Tautomeric Equilibria of 3-Hydroxypyrazole in the Gas Phase and in Solution: A Theoretical Study Combining ab Initio Quantum Mechanics and Monte Carlo Simulation Methods

1994 ◽  
Vol 98 (44) ◽  
pp. 11353-11361 ◽  
Author(s):  
Ming Cao ◽  
Brian J. Teppen ◽  
David M. Miller ◽  
Julianto Pranata ◽  
Lothar Schafer
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Quantum Mechanics ◽  
Ab Initio ◽  
Gas Phase ◽  
Theoretical Study ◽  
Simulation Methods ◽  
Tautomeric Equilibria

Spectroscopic properties and solute–solvent structural analyses for ANR polypeptides in water solution: a sequential Monte Carlo/quantum mechanics (S-MC/QM) theoretical study

2018 ◽  
Vol 42 (24) ◽  
pp. 19692-19700 ◽  
Author(s):  
Richard Costa Prado ◽  
Guilherme Colherinhas ◽  
Leonardo Bruno Assis Oliveira
Keyword(s):  
Monte Carlo ◽  
Quantum Mechanics ◽  
Dft Calculations ◽  
Gas Phase ◽  
Sequential Monte Carlo ◽  
Theoretical Study ◽  
Water Solution ◽  
Spectroscopic Properties ◽  
Solvent Influence

We present a theoretical study of the solvent influence on ANR polypeptides, with N = 1, 2, 3, 4 and 5, in the gas phase and in water solution using the sequential MC/QM methodology combined with GIAO-DFT calculations.

Structures and Photoelectron Spectroscopies of Si2C2-Studied with ab Initio Multicanonical Monte Carlo Simulation

1999 ◽  
Vol 103 (32) ◽  
pp. 6442-6447
Author(s):  
Pradipta Bandyopadhyay ◽  
Seiichiro Ten-no ◽  
Suehiro Iwata
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio

Comparison of Monte Carlo simulation methods for the calculation of the nucleation barrier of argon

2006 ◽  
Vol 82 (3-4) ◽  
pp. 489-502 ◽  
Author(s):  
Antti Lauri ◽  
Joonas Merikanto ◽  
Evgeni Zapadinsky ◽  
Hanna Vehkamäki
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Simulation Methods ◽  
Nucleation Barrier

scholarly journals Estimating a size‐specific dose for helical head CT examinations using Monte Carlo simulation methods

2018 ◽  
Vol 46 (2) ◽  
pp. 902-912 ◽  
Author(s):  
Anthony J. Hardy ◽  
Maryam Bostani ◽  
Andrew M. Hernandez ◽  
Maria Zankl ◽  
Cynthia McCollough ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Simulation Methods ◽  
Head Ct
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