Spectral signatures of proton delocalization in H+(H2O)n=1−4 ions

2018 ◽  
Vol 212 ◽  
pp. 443-466 ◽  
Author(s):  
Laura C. Dzugan ◽  
Ryan J. DiRisio ◽  
Lindsey R. Madison ◽  
Anne B. McCoy
Keyword(s):  
Monte Carlo ◽  
Perturbation Theory ◽  
Harmonic Analysis ◽  
Water Clusters ◽  
Diffusion Monte Carlo ◽  
Spectral Signatures ◽  
And Diffusion

Vibrational couplings in protonated water clusters are described by harmonic analysis, vibrational perturbation theory (VPT2) and diffusion Monte Carlo (DMC) approaches.

Ab initio and diffusion Monte Carlo study of uracil–water, thymine–water, cytosine–water, and cytosine–(water)2

2000 ◽  
Vol 2 (6) ◽  
pp. 1281-1290 ◽  
Author(s):  
Tanja van Mourik ◽  
David M. Benoit ◽  
Sarah L. Price ◽  
David C. Clary
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Monte Carlo Study ◽  
Diffusion Monte Carlo ◽  
And Diffusion

scholarly journals Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo

2019 ◽  
Vol 1 ◽  
pp. 100002 ◽  
Author(s):  
Anthony Scemama ◽  
Michel Caffarel ◽  
Anouar Benali ◽  
Denis Jacquemin ◽  
Pierre-François Loos
Keyword(s):  
Monte Carlo ◽  
Configuration Interaction ◽  
Diffusion Monte Carlo ◽  
Excitation Energies ◽  
And Diffusion

Diffusion Monte Carlo simulations of methanol–water clusters

1999 ◽  
Vol 301 (3-4) ◽  
pp. 275-280 ◽  
Author(s):  
Jaime L Iosue ◽  
David M Benoit ◽  
David C Clary
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Water Clusters ◽  
Diffusion Monte Carlo

Ionic dopants in He droplets: cluster energies from a variational and diffusion Monte Carlo approach

2007 ◽  
Vol 76 (3) ◽  
pp. C104-C110 ◽  
Author(s):  
E Bodo ◽  
E Coccia ◽  
D López-Durán ◽  
F A Gianturco
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Approach ◽  
And Diffusion
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