๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Temperature Integration: An efficient procedure for calculation of free energy differences

โœ Scribed by Farhi, Asaf; Hed, Guy; Bon, Michael; Caticha, Nestor; Mak, Chi H.; Domany, Eytan


Book ID
122999563
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
437 KB
Volume
392
Category
Article
ISSN
0378-4371

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


An efficient procedure for calculations
โœ Szczepan Roszak ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 309 KB

The recently proposed ab initio method for calculations on molecular systems with the approximation of the inactive part of a molecule by a frozen molecular fragment is applied to the case of ethanol-water interactions. The results from the Hartree-Fock and second-order Msller-Plesset methods are pr

Calculation of free energy differences f
โœ F. Sussman; J.M. Goodfellow; P. Barnes; J.L. Finney ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 623 KB

Free cncrpy dUi'ercnccs for \VLLIC~ tit dU%rent tctnprrlrtutca Ittivr! ban cdrulnted i'tonr Mtintc Cat10 conrpulcr ahnQln. tlans um bdtlr tntlo ov~rlep ana untbrelle annip!& tnetlrtulu. IIlr! pmblcnts al'~~lculn11~ preclsc valuca I'mn the tncthbdn arc dtscus5cd. The nlodcla r0r wntcr (ST2, 'PIPS2 nn