase

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2016English

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