Line tension assisted membrane permeation at the transition temperature in mixed phase lipid bilayers

Theoretical Studies of the Vibrational Spectra and Relaxation Dynamics of Ice and Water

Potential Energy Surfaces and the Applications to Reaction Dynamics and Molecular Vibrations

Development and Applications of Orthogonality Constrained Density Functional Theory for the Accurate Simulation of X-Ray Absorption Spectroscopy

Elasticity and Structure of Self-Assembled Systems with Defects and Inclusions

Methanol Photodissociation as a Case Study of Complex Interstellar Organic Chemistry

Single- and Double-Component Atomistic Models of Phosphatidylcholine Lipid Bilayers in the Gel and Liquid Crystalline Phases

High Resolution THz Spectroscopy of Astrophysically Relevant Ions

Computational Studies on the Anharmonic Dynamics of Molecular Clusters

Spectroscopic studies of molecules that challenge computational chemistry

Deuteration Affects the Photodissociation of Formaldehyde

Charge Separation Dynamics between Semiconductor Nanoparticles and Molecular Adsorbates

Theoretical Studies of Unusual Molecular Vibrational Dynamics

Ab initio Molecular Potential Energy Surface Constructionand Molecular Dynamics Simulation for Small Molecules

Molecular simulations of lipid systems: Edge stability and structure in pure and mixed bilayers

Dynamics Calculations of Several Atmospheric Reactions on Global Potential Energy Surfaces

Quantum Mechnical Study of Molecular Processes: From Gas Phase to Nano Phase

Reaction Dynamics and Vibrational Studies of Atmospheric Species on Potential Energy Surfaces

Simulations of Lipid Sorting Effects near Transmembrane Peptide