Global Minimum-Energy Structure and Spectroscopic Properties of I2.−⋅n H2O Clusters: A Monte Carlo Simulated Annealing Study

ChemPhysChem ◽  
2010 ◽  
Vol 11 (1) ◽  
pp. 220-228 ◽  
Author(s):  
Arup Kumar Pathak ◽  
Tulsi Mukherjee ◽  
Dilip Kumar Maity
Keyword(s):  
Monte Carlo ◽  
Simulated Annealing ◽  
Global Minimum ◽  
Minimum Energy ◽  
Spectroscopic Properties ◽  
Energy Structure ◽  
Annealing Study ◽  
Monte Carlo Simulated Annealing

Ab Initio Monte Carlo Simulated Annealing Study of HCl(H2O)n(n= 3, 4) Clusters

1999 ◽  
Vol 103 (24) ◽  
pp. 4631-4640 ◽  
Author(s):  
Daniel E. Bacelo ◽  
R. C. Binning ◽  
Yasuyuki Ishikawa
Keyword(s):  
Monte Carlo ◽  
Simulated Annealing ◽  
Ab Initio ◽  
Annealing Study ◽  
Monte Carlo Simulated Annealing

scholarly journals Alpha-helix folding of human parathyroid hormone fragment by Monte Carlo simulated annealing

2000 ◽  
Vol 40 (supplement) ◽  
pp. S18
Author(s):  
Y. Okuda ◽  
M. Masuya ◽  
A. Mitsutake ◽  
Y. Okamoto ◽  
T. Nakazawa
Keyword(s):  
Monte Carlo ◽  
Simulated Annealing ◽  
Parathyroid Hormone ◽  
Alpha Helix ◽  
Human Parathyroid Hormone ◽  
Monte Carlo Simulated Annealing

β-sheet formation in BPTI(16–36) by Monte Carlo simulated annealing

1999 ◽  
Vol 299 (1) ◽  
pp. 17-24 ◽  
Author(s):  
Yuko Okamoto ◽  
Masato Masuya ◽  
Miho Nabeshima ◽  
Takashi Nakazawa
Keyword(s):  
Monte Carlo ◽  
Simulated Annealing ◽  
Monte Carlo Simulated Annealing ◽  
Β Sheet

Calculations on Ni Clusters: An Equivalent Crystal Theory and LCAO Approach

1997 ◽  
Vol 11 (03) ◽  
pp. 255-262 ◽  
Author(s):  
Radhika Prosad Datta ◽  
Amitava Banerjea ◽  
Abhijit Mookerjee ◽  
Ashok K. Bhattacharya
Keyword(s):  
Monte Carlo ◽  
Electronic Properties ◽  
Minimum Energy ◽  
Energy Structure ◽  
Monte Carlo Techniques ◽  
Nickel Clusters ◽  
Ni Clusters

The structure and electronic properties of small nickel clusters are studied using Equivalent Crystal Theory (ECT) and a parametrised LCAO method. The minimum energy structure is obtained using ECT with Monte Carlo techniques. The LCAO method is then used to study the electronic properties of the optimised clusters.

Sign in / Sign up

Export Citation Format

Share Document