Stability of hydrolytic arsenic species in aqueous solutions: As3+vs. As5+

Giuseppe Cassone; Donatella Chillé; Claudia Foti; Ottavia Giuffré; Rosina Celeste Ponterio; Jiri Sponer; Franz Saija

doi:10.1039/c8cp04320e

Stability of hydrolytic arsenic species in aqueous solutions: As3+vs. As5+

Physical Chemistry Chemical Physics ◽

10.1039/c8cp04320e ◽

2018 ◽

Vol 20 (36) ◽

pp. 23272-23280 ◽

Cited By ~ 15

Author(s):

Giuseppe Cassone ◽

Donatella Chillé ◽

Claudia Foti ◽

Ottavia Giuffré ◽

Rosina Celeste Ponterio ◽

...

Keyword(s):

Molecular Dynamics ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Natural Waters ◽

Arsenic Species ◽

Biologically Relevant ◽

Dynamics Simulations

By combining ab initio molecular dynamics simulations and experiments, the stable hydrolytic species formed by As3+ and As5+ have been identified both in natural waters and in biologically relevant systems.

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Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp510759r ◽

2015 ◽

Vol 119 (2) ◽

pp. 290-298 ◽

Cited By ~ 7

Author(s):

Pauline Delcroix ◽

Marco Pagliai ◽

Gianni Cardini ◽

Didier Bégué ◽

Benjamin Hanoune

Keyword(s):

Molecular Dynamics ◽

Quantum Chemistry ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Spectroscopic Properties ◽

Ab Initio Molecular Dynamics ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations

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Ab initio Molecular Dynamics Simulations of Biologically Relevant Systems

ChemInform ◽

10.1002/chin.200713275 ◽

2007 ◽

Vol 38 (13) ◽

Author(s):

Alessandra Magistrato ◽

Paolo Carloni

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Biologically Relevant ◽

Dynamics Simulations

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Establishment of the Potential of Zero Charge of Metals in Aqueous Solutions: Different Faces of Water Revealed by Ab Initio Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c11089 ◽

2021 ◽

Vol 125 (7) ◽

pp. 3972-3979

Author(s):

Peng Li ◽

Jun Huang ◽

Youcheng Hu ◽

Shengli Chen

Keyword(s):

Molecular Dynamics ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Potential Of Zero Charge ◽

Zero Charge ◽

Dynamics Simulations

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Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations

ChemPhysChem ◽

10.1002/cphc.201500040 ◽

2015 ◽

Vol 16 (11) ◽

pp. 2348-2356 ◽

Cited By ~ 4

Author(s):

Jing Zhao ◽

Mei Wang ◽

Aiyun Fu ◽

Hongfang Yang ◽

Yuxiang Bu

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Hydrated Electron ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating pKa Values from Metadynamics Sampling

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b05211 ◽

2015 ◽

Vol 119 (37) ◽

pp. 12249-12255 ◽

Cited By ~ 15

Author(s):

Anil Kumar Tummanapelli ◽

Sukumaran Vasudevan

Keyword(s):

Molecular Dynamics ◽

Amino Acids ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Pka Values ◽

Dynamics Simulations

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Ab Initio Molecular Dynamics Simulations of Biologically Relevant Systems

Handbook of Materials Modeling ◽

10.1007/1-4020-3286-2_14 ◽

2005 ◽

pp. 259-274

Author(s):

Alessandra Magistrate ◽

Paolo Carloni

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Biologically Relevant ◽

Dynamics Simulations

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Ab Initio Molecular Dynamics Simulations of Biologically Relevant Systems

Handbook of Materials Modeling ◽

10.1007/978-1-4020-3286-8_14 ◽

2005 ◽

pp. 259-274

Author(s):

Alessandra Magistrate ◽

Paolo Carloni

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Biologically Relevant ◽

Dynamics Simulations

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Hydration structure of As–III aqueous solutions from ab initio molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114056 ◽

2020 ◽

Vol 318 ◽

pp. 114056

Author(s):

Sangkha Borah ◽

P. Padma Kumar

Keyword(s):

Molecular Dynamics ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Hydration Structure ◽

Dynamics Simulations

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Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b06293 ◽

2015 ◽

Vol 119 (38) ◽

pp. 9785-9793 ◽

Cited By ~ 3

Author(s):

Pauline Delcroix ◽

Marco Pagliai ◽

Gianni Cardini ◽

Didier Bégué ◽

Benjamin Hanoune

Keyword(s):

Molecular Dynamics ◽

Raman Spectrum ◽

Quantum Chemistry ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations

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Complexation of Zr and Hf monomers in supercritical aqueous solutions: Insights from ab initio molecular dynamics simulations

Chemical Geology ◽

10.1016/j.chemgeo.2014.10.012 ◽

2015 ◽

Vol 418 ◽

pp. 30-39 ◽

Cited By ~ 12

Author(s):

Sandro Jahn ◽

Julien Dubrail ◽

Max Wilke

Keyword(s):

Molecular Dynamics ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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