✦ LIBER ✦

Ab Initio Simulation of Rotational Dynamics of Solvated Ammonium Ion in Water

✍ Scribed by Brugé, Filippo; Bernasconi, Marco; Parrinello, Michele

Book ID: 121301438
Publisher: American Chemical Society
Year: 1999
Tongue: English
Weight: 176 KB
Volume: 121
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja990520y

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio molecular-dynamics simulation

Ab initio molecular-dynamics simulation of K[sup +] solvation in water

✍ Ramaniah, Lavanya M.; Bernasconi, Marco; Parrinello, Michele 📂 Article 📅 1999 🏛 American Institute of Physics 🌐 English ⚖ 402 KB

Characterization of dynamics and reactiv

Characterization of dynamics and reactivities of solvated ions by ab initio simulations

✍ Thomas S. Hofer; Hung T. Tran; Christian F. Schwenk; Bernd M. Rode 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 558 KB

## Abstract Based on a systematic investigation of trajectories of __ab initio__ quantum mechanical/molecular mechanical simulations of numerous cations in water a standardized procedure for the evaluation of mean ligand residence times is proposed. For the characterization of reactivity and struct

Ab initio molecular dynamics simulation

Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water

✍ Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. 📂 Article 📅 1995 🏛 American Institute of Physics 🌐 English ⚖ 285 KB

Ab initio simulations of water and water

Ab initio simulations of water and water ions

✍ Tuckerman, M E; Laasonen, K; Sprik, M; Parrinello, M 📂 Article 📅 1994 🏛 Institute of Physics 🌐 English ⚖ 357 KB

Hydration and coordination of K[sup +] s

Hydration and coordination of K[sup +] solvation in water from ab initio molecular-dynamics simulation

✍ Liu, Yi; Lu, Haigang; Wu, Yanbo; Hu, Tuoping; Li, Qiaoling 📂 Article 📅 2010 🏛 American Institute of Physics 🌐 English ⚖ 485 KB

Ab initio MO calculation of hydration en

Ab initio MO calculation of hydration energies of ammonium ions and their solvation effect

✍ Shigeru Ikuta 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 346 KB

The hydrarion enerpies for rhc NH: and CH3NH; ions wxc calculated by an ab initio MO method. The aqueous SCJ~KIlion cnrrgy diffcrencc bctwccn these IWO ions WCIS found to be accounted for by the interactions of the ions with a few sol-VClll 111111ecu1rs.