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Publications in Theoretical Chemistry

Numerical Study of DNA-functionalized Microparticles and Nanoparticles: Explicit Pair Potentials and Their Implications for Phase Behavior

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Distance and Angular Holonomic Constraints in Molecular Simulations

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

A Hybrid Molecular Dynamics/Fluctuating Hydrodynamics Method for Modelling Liquids at Multiple Scales in Space and Time

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Ultrafast Hydrogen Migration in Acetylene Cation Driven by Non-Adiabatic Effects

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Erratum: “On the Performance of DFT/MRCI Hamiltonians for Electronic Excitations in Transition Metal Complexes: The Role of the Damping Function” [J. Chem. Phys. 149, 164106 (2018)]

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Exhaustive State-To-State Cross Sections for Reactive Molecular Collisions From Importance Sampling Simulation and a Neural Network Representation

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Microwave Spectra and Structure of the Cyclopropanecarboxylic Acid-Formic Acid Dimer

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Quantum Dynamics Study of Fulvene Double Bond Photoisomerization: The Role of Intramolecular Vibrational Energy Redistribution and Excitation Energy

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Combining the GW Formalism With the Polarizable Continuum Model: A State-Specific Non-Equilibrium Approach

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Communication: Ultrafast Vibrational Dynamics of Hydrogen Bond Network Terminated at the Air/Water Interface: A Two-Dimensional Heterodyne-Detected Vibrational Sum Frequency Generation Study

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

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Discover open access scientific publications

Search, annotate, share and cite publications

Publications in Theoretical Chemistry

Numerical Study of DNA-functionalized Microparticles and Nanoparticles: Explicit Pair Potentials and Their Implications for Phase Behavior

Distance and Angular Holonomic Constraints in Molecular Simulations

A Hybrid Molecular Dynamics/Fluctuating Hydrodynamics Method for Modelling Liquids at Multiple Scales in Space and Time

Ultrafast Hydrogen Migration in Acetylene Cation Driven by Non-Adiabatic Effects

Erratum: “On the Performance of DFT/MRCI Hamiltonians for Electronic Excitations in Transition Metal Complexes: The Role of the Damping Function” [J. Chem. Phys. 149, 164106 (2018)]

Exhaustive State-To-State Cross Sections for Reactive Molecular Collisions From Importance Sampling Simulation and a Neural Network Representation

Microwave Spectra and Structure of the Cyclopropanecarboxylic Acid-Formic Acid Dimer

Quantum Dynamics Study of Fulvene Double Bond Photoisomerization: The Role of Intramolecular Vibrational Energy Redistribution and Excitation Energy

Combining the GW Formalism With the Polarizable Continuum Model: A State-Specific Non-Equilibrium Approach

Communication: Ultrafast Vibrational Dynamics of Hydrogen Bond Network Terminated at the Air/Water Interface: A Two-Dimensional Heterodyne-Detected Vibrational Sum Frequency Generation Study