40 citations · 150 across the 12 of their papers we have counts for
5 papers · 1 filter
The role of anharmonicity in single-molecule spin-crossover
Chuan Guan, Yun-An Yan
We exploit the system-bath paradigm to investigate anharmonicity effects of vibrations on spin-crossover (SCO) in a single molecule. Focusing on weak coupling, we use the linear re…
High-order strong methods for stochastic differential equations with colored noises
Shuanglin Sun, Yun-An Yan
The key difficulty to develop efficient high-order methods for integrating stochastic differential equations lies in the calculations of the multiple stochastic integrals. This let…
IR Spectrum of the O-HO Hydrogen Bond of Phthalic Acid Monomethylester in Gas Phase and in CCl Solution
Yun-an Yan, M. Petković, Gireesh M. Krishnan +1
The absorption spectrum of the title compound in the spectral range of the Hydrogen-bonded OH-stretching vibration has been investigated using a five-dimensional gas phase model as…
QM/MM Simulation of the Hydrogen Bond Dynamics of an Adenine:Uracil Base Pair in Solution. Geometric Correlations and Infrared Spectrum
Yun-an Yan, Oliver Kühn
Hybrid QM(DFT)/MM molecular dynamics simulations have been carried out for the Watson-Crick base pair of 9-ethyl-8-phenyladenine and 1-cyclohexyluracil in deuterochloroform solutio…
QM/MM Lineshape Simulation of the Hydrogen-bonded Uracil NH Stretching Vibration of the Adenine:Uracil Base Pair in CDCl
Yun-an Yan, Gireesh M. Krishnan, Oliver Kühn
A hybrid Car-Parrinello QM/MM molecular dynamics simulation has been carried out for the Watson-Crick base pair of 9-ethyl-8-phenyladenine and 1-cyclohexyluracil in deuterochlorofo…