Comparison of the water perturbations induced by two small organic solutes: ab initio calculations and molecular dynamics simulation

Rosima Noto; Vincenzo Martorana; Antonio Emanuele; Sandro L. Fornili

doi:10.1039/ft9959103803

Comparison of the water perturbations induced by two small organic solutes: ab initio calculations and molecular dynamics simulation

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9959103803 ◽

1995 ◽

Vol 91 (21) ◽

pp. 3803 ◽

Cited By ~ 36

Author(s):

Rosima Noto ◽

Vincenzo Martorana ◽

Antonio Emanuele ◽

Sandro L. Fornili

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio Calculations ◽

Ab Initio ◽

Dynamics Simulation ◽

Organic Solutes

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Computational evaluation of the stability of 2′-O-methyl-RNA/RNA duplexes incorporating 3-deazaguanine derivatives by ab initio calculations and a molecular dynamics simulation

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.12.012 ◽

2009 ◽

Vol 899 (1-3) ◽

pp. 54-60 ◽

Cited By ~ 3

Author(s):

Takeshi Sasami ◽

Ryuya Tawarada ◽

Akihiro Ohkubo ◽

Mitsuo Sekine ◽

Kohji Seio

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio Calculations ◽

Ab Initio ◽

Dynamics Simulation ◽

Computational Evaluation ◽

Rna Duplexes ◽

The Stability

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Ab initio calculations and molecular dynamics simulation of H2 adsorption on CN3Be3+ cluster

Structural Chemistry ◽

10.1007/s11224-020-01532-w ◽

2020 ◽

Vol 31 (5) ◽

pp. 1757-1763

Author(s):

Mohammad Solimannejad ◽

Ravinder Konda ◽

Rezvan Rahimi ◽

Ajay Chaudhari

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio Calculations ◽

Ab Initio ◽

Dynamics Simulation ◽

H2 Adsorption

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Ab Initio Molecular Dynamics Simulation of the Amorphous Structure of Ca-Mg-Cu and Ca-Mg-Zn Alloys (Preprint)

10.21236/ada566094 ◽

2012 ◽

Author(s):

O. N. Senkov ◽

Y. Q. Cheng

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Amorphous Structure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Zn Alloys

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Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.035 ◽

2005 ◽

Vol 410 (1-3) ◽

pp. 54-58 ◽

Cited By ~ 12

Author(s):

Aiko Hayashi ◽

Motoyuki Shiga ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Path Integral ◽

Simulation Study ◽

Dynamics Simulation ◽

Dihydrogen Bond

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Metastable phase formation in an immiscible Cu-Ta system studied by ion-beam mixing, ab initio calculation, and molecular dynamics simulation

Acta Materialia ◽

10.1016/s1359-6454(03)00213-1 ◽

2003 ◽

Vol 51 (13) ◽

pp. 3885-3893 ◽

Cited By ~ 17

Author(s):

H.R. Gong ◽

L.T. Kong ◽

W.S. Lai ◽

B.X. Liu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Phase Formation ◽

Ab Initio Calculation ◽

Metastable Phase ◽

Ion Beam ◽

Dynamics Simulation ◽

Ion Beam Mixing ◽

Metastable Phase Formation

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Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite

Chemical Geology ◽

10.1016/j.chemgeo.2019.119460 ◽

2020 ◽

Vol 534 ◽

pp. 119460

Author(s):

Sebastien N. Kerisit ◽

Micah P. Prange

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride−Hydrogen Fluoride Mixture

The Journal of Physical Chemistry B ◽

10.1021/jp801323g ◽

2008 ◽

Vol 112 (25) ◽

pp. 7566-7573 ◽

Cited By ~ 21

Author(s):

B. L. Bhargava ◽

S. Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab-initio molecular dynamics simulation on nano-system under external pressure

Science in China Series A Mathematics ◽

10.1360/04za0008 ◽

2004 ◽

Vol 47 (7) ◽

pp. 92 ◽

Cited By ~ 1

Author(s):

Min JI

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

External Pressure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water

Computational Materials Science ◽

10.1016/j.commatsci.2018.03.025 ◽

2018 ◽

Vol 149 ◽

pp. 143-152

Author(s):

Haitao Wang ◽

En-Hou Han

Keyword(s):

Molecular Dynamics ◽

Stainless Steel ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Reaction Behavior ◽

High Temperature Water ◽

Temperature Water

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H/D Isotope Effect on The Lithium Bonded Cluster by ab initio Path Integral Molecular Dynamics Simulation

Recent Progress in Computational Sciences and Engineering (2 vols) ◽

10.1201/b12066-81 ◽

2006 ◽

pp. 1098-1101

Author(s):

A Hayashi ◽

M Shiga ◽

M Tachikawaa

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Isotope Effect ◽

Path Integral ◽

Dynamics Simulation

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