Dual QM and MM approach for computing equilibrium isotope fractionation factor of organic species in solution

Physics & Astronomy

• fractionation 100%
• partitions 77%
• isotopes 70%
• centroids 60%
• isotope effect 59%
• solutes 49%
• potential energy 46%
• carbonyl compounds 45%
• free energy 44%
• cellulose 30%
• molecules 29%
• perturbation theory 22%
• sampling 22%
• molecular dynamics 19%
• formalism 19%
• perturbation 18%
• water 15%
• configurations 14%
• simulation 10%

Chemical Compounds

• Path Integral 89%
• Partition 81%
• Fractionation 72%
• Isotope 70%
• Isotope Effect 55%
• Potential Energy Surface 51%
• Solute 44%
• Perturbation Theory 31%
• Molecular Mechanic 26%
• Carbonyl Compound 25%
• Solvent 25%
• Sampling 22%
• Gibbs Free Energy 20%
• Molecular Dynamics 20%
• Molecule 18%
• Simulation 17%
• Energy 12%

Medicine & Life Sciences

• Isotopes 88%
• Cellulose 19%
• Molecular Dynamics Simulation 18%
• Mechanics 17%
• Water 10%