The Role of Water in the Catalyst-Free Aldol Reaction of Water-Insoluble N -Methyl-2,4-thiazolidinedione with N -Methylisatin from QM/MM Monte Carlo Simulations

ChemPhysChem ◽  
2017 ◽  
Vol 18 (15) ◽  
pp. 2123-2131 ◽  
Author(s):  
Jianming Zhao ◽  
Fen He ◽  
Fan Zhang ◽  
Xin Yang ◽  
Zhiyue Tian ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Aldol Reaction ◽  
Catalyst Free

Self-assembly of conformationally flexible molecules under 2D confinement: structural analysis from computer simulations

2018 ◽  
Vol 54 (63) ◽  
pp. 8749-8752 ◽  
Author(s):  
Damian Nieckarz ◽  
Paweł Szabelski
Keyword(s):  
Monte Carlo ◽  
Structural Analysis ◽  
Monte Carlo Simulations ◽  
Computer Simulations ◽  
Self Assembly ◽  
Flexible Molecules

Monte Carlo simulations reveal the role of surface conformers in self-assembly on crystalline supports.

scholarly journals Diffusion of oxygen interstitials in UO2+ using kinetic Monte Carlo simulations: Role of O/M ratio and sensitivity analysis

2016 ◽  
Vol 472 ◽  
pp. 89-98 ◽  
Author(s):  
Rakesh K. Behera ◽  
Taku Watanabe ◽  
David A. Andersson ◽  
Blas P. Uberuaga ◽  
Chaitanya S. Deo
Keyword(s):  
Sensitivity Analysis ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Kinetic Monte Carlo ◽  
Kinetic Monte Carlo Simulations

scholarly journals Role of winding numbers in quantum Monte Carlo simulations

1998 ◽  
Vol 57 (21) ◽  
pp. 13382-13385 ◽  
Author(s):  
Patrik Henelius ◽  
S. M. Girvin ◽  
Anders W. Sandvik
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Quantum Monte Carlo ◽  
Quantum Monte Carlo Simulations

Catalyst-free synthesis of α1-oxindole-α-hydroxyphosphonates via phospha-aldol reaction of isatins employing N-heterocyclic phosphine (NHP)-thiourea

2016 ◽  
Vol 14 (38) ◽  
pp. 8952-8956 ◽  
Author(s):  
Nagaraju Molleti ◽  
Jun Yong Kang
Keyword(s):  
Critical Role ◽  
Aldol Reaction ◽  
Bronsted Acid ◽  
Brønsted Acid ◽  
Catalyst Free ◽  
Brönsted Acid

A catalyst-free phospha-aldol reaction of isatins with NHP-thiourea has been developed and the critical role of the Brønsted acid in this transformation is unveiled.

Monte Carlo Simulations to Examine the Role of Pore Structure on Ambient Air Separation in Metal–Organic Frameworks

2018 ◽  
Vol 57 (28) ◽  
pp. 9240-9253 ◽  
Author(s):  
Sean M. McIntyre ◽  
Bohan Shan ◽  
Ruitong Wang ◽  
Congwei Zhong ◽  
Jichang Liu ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Pore Structure ◽  
Metal Organic Frameworks ◽  
Ambient Air ◽  
Air Separation ◽  
Metal Organic
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