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Parameters for Martini sterols and hopanoids based on a virtual-site description
Free accessAmerican Institute of Physics | 2015| -
Free energy landscape and molecular pathways of gas hydrate nucleation
American Institute of Physics | 2016| -
Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence
American Institute of Physics | 2015| -
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
American Institute of Physics | 2014| -
Structural anisotropy results in strain-tunable electronic and optical properties in monolayer GeX and SnX (X = S, Se, Te)
American Institute of Physics | 2016| -
Variational dynamics of the sub-Ohmic spin-boson model on the basis of multiple Davydov D1 states
American Institute of Physics | 2016| -
Perturbation of nuclear spin polarizations in solid state NMR of nitroxide-doped samples by magic-angle spinning without microwaves
American Institute of Physics | 2014| -
Development of single-channel heterodyne-detected sum frequency generation spectroscopy and its application to the water/vapor interface
American Institute of Physics | 2015| -
Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line
American Institute of Physics | 2015| -
Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures
American Institute of Physics | 2016| -
Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
American Institute of Physics | 2016| -
Labyrinthine water flow across multilayer graphene-based membranes: Molecular dynamics versus continuum predictions
American Institute of Physics | 2016| -
Long-range correlated dynamics in ultra-thin molecular glass films
American Institute of Physics | 2016| -
An excited-state approach within full configuration interaction quantum Monte Carlo
American Institute of Physics | 2015| -
State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas
American Institute of Physics | 2016| -
Combined 4-component and relativistic pseudopotential study of ThO for the electron electric dipole moment search
American Institute of Physics | 2016| -
Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments
American Institute of Physics | 2016| -
Intersystem-crossing and phosphorescence rates in fac-IrIII(ppy)3: A theoretical study involving multi-reference configuration interaction wavefunctions
American Institute of Physics | 2015|
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