Journal Article 5 polarizable continuum model density functional theory 3 Onsager model 1 Research Support, Non-U.S. Gov't 1 Review 1 analytic derivative 1 mehr ... density-functional tight-binding 1 electric dipole moments 1 finite field method 1 fragment molecular orbital method 1 high-pressure chemistry 1 hyperpolarizability 1 many-body interaction 1 molecules in solution 1 nonlinear optical properties 1 quantum-mechanical/MM 1 reaction energy profile 1 solvent effects 1 weniger ...