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Publications in Theoretical Chemistry

Issue Editorial Masthead

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

An Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple Yet Efficient

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

Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries

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

DNA Duplex Formation With a Coarse-Grained Model

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2014English

Effect of the Exchange-Correlation Potential on the Transferability of Brønsted–Evans–Polanyi Relationships in Heterogeneous Catalysis

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

Correction to Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2017English

Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory

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

Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software

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

Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2010English

Effects of Water Placement on Predictions of Binding Affinities for P38α MAP Kinase Inhibitors

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2010English

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