Theory of intermolecular forces

By H. Margenau, N. Kestner. 1969

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Citations in the corpus

Cormorant: Covariant Molecular Neural Networks (2019, background): “As a simpliﬁcation, let us only consider the special case when in some coordinate system aligned with the structure of A , and at polar angle ( θ A , φ A ) relative to the vector r AB connecting A and B , Θ A can be transformed into a form that is diagonal, with , 1997].”
Spin‐component‐scaled double hybrids: An extensive search for the best fifth‐rung functionals blending DFT and perturbation theory (2013, background): “Treatment of nonbonding interactions inevitably requires treatment of dispersion (London) attraction, which varies in importance([40]) from about 20% for hydrogen bonds to essentially the whole interaction for rare gas dimers.”
Increasing the precision of comparative models with YASARA NOVA—a self‐parameterizing force field (2002, methodology): “or theoretical data, which is meant to cancel the error caused by neglecting any higher order R 8 and R 10 terms.(24) With the Monte Carlo search method described”
Cavity Casimir-Polder Forces and Their Effects in Ground-State Chemical Reactivity (2018, background): “In Appendix C, we demonstrate that, for the case that the cavity can be approximated as a point dipole (valid for a sufficiently small nanoparticle), the perturbative energy shifts obtained here correspond exactly to van der Waals forces [98], with the first term being the Debye force due to the int”
Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence (2012, methodology): “Atomic quadrupole moments Q = Qx2 Qxy QxzQxy Qy2 Qyz Qxz Qyz Qz2 (2) are the second spatial derivative of the atomic charge distribution.”
Current approaches to predicting molecular organic crystal structures (2011, background): “The n-6 model’s advantage is in computational convenience and speed, while the exponential form for the repulsive wall at short contact distances is theoretically better justified (90).”
Modeling of organic light emitting diodes: From molecular to device properties (2015, methodology): “The situation with non-bonded interactions is more complex: Coulomb and Lennard-Jones potentials can also be parametrized by using first-principles calculations [32].”