Hydrogen-bond network in liquid methanol as studied by neutron Scattering, DFT calculations and molecular dynamics simulations
Mouadh Tlili, Hafedh Abdelmoulahi, Sahbi Trabelsi, Salah Nasr, Miguel A. González, G.J. Cuello, Marie‐Claire Bellissent‐Funel, Jacques Darpentigny
Topics & Concepts
ChemistryNatural bond orbitalIntermolecular forceHydrogen bondDimerMoleculeMolecular dynamicsDeuteriumNeutron scatteringMethanolStructure factorWater dimerInelastic neutron scatteringBasis setComputational chemistryPhysical chemistryNeutronCrystallographyAtomic physicsOrganic chemistryQuantum mechanicsPhysicsThermodynamic properties of mixturesSpectroscopy and Quantum Chemical StudiesQuantum, superfluid, helium dynamics