Direct dynamics calculations with neglect of diatomic differential overlap molecular orbital theory with specific reaction parameters

Engineering & Materials Science

• Molecular orbitals 100%
• Isotopes 72%
• Potential energy functions 63%
• Potential energy surfaces 32%
• Heavy water 28%
• Deuterium 28%

Chemical Compounds

• Kinetic Isotope Effect 64%
• Reaction Parameter 62%
• Ab Initio Calculation 50%
• Computer Program 21%
• Potential Energy Surface 18%
• Molecular Orbital 17%
• Energy 9%
• Solvent 9%

Physics & Astronomy

• molecular orbitals 58%
• isotope effect 48%
• potential energy 37%
• kinetics 26%
• heavy water 18%
• deuterium 13%
• computer programs 10%
• gradients 9%
• energy 4%