"Since energy derivative calculations are used for not only molecular geometry optimizations but also various calculations for molecular properties, the application of our method is expected to play a ...

Helmut Gfrerer, Jiří V. Outrata, On Computation of Generalized Derivatives of the Normal-Cone Mapping and Their Applications, Mathematics of Operations Research, Vol. 41, No. 4 (November 2016), pp.

Purdue faculty dedicate countless hours to exploring the frontiers of their respective fields, pushing the boundaries of knowledge and contributing to the ever-evolving landscape of academia. To ...

Application built with Verge Ag and supported by Canada’s DIGITAL Global Innovation Cluster simulates and optimizes in-field operations of autonomous and semi-autonomous machines at scale PALO ALTO, ...

This is a preview. Log in through your library . Abstract We consider the optimization of smoothing parameters and variance components in models with a regular log likelihood subject to quadratic ...

Spexis achieves first CARB-X milestone for its thanatin derivatives program and receives funding of up to USD 1.9 million to initiate lead optimization Spexis AG (SIX: SPEX) announced today that it ...