✦ LIBER ✦

A new method of geometry optimization for molecules in solution in the framework of the Born-Kirkwood-Onsager approach

✍ Scribed by G.E. Chudinov; D.V. Napolov

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 386 KB
Volume: 201
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85065-v

No coin nor oath required. For personal study only.

✦ Synopsis

A new method of geometry optimization for molecules in solution in the framework of the Born-Kirkwood-Onsager approach is described. The method is based on the analytical treatment of deformation of the cavity surface during geometry changes. This treatment allows one to use an effective quasi-Newton gradient procedure of optimization. The merits of this algorithm are demonstrated by calculations of glycine zwitterion and solvatochromic shifts in merocyanine.

📜 SIMILAR VOLUMES

The “Cubed Sphere”: A New Method for the

The “Cubed Sphere”: A New Method for the Solution of Partial Differential Equations in Spherical Geometry

✍ C. Ronchi; R. Iacono; P.S. Paolucci 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 984 KB

are undefined at the poles. These facts prevent a straightforward implementation of finite-difference and spectral A new gridding technique for the solution of partial differential equations in spherical geometry is presented. The method is based methods previously developed in Cartesian coordinates

A multicore QM/MM approach for the geome

A multicore QM/MM approach for the geometry optimization of chromophore aggregate in protein

✍ Yasuomi Kiyota; Jun-Ya Hasegawa; Kazuhiro Fujimoto; Ben Swerts; Hiroshi Nakatsuj 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 821 KB

## Abstract In this article, we present the multicore (mc) QM/MM method, a QM/MM method that can optimize the structure of chromophore aggregate in protein. A QM region is composed of the sum of the QM subregions that are small enough to apply practical electronic structure calculations. QM/MM ener

A method for the determination of diffus

A method for the determination of diffusion coefficients for small molecules in aqueous solution

✍ Jeffrey R. Hazel; Bruce D. Sidell 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 522 KB

A method is described for determining the diffusion coefficients of small solutes in limited volumes (approximately equal to 4-9 ml) of fluid. Diffusion is measured in a three-chamber diffusion cell across a central unstirred compartment. Compartments are separated by nitrocellulose membranes. The i

A new method for the determination of th

A new method for the determination of the orientation of molecules in the unit cell

✍ Dr. G. Reck; Dr. L. Kutschabsky 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 310 KB 👁 2 views

## Abstract A new method for the determination of the orientation of organic molecules with partially known stereochemistry in the unit cell is described and compared with the convolution molecule method by Hoppe and Paulus.

Half-range moment method for solution of

Half-range moment method for solution of the transport equation in a spherically symmetric geometry

✍ M.N. Özisik; J. Menning; W. Hälg 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 360 KB

New functionals for correlation energy d

New functionals for correlation energy deduced in the framework of the correlation factor approach

✍ F. Moscardó; A. J. Pérez-Jiménez 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 192 KB 👁 2 views

The general characteristics of two-body density functionals TBDF are explored and two new correlation energy functionals are derived using the correlation factor approach. The optimization of the parameters entering the above functionals requires exact and accurate Ž . atomic correlation energies AC