QED-SCF, MCSCF and Coupled-cluster Methods in Quantum Chemistry
QM/MM Lineshape Simulation of the Hydrogen-bonded Uracil NH Stretching Vibration of the Adenine:Uracil Base Pair in CDCl$_3$
QM/MM Simulation of the Hydrogen Bond Dynamics of an Adenine:Uracil Base Pair in Solution. Geometric Correlations and Infrared Spectrum
QTPIE: Charge Transfer with Polarization Current Equalization. A fluctuating charge model with correct asymptotics
Quantum and classical dynamics of methane scattering
Quantum and classical vibrational relaxation dynamics of N-methylacetamide on ab initio potential energy surfaces
Quantum Annealing: A New Method for Minimizing Multidimensional Functions
Quantum calculations of H2-H2 collisions: from ultracold to thermal energies
Quantum Confinement Effects in Semiconductor Clusters II
Quantum Continuum Mechanics Made Simple
Quantum Dynamics and Spectroscopy of Excitons in Molecular Aggregates
Quantum dynamics in macrosystems with several coupled electronic states: hierarchy of effective Hamiltonians
Quantum dynamics of proton migration in H2O dications: formation of H2+ on ultrafast timescales
Quantum dynamics of the Li+HF-->H+LiF reaction at ultralow temperatures
Quantum Effects in Barrier Dynamics
Quantum Effects on the Free Energy of Ionic Aqueous Clusters Evaluated by Non-equilibrium Computational Methods
Quantum Electrodynamical Density-matrix Functional Theory and Group-theoretical Consideration of its Solution
Quantum energy border in vibrational spectra of polynomial molecular potentials
Quantum Hydrodynamic Model for the enhanced moments of Inertia of molecules in Helium Nanodroplets: Application to SF$_6$
Quantum Hydrodynamics with Trajectories: The Nonlinear Conservation Form Mixed/Discontinuous Galerkin Method with Applications in Chemistry