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Publications in Theoretical Chemistry

A Theoretical and Simulation Study of the Self-Assembly of a Binary Blend of Diblock Copolymers

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2012English

C58 on Au(111): A Scanning Tunneling Microscopy Study

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2013English

Drying and Wetting Transitions of a Lennard-Jones Fluid: Simulations and Density Functional Theory

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2017English

Double Layer of Platinum Electrodes: Non-Monotonic Surface Charging Phenomena and Negative Double Layer Capacitance

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2018English

Analytic Gradient and Derivative Couplings for the Spin-Flip Extended Configuration Interaction Singles Method: Theory, Implementation, and Application to Proton Transfer

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2018English

Geometry Optimization Made Simple With Translation and Rotation Coordinates

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2016English

Electron Dynamics in Complex Environments With Real-Time Time Dependent Density Functional Theory in a QM-MM Framework

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2014English

Energy-Transfer and Charge-Separation Pathways in the Reaction Center of Photosystem II Revealed by Coherent Two-Dimensional Optical Spectroscopy

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2010English

Communication: Fundamental Measure Theory for Hard Disks: Fluid and Solid

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2012English

Markov Modeling of Peptide Folding in the Presence of Protein Crowders

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2018English

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