A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries

TL;DR: In this article, the physical, mechanical, thermodynamic and electronic properties of monoclinic Cu 11 In 9 crystal are performed together with their temperature, hydrostatic pressure and direction dependences.

TL;DR: In this paper, the authors provide state-of-the-art information and prospects for QM theories, fragment-based methods and ML methods, as well as their up-to-date applications in predicting small inorganic molecules, large drug molecules and relevant molecular crystals.

TL;DR: In this paper , a solid phase synthesis strategy is developed for the preparation of Ir-Ln (Ln = La, Ce, Pr, Nd) alloy nanoparticles with uniform particle size on carbon supports as superior acidic OER catalysts.

TL;DR: In this paper , the synthesis, characterization and high pressure (HP) investigation on rare earth orthotantalate, EuTaO4, was reported, which showed presence of an isostructural, first order, reversible phase transition near 17 GPa.

TL;DR: In this paper, a class of approximating matrices as a function of a scalar parameter is presented, where the problem of optimal conditioning of these matrices under an appropriate norm is investigated and a set of computational results verifies the superiority of the new methods arising from conditioning considerations to known methods.

TL;DR: In this paper, a rank-two variable-metric method was derived using Greenstadt's variational approach, which preserves the positive-definiteness of the approximating matrix.

TL;DR: In this article, a more detailed analysis of a class of minimization algorithms, which includes as a special case the DFP (Davidon-Fenton-Powell) method, has been presented.