𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular Gradients: An Efficient Approach for Optimizing the Surface Properties of Biomaterials and Biochips

✍ Scribed by Riepl, Michael; Östblom, Mattias; Lundström, Ingemar; Svensson, Stefan C. T.; Denier van der Gon, Arnoud W.; Schäferling, Michael; Liedberg, Bo

Book ID
126882613
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
232 KB
Volume
21
Category
Article
ISSN
0743-7463

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Improving the efficiency and convergence
Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation
✍ Hui Li; Jan H. Jensen 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 170 KB

## Abstract New equations are derived and implemented for efficient and accurate computation of solvation energy derivatives for the conductor‐like polarizable continuum model (C‐PCM) and the isotropic integral equation formalism polarizable continuum model (IEF‐PCM). Two new molecular surface tess

On the efficiency of VBSCF algorithms, a
On the efficiency of VBSCF algorithms, a comment on “An efficient algorithm for energy gradients and orbital optimization in valence bond theory”
✍ J. H. van Lenthe; H. B. Broer-Braam; Z. Rashid 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 726 KB

## Abstract We comment on the paper [Song et al., J. Comput. Chem. 2009, 30, 399]. and discuss the efficiency of the orbital optimization and gradient evaluation in the Valence Bond Self Consistent Field (VBSCF) method. We note that Song et al. neglect to properly reference Broer et al., who publis