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Electronic Structure and Vibrational Mode Study of Nafion Membrane Interfacial Water Interactions
American Chemical Society | 2015| -
Ab Initio Molecular Dynamics Simulations on the Hydrated Structures of Na+–Nafion Models
American Chemical Society | 2017| -
Molecular Dynamics Simulations of Water Molecule-Bridges in Polar Domains of Humic Acids
Online Contents | 2011| -
The charge‐transfer states in a stacked nucleobase dimer complex: A benchmark study
Online Contents | 2011| -
The functionality of cation bridges for binding polar groups in soil aggregates
Online Contents | 2011| -
Exploration of Graphene Defect Reactivity toward a Hydrogen Radical Utilizing a Preactivated Circumcoronene Model
American Chemical Society | 2021| -
The UV absorption of nucleobases: semi-classical ab initio spectra simulations
National licenceRoyal Society of Chemistry | 2010| -
Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers
American Institute of Physics | 2020| -
Water–Ionomer Interfacial Interactions Investigated by Infrared Spectroscopy and Computational Methods
American Chemical Society | 2013| -
A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene
American Chemical Society | 2014| -
Doping Capabilities of Fluorine on the UV Absorption and Emission Spectra of Pyrene-Based Graphene Quantum Dots
American Chemical Society | 2020| -
Excited-State Intramolecular Proton Transfer: A Survey of TDDFT and RI-CC2 Excited-State Potential Energy Surfaces
American Chemical Society | 2005| -
Molecular Dynamics Simulation of the Excited-State Proton Transfer Mechanism in 3‑Hydroxyflavone Using Explicit Hydration Models
American Chemical Society | 2021| -
Fluorination of an Alumina Surface: Modeling Aluminum–Fluorine Reaction Mechanisms
American Chemical Society | 2017| -
Ultrafast two-step process in the non-adiabatic relaxation of the CH2 molecule
Taylor & Francis Verlag | 2006| -
The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene
National licenceRoyal Society of Chemistry | 2015| -
Electronic Excitation Processes in Single-Strand and Double-Strand DNA: A Computational Approach
Springer Verlag | 2014|
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