✦ LIBER ✦

An effective fragment method for modeling solvent effects in quantum mechanical calculations

✍ Scribed by Day, Paul N.; Jensen, Jan H.; Gordon, Mark S.; Webb, Simon P.; Stevens, Walter J.; Krauss, Morris; Garmer, David; Basch, Harold; Cohen, Drora

Book ID: 111862865
Publisher: American Institute of Physics
Year: 1996
Tongue: English
Weight: 535 KB
Volume: 105
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.472045

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The effects of solvent screening in quan

The effects of solvent screening in quantum mechanical calculations in protein systems

✍ K. Baldridge; R. Fine; A. Hagler 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 992 KB

## Abstract We report on an implementation of quantum mechanical density functional calculations carried out in a dielectric medium. The dielectric medium is introduced by integrating the solution of the Poisson‐Boltzmann equations into the density functional calculation. The calculations are carri

Modeling of serine protease prototype re

Modeling of serine protease prototype reactions with the flexible effective fragment potential quantum mechanical/molecular mechanical method

✍ A. V. Nemukhin; B. L. Grigorenko; A. V. Rogov; I. A. Topol; S. K. Burt 📂 Article 📅 2004 🏛 Springer 🌐 English ⚖ 598 KB

Sampling configurations in Monte Carlo s

Sampling configurations in Monte Carlo simulations for quantum mechanical studies of solvent effects

✍ Kaline Coutinho; M. J. De Oliveira; Sylvio Canuto 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 159 KB 👁 2 views

Discrete models obtained from computer simulation are in increase use to study solvent effects. The approach consists of generating supermolecular structures for quantum mechanical calculations. The properties of the solute are calculated as an ensemble average over configurations generated by the s

A universal model for the quantum mechan

A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents

✍ David J. Giesen; Gregory D. Hawkins; Daniel A. Liotard; Christopher J. Cramer; D 📂 Article 📅 1997 🏛 Springer 🌐 English ⚖ 490 KB

A simple model for quantum mechanical ef

A simple model for quantum mechanical effects in hole inversion layers in silicon PMOS devices

✍ Hareland, S.A.; Jallepalli, S.; Chindalore, G.; Shih, W.-K.; Tasch, A.F., Jr.; M 📂 Article 📅 1997 🏛 IEEE 🌐 English ⚖ 60 KB

Efficient methods for including quantum

Efficient methods for including quantum effects in Monte Carlo calculations of large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions

✍ Mielke, Steven L.; Dinpajooh, Mohammadhasan; Siepmann, J. Ilja; Truhlar, Donald 📂 Article 📅 2013 🏛 American Institute of Physics 🌐 English ⚖ 672 KB