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Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study

Journal of computational chemistry, 2008-11, Vol.29 (14), p.2330-2334

2008

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Beryllium(II): The Strongest Structure-Forming Ion in Water? A QMCF MD Simulation Study

The journal of physical chemistry. B, 2009-07, Vol.113 (27), p.9289-9295

2009

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Structural and Dynamic Aspects of Hydration of HAsO4 −2: An ab initio QMCF MD Simulation

The journal of physical chemistry. B, 2010-03, Vol.114 (11), p.3921-3926

2010

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A Quantum Mechanical Charge Field Molecular Dynamics Study of Fe2+ and Fe3+ Ions in Aqueous Solutions

Inorganic chemistry, 2010-06, Vol.49 (11), p.5101-5106

2010

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On the structure and dynamics of the hydrated sulfite ion in aqueous solution--an ab initio QMCF MD simulation and large angle X-ray scattering study

Dalton transactions : an international journal of inorganic chemistry, 2012-05, Vol.41 (17), p.5209-5216

2012

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A quantum mechanical charge field molecular dynamics study of Fe(2+) and Fe(3+) ions in aqueous solutions

Inorganic chemistry, 2010-06, Vol.49 (11), p.5101-5106

2010

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Hydration of Mg2+ and its influence on the water hydrogen bonding network via ab initio QMCF MD

Chemical physics letters, 2012-05, Vol.536, p.39-44

2012

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Structure and Dynamics of the U4+ Ion in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study

Inorganic chemistry, 2009-05, Vol.48 (9), p.3993-4002

2009

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Revisiting the Hydration of Pb(II): A QMCF MD Approach

The journal of physical chemistry. B, 2009-10, Vol.113 (39), p.13007-13013

2009

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Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties

Journal of computational chemistry, 2010-01, Vol.31 (2), p.249-257

2010

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Structure and dynamics of the UO2+ ion in aqueous solution: an ab initio QMCF-MD study

Physical chemistry chemical physics : PCCP, 2010-10, Vol.12 (37), p.11736-11743

2010

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The Hydration Structure of Sn(II): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Study

The journal of physical chemistry. B, 2009-04, Vol.113 (13), p.4372-4378

2009

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Structure and Dynamics of Solvated Sn(II) in Aqueous Solution: An ab Initio QM/MM MD Approach

Journal of the American Chemical Society, 2005-10, Vol.127 (41), p.14231-14238

2005

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Structure and Dynamics of the Chromate Ion in Aqueous Solution. An ab Initio QMCF-MD Simulation

Inorganic chemistry, 2010-09, Vol.49 (17), p.7964-7968

2010

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Temperature dependence of structure and dynamics of the hydrated Ca²⁺ ion according to ab initio quantum mechanical charge field and classical molecular dynamics

Journal of computational chemistry, 2010-04, Vol.31 (6), p.1195-1200

2010

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Structure and dynamics of the UO+2 ion in aqueous solution: an ab initio QMCF-MD study

Physical chemistry chemical physics : PCCP, 2010, Vol.12 (37), p.11736-11743

2010

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Carbon dioxide in aqueous environment-A quantum mechanical charge field molecular dynamics study

International journal of quantum chemistry, 2011-06, Vol.111 (7-8), p.1370-1378

2011

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Structural and dynamic aspects of hydration of HAsO4(-2): an ab initio QMCF MD simulation

The journal of physical chemistry. B, 2010-03, Vol.114 (11), p.3921-3926

2010

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Capabilities of chemical simulation methods in the elucidation of structure and dynamics of solutions

Pure and applied chemistry, 2008-06, Vol.80 (6), p.1195-1210

2008

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Hydrolytic conversion of AsO−34 to HAsO−24: a QMCF MD study

Physical chemistry chemical physics : PCCP, 2010-06, Vol.12 (23), p.6244-6246

2010

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Structure and Dynamics of Composite Anions in Aqueous Solution

AIP conference proceedings, 2007, Vol.963, p.921-923

2007

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Quantum mechanical simulation studies of molecular vibrations and dynamics of oxo-anions in water

Chemical physics, 2008-05, Vol.346 (1), p.182-185

2008

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Structure and dynamics of hydrated Ag + : An ab initio quantum mechanical/charge field simulation

Chemical physics letters, 2010-11, Vol.500 (4), p.251-255

2010

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Hydrolysis of As(III): A femtosecond process

Chemical physics letters, 2009-04, Vol.473 (1), p.176-178

2009

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On the structure and dynamics of the hydrated sulfite ion in aqueous solution an ab initio QMCF MD simulation and large angle X-ray scattering studyElectronic supplementary information (ESI) available: Additional information as noted in the text and a complete ref. 16. See DOI: 10.1039/c2dt12467j

2012-04

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Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study

Beryllium(II): The Strongest Structure-Forming Ion in Water? A QMCF MD Simulation Study

Structural and Dynamic Aspects of Hydration of HAsO4 −2: An ab initio QMCF MD Simulation

A Quantum Mechanical Charge Field Molecular Dynamics Study of Fe2+ and Fe3+ Ions in Aqueous Solutions

On the structure and dynamics of the hydrated sulfite ion in aqueous solution--an ab initio QMCF MD simulation and large angle X-ray scattering study

A quantum mechanical charge field molecular dynamics study of Fe(2+) and Fe(3+) ions in aqueous solutions

Hydration of Mg2+ and its influence on the water hydrogen bonding network via ab initio QMCF MD

Structure and Dynamics of the U4+ Ion in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study

Revisiting the Hydration of Pb(II): A QMCF MD Approach

Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties

Structure and dynamics of the UO2+ ion in aqueous solution: an ab initio QMCF-MD study

The Hydration Structure of Sn(II): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Study

Structure and Dynamics of Solvated Sn(II) in Aqueous Solution: An ab Initio QM/MM MD Approach

Structure and Dynamics of the Chromate Ion in Aqueous Solution. An ab Initio QMCF-MD Simulation

Temperature dependence of structure and dynamics of the hydrated Ca²⁺ ion according to ab initio quantum mechanical charge field and classical molecular dynamics

Structure and dynamics of the UO+2 ion in aqueous solution: an ab initio QMCF-MD study

Carbon dioxide in aqueous environment-A quantum mechanical charge field molecular dynamics study

Structural and dynamic aspects of hydration of HAsO4(-2): an ab initio QMCF MD simulation

Capabilities of chemical simulation methods in the elucidation of structure and dynamics of solutions

Hydrolytic conversion of AsO−34 to HAsO−24: a QMCF MD study

Structure and Dynamics of Composite Anions in Aqueous Solution

Quantum mechanical simulation studies of molecular vibrations and dynamics of oxo-anions in water

Structure and dynamics of hydrated Ag + : An ab initio quantum mechanical/charge field simulation

Hydrolysis of As(III): A femtosecond process

On the structure and dynamics of the hydrated sulfite ion in aqueous solution an ab initio QMCF MD simulation and large angle X-ray scattering studyElectronic supplementary information (ESI) available: Additional information as noted in the text and a complete ref. 16. See DOI: 10.1039/c2dt12467j

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