Probing supercritical water with the n-π* transition of acetone: A Monte Carlo/quantum mechanics study

Tertius L. Fonseca; Kaline Coutinho; Sylvio Canuto

doi:10.1063/1.2428293

Probing supercritical water with the n-π* transition of acetone: A Monte Carlo/quantum mechanics study

The Journal of Chemical Physics ◽

10.1063/1.2428293 ◽

2007 ◽

Vol 126 (3) ◽

pp. 034508 ◽

Cited By ~ 16

Author(s):

Tertius L. Fonseca ◽

Kaline Coutinho ◽

Sylvio Canuto

Keyword(s):

Monte Carlo ◽

Quantum Mechanics ◽

Supercritical Water

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The isotropic nuclear magnetic shielding constants of acetone in supercritical water: A sequential Monte Carlo/quantum mechanics study including solute polarization

The Journal of Chemical Physics ◽

10.1063/1.2951995 ◽

2008 ◽

Vol 129 (3) ◽

pp. 034502 ◽

Cited By ~ 22

Author(s):

Tertius L. Fonseca ◽

Kaline Coutinho ◽

Sylvio Canuto

Keyword(s):

Monte Carlo ◽

Quantum Mechanics ◽

Supercritical Water ◽

Sequential Monte Carlo ◽

Magnetic Shielding ◽

Shielding Constants ◽

Solute Polarization ◽

Nuclear Magnetic

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The role of local structure on formic acid decomposition in supercritical water: A hybrid quantum mechanics/Monte Carlo study

Fluid Phase Equilibria ◽

10.1016/j.fluid.2007.04.001 ◽

2007 ◽

Vol 257 (2) ◽

pp. 238-243 ◽

Cited By ~ 10

Author(s):

Tetsuo Honma ◽

Hiroshi Inomata

Keyword(s):

Monte Carlo ◽

Quantum Mechanics ◽

Formic Acid ◽

Supercritical Water ◽

Local Structure ◽

Monte Carlo Study ◽

Acid Decomposition ◽

Formic Acid Decomposition

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Monte-carlo calculations for some problems of quantum mechanics

Physics of Atomic Nuclei ◽

10.1134/s1063778812090104 ◽

2012 ◽

Vol 75 (9) ◽

pp. 1119-1122

Author(s):

A. A. Novoselov ◽

O. V. Pavlovsky ◽

M. V. Ulybyshev

Keyword(s):

Monte Carlo ◽

Quantum Mechanics ◽

Monte Carlo Calculations

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Path-integral Monte Carlo study of particles obeying quantum mechanics and classical statistics

Physical Review A ◽

10.1103/physreva.96.043619 ◽

2017 ◽

Vol 96 (4) ◽

Cited By ~ 3

Author(s):

William G. Dawkins ◽

Alexandros Gezerlis

Keyword(s):

Monte Carlo ◽

Quantum Mechanics ◽

Path Integral ◽

Monte Carlo Study ◽

Path Integral Monte Carlo ◽

Classical Statistics

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Time-dependent yield of the hydrated electron in subcritical and supercritical water studied by ultrafast pulse radiolysis and Monte-Carlo simulation

Physical Chemistry Chemical Physics ◽

10.1039/c2cp42260c ◽

2012 ◽

Vol 14 (41) ◽

pp. 14325 ◽

Cited By ~ 28

Author(s):

Yusa Muroya ◽

Sunuchakan Sanguanmith ◽

Jintana Meesungnoen ◽

Mingzhang Lin ◽

Yu Yan ◽

...

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Supercritical Water ◽

Pulse Radiolysis ◽

Hydrated Electron ◽

Time Dependent ◽

Ultrafast Pulse

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DIADORIM: a Monte Carlo Program for liquid simulations including quantum mechanics and molecular mechanics (QM/MM) facilities: applications to liquid ethanol

Journal of the Brazilian Chemical Society ◽

10.1590/s0103-50532009000800022 ◽

2009 ◽

Vol 20 (8) ◽

pp. 1541-1548 ◽

Cited By ~ 11

Author(s):

Luiz Carlos Gomide Freitas

Keyword(s):

Monte Carlo ◽

Quantum Mechanics ◽

Molecular Mechanics ◽

Monte Carlo Program

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Hydrogen storage on silicon, carbon, and silicon carbide nanotubes: A combined quantum mechanics and grand canonical Monte Carlo simulation study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2013.11.037 ◽

2014 ◽

Vol 39 (4) ◽

pp. 1719-1731 ◽

Cited By ~ 20

Author(s):

S.J. Mahdizadeh ◽

E.K. Goharshadi

Keyword(s):

Monte Carlo Simulation ◽

Silicon Carbide ◽

Monte Carlo ◽

Quantum Mechanics ◽

Simulation Study ◽

Grand Canonical Monte Carlo ◽

Monte Carlo Simulation Study ◽

Silicon Carbide Nanotubes ◽

Silicon Carbon ◽

Grand Canonical

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A Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene

The Journal of Chemical Physics ◽

10.1063/1.481624 ◽

2000 ◽

Vol 112 (22) ◽

pp. 9874-9880 ◽

Cited By ~ 109

Author(s):

Kaline Coutinho ◽

Sylvio Canuto ◽

M. C. Zerner

Keyword(s):

Monte Carlo ◽

Quantum Mechanics ◽

Solvatochromic Shifts

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Glycyrrhiza glabra leaves extract as a green corrosion inhibitor for mild steel in 1 M hydrochloric acid solution: Experimental, molecular dynamics, Monte Carlo and quantum mechanics study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2018.01.144 ◽

2018 ◽

Vol 255 ◽

pp. 185-198 ◽

Cited By ~ 133

Author(s):

Eiman Alibakhshi ◽

Mohammad Ramezanzadeh ◽

Ghasem Bahlakeh ◽

Bahram Ramezanzadeh ◽

Mohammad Mahdavian ◽

...

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Quantum Mechanics ◽

Hydrochloric Acid ◽

Acid Solution ◽

Mild Steel ◽

Corrosion Inhibitor ◽

Hydrochloric Acid Solution ◽

Glycyrrhiza Glabra ◽

Green Corrosion Inhibitor

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Solvent effects on the spectroscopic properties of Damascone derivatives: A sequential Monte Carlo/Quantum Mechanics study

Chemical Physics Letters ◽

10.1016/j.cplett.2019.05.028 ◽

2019 ◽

Vol 730 ◽

pp. 531-537 ◽

Cited By ~ 3

Author(s):

Agnaldo Rosa de Almeida ◽

Leonardo Bruno Assis Oliveira ◽

Guilherme Colherinhas

Keyword(s):

Monte Carlo ◽

Quantum Mechanics ◽

Solvent Effects ◽

Sequential Monte Carlo ◽

Spectroscopic Properties

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