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Molecular Modeling and Simulation of CropProtection Chemicals
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abstraction adsorbed adsorption algorithm alkanes applications approach atoms basis set bond calculations carbon catalyst chain Chem chemical potential chemistry cluster compounds computational computational chemistry configuration conformational correlation coupled cluster crystal D. G. Truhlar density functional theory diffusion effects electronic structure Engineering ensemble equation equilibrium estimated experimental data Figure filler film fluid force fields free energy friction Gubbins Hartree-Fock hydrocarbon hydrogen coverage increasing initio integration interaction energy interface intermolecular potential kcal/mol kinetic layer Lennard-Jones Lett liquid MD simulations mechanism metal methanol method mixtures molecular dynamics molecular dynamics simulations molecular modeling molecular simulation molecules nodes NWChem obtained optimization Panagiotopoulos parallel supercomputers parameters particles performance perturbation phase equilibria Phys polarizable polymer pore potential energy prediction pressure processors properties quantum radical rate coefficients reaction reactor scale solvent species supercomputers surface surfactant temperature thermodynamic transition state theory values vapor zeolites