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Publications in Theoretical Chemistry

Issue Editorial Masthead

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

Importance and Nature of Short-Range Excitonic Interactions in Light Harvesting Complexes and Organic Semiconductors

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

KECSA-Movable Type Implicit Solvation Model (KMTISM)

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

Evaluation of Spin-Orbit Couplings With Linear-Response Time-Dependent Density Functional Methods

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

The Third Dimension of a More O’Ferrall–Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)2H•with X = O, NH, and CH2

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

Investigating Molecular Kinetics by Variationally Optimized Diffusion Maps

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

Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator

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

Quantum Dynamics of Radiationless Electronic Transitions Including Normal Modes Displacements and Duschinsky Rotations: A Second-Order Cumulant Approach

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

Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry

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

Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes With Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentation Strategy

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

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