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Reproducible quantification of ethanol in gasoline via a customized mobile near-infrared spectrometer

Analytica chimica acta, 2014-05, Vol.826, p.61-68

2014

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Symmetry Breaking and Hydration Structure of Carbonate and Nitrate in Aqueous Solutions: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics

The journal of physical chemistry. B, 2011-11, Vol.115 (43), p.12527-12536

2011

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Structural and Dynamical Properties and Vibrational Spectra of Bisulfate Ion in Water: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics

The journal of physical chemistry. B, 2010-09, Vol.114 (35), p.11561-11569

2010

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Hydration of Sodium(I) and Potassium(I) Revisited: A Comparative QM/MM and QMCF MD Simulation Study of Weakly Hydrated Ions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-03, Vol.113 (9), p.1827-1834

2009

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The Stability of Bisulfite and Sulfonate Ions in Aqueous Solution Characterized by Hydration Structure and Dynamics

The journal of physical chemistry. B, 2012-09, Vol.116 (37), p.11498-11507

2012

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Selective adsorption and chiral amplification of amino acids in vermiculite clay-implications for the origin of biochirality

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (3), p.831-838

2011

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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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Structure and ultrafast dynamics of liquid water: a quantum mechanics/molecular mechanics molecular dynamics simulations study

The Journal of chemical physics, 2005-05, Vol.122 (17), p.174506-174506

2005

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Characterization of structure and dynamics of an aqueous scandium(iii) ion by an extended ab initio QM/MM molecular dynamics simulation

Dalton transactions : an international journal of inorganic chemistry, 2012-10, Vol.41 (38), p.11889-11897

2012

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A QMCF-MD Investigation of the Structure and Dynamics of Ce4+ in Aqueous Solution

Inorganic chemistry, 2012-06, Vol.51 (12), p.6746-6752

2012

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Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (16), p.7368-7376

2014

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How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article)

Pure and applied chemistry, 2006-03, Vol.78 (3), p.525-539

2006

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The First Steps of Chemical Evolution towards the Origin of Life

Chemistry & biodiversity, 2007-12, Vol.4 (12), p.2674-2702

2007

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Structure and Dynamics of Sulfate Ion in Aqueous SolutionAn ab initio QMCF MD Simulation and Large Angle X-ray Scattering Study

The journal of physical chemistry. B, 2007-04, Vol.111 (16), p.4150-4155

2007

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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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Catalytic effects of histidine enantiomers and glycine on the formation of dileucine and dimethionine in the salt-induced peptide formation reaction

Amino acids, 2010-01, Vol.38 (1), p.287-294

2010

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Born−Oppenheimer ab Initio QM/MM Dynamics Simulations of Na+ and K+ in Water: From Structure Making to Structure Breaking Effects

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-12, Vol.102 (50), p.10340-10347

1998

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The catalytic effect of l- and d-histidine on alanine and lysine peptide formation

Journal of inorganic biochemistry, 2008-12, Vol.102 (12), p.2097-2102

2008

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Sulfur Dioxide in Water: Structure and Dynamics Studied by an Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation

Inorganic chemistry, 2011-04, Vol.50 (8), p.3379-3386

2011

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Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study

Journal of computational chemistry, 2011-04, Vol.32 (5), p.886-892

2011

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Quantification and cytotoxicity of degradation products (chloropropanols) in sucralose containing e-liquids with propylene glycol and glycerol as base

Toxicology and applied pharmacology, 2021-11, Vol.430, p.115727, Article 115727

2021

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Structure-breaking effects of solvated Rb(I) in dilute aqueous solution-An ab initio QM/MM MD approach

Journal of computational chemistry, 2005-07, Vol.26 (9), p.949-956

2005

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Is the Hexacyanoferrate(II) Anion Stable in Aqueous Solution? A Combined Theoretical and Experimental Study

Inorganic chemistry, 2015-11, Vol.54 (21), p.10335-10341

2015

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Amino acids on the rampant primordial Earth: electric discharges and the hot salty ocean

Molecular diversity, 2006-02, Vol.10 (1), p.3-7

2006

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Arginine in the salt-induced peptide formation reaction: enantioselectivity facilitated by glycine, l- and d-histidine

Amino acids, 2010-07, Vol.39 (2), p.579-585

2010

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Reproducible quantification of ethanol in gasoline via a customized mobile near-infrared spectrometer

Symmetry Breaking and Hydration Structure of Carbonate and Nitrate in Aqueous Solutions: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics

Structural and Dynamical Properties and Vibrational Spectra of Bisulfate Ion in Water: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics

Hydration of Sodium(I) and Potassium(I) Revisited: A Comparative QM/MM and QMCF MD Simulation Study of Weakly Hydrated Ions

The Stability of Bisulfite and Sulfonate Ions in Aqueous Solution Characterized by Hydration Structure and Dynamics

Selective adsorption and chiral amplification of amino acids in vermiculite clay-implications for the origin of biochirality

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

Structure and ultrafast dynamics of liquid water: a quantum mechanics/molecular mechanics molecular dynamics simulations study

Characterization of structure and dynamics of an aqueous scandium(iii) ion by an extended ab initio QM/MM molecular dynamics simulation

A QMCF-MD Investigation of the Structure and Dynamics of Ce4+ in Aqueous Solution

Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation

How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article)

The First Steps of Chemical Evolution towards the Origin of Life

Structure and Dynamics of Sulfate Ion in Aqueous SolutionAn ab initio QMCF MD Simulation and Large Angle X-ray Scattering Study

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

Catalytic effects of histidine enantiomers and glycine on the formation of dileucine and dimethionine in the salt-induced peptide formation reaction

Born−Oppenheimer ab Initio QM/MM Dynamics Simulations of Na+ and K+ in Water: From Structure Making to Structure Breaking Effects

The catalytic effect of l- and d-histidine on alanine and lysine peptide formation

Sulfur Dioxide in Water: Structure and Dynamics Studied by an Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study

Quantification and cytotoxicity of degradation products (chloropropanols) in sucralose containing e-liquids with propylene glycol and glycerol as base

Structure-breaking effects of solvated Rb(I) in dilute aqueous solution-An ab initio QM/MM MD approach

Is the Hexacyanoferrate(II) Anion Stable in Aqueous Solution? A Combined Theoretical and Experimental Study

Amino acids on the rampant primordial Earth: electric discharges and the hot salty ocean

Arginine in the salt-induced peptide formation reaction: enantioselectivity facilitated by glycine, l- and d-histidine

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