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Energies of the Adsorption of Functional Groups to Calcium Carbonate Polymorphs: The Importance of −OH and −COOH Groups

Langmuir, 2013-09, Vol.29 (35), p.11062-11073

2013

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Interactions of the Calcite {10.4} Surface with Organic Compounds: Structure and Behaviour at Mineral – Organic Interfaces

Scientific reports, 2017-08, Vol.7 (1), p.7592-11, Article 7592

2017

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Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values

Journal of chemical theory and computation, 2011-07, Vol.7 (7), p.2284-2295

2011

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A pH-Resolved View of the Low Salinity Effect in Sandstone Reservoirs

Energy & fuels, 2016-07, Vol.30 (7), p.5346-5354

2016

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Adsorption of Ethanol and Water on Calcite: Dependence on Surface Geometry and Effect on Surface Behavior

Langmuir, 2015-04, Vol.31 (13), p.3847-3853

2015

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Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

Journal of the American Chemical Society, 2003-04, Vol.125 (17), p.5025-5039

2003

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Graphical analysis of pH-dependent properties of proteins predicted using PROPKA

BMC structural biology, 2011-01, Vol.11 (1), p.6-6, Article 6

2011

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Electrostatic Basis for Enzyme Catalysis

Chemical reviews, 2006-08, Vol.106 (8), p.3210-3235

2006

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Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis

Chemical reviews, 2006-05, Vol.106 (5), p.1737-1756

2006

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Protein electrostatics and pKa blind predictions; contribution from empirical predictions of internal ionizable residues

Proteins, structure, function, and bioinformatics, 2011-12, Vol.79 (12), p.3333-3345

Olsson, Mats H. M.

2011

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Simulation of Tunneling in Enzyme Catalysis by Combining a Biased Propagation Approach and the Quantum Classical Path Method: Application to Lipoxygenase

The journal of physical chemistry. B, 2008-05, Vol.112 (19), p.5950-5954

2008

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Predicting the pKa and stability of organic acids and bases at an oil-water interface

Langmuir, 2014-06, Vol.30 (22), p.6437-6445

2014

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Monte Carlo Simulations of Proton Pumps: On the Working Principles of the Biological Valve That Controls Proton Pumping in Cytochrome C Oxidase

Proceedings of the National Academy of Sciences - PNAS, 2006-04, Vol.103 (17), p.6500-6505

2006

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PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pK a Predictions

Journal of chemical theory and computation, 2011-02, Vol.7 (2), p.525-537

2011

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A New Paradigm for Electrostatic Catalysis of Radical Reactions in Vitamin B₁₂ Enzymes

Proceedings of the National Academy of Sciences - PNAS, 2007-06, Vol.104 (23), p.9661-9666

2007

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Simulations of the Large Kinetic Isotope Effect and the Temperature Dependence of the Hydrogen Atom Transfer in Lipoxygenase

Journal of the American Chemical Society, 2004-03, Vol.126 (9), p.2820-2828

2004

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Predicting the pK a and Stability of Organic Acids and Bases at an Oil–Water Interface

Langmuir, 2014-06, Vol.30 (22), p.6437-6445

2014

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A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment

Journal of physical chemistry. C, 2017-11, Vol.121 (43), p.24025-24035

2017

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Relation between the Structure and Spectroscopic Properties of Blue Copper Proteins

Journal of the American Chemical Society, 1998-12, Vol.120 (50), p.13156-13166

1998

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The influence of axial ligands on the reduction potential of blue copper proteins

Journal of biological inorganic chemistry, 1999-10, Vol.4 (5), p.654-663

1999

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Inner-Sphere Reorganization Energy of Iron−Sulfur Clusters Studied with Theoretical Methods

Inorganic chemistry, 2001-05, Vol.40 (11), p.2509-2519

2001

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Geometry, Reduction Potential, and Reorganization Energy of the Binuclear CuA Site, Studied by Density Functional Theory

Journal of the American Chemical Society, 2001-08, Vol.123 (32), p.7866-7876

2001

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Publisher Correction: Interactions of the Calcite {10.4} Surface with Organic Compounds: Structure and Behaviour at Mineral – Organic Interfaces

Scientific reports, 2018-07, Vol.8 (1), p.10689-1, Article 10689

2018

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Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems

Philosophical transactions of the Royal Society of London. Series B. Biological sciences, 2006-08, Vol.361 (1472), p.1417-1432

2006

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Quantum chemical calculations of the reorganization energy of blue‐copper proteins

Protein science, 1998-12, Vol.7 (12), p.2659-2668

1998

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Energies of the Adsorption of Functional Groups to Calcium Carbonate Polymorphs: The Importance of −OH and −COOH Groups

Interactions of the Calcite {10.4} Surface with Organic Compounds: Structure and Behaviour at Mineral – Organic Interfaces

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values

A pH-Resolved View of the Low Salinity Effect in Sandstone Reservoirs

Adsorption of Ethanol and Water on Calcite: Dependence on Surface Geometry and Effect on Surface Behavior

Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

Graphical analysis of pH-dependent properties of proteins predicted using PROPKA

Electrostatic Basis for Enzyme Catalysis

Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis

Protein electrostatics and pKa blind predictions; contribution from empirical predictions of internal ionizable residues

Simulation of Tunneling in Enzyme Catalysis by Combining a Biased Propagation Approach and the Quantum Classical Path Method: Application to Lipoxygenase

Predicting the pKa and stability of organic acids and bases at an oil-water interface

Monte Carlo Simulations of Proton Pumps: On the Working Principles of the Biological Valve That Controls Proton Pumping in Cytochrome C Oxidase

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pK a Predictions

A New Paradigm for Electrostatic Catalysis of Radical Reactions in Vitamin B₁₂ Enzymes

Simulations of the Large Kinetic Isotope Effect and the Temperature Dependence of the Hydrogen Atom Transfer in Lipoxygenase

Predicting the pK a and Stability of Organic Acids and Bases at an Oil–Water Interface

A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment

Relation between the Structure and Spectroscopic Properties of Blue Copper Proteins

The influence of axial ligands on the reduction potential of blue copper proteins

Inner-Sphere Reorganization Energy of Iron−Sulfur Clusters Studied with Theoretical Methods

Geometry, Reduction Potential, and Reorganization Energy of the Binuclear CuA Site, Studied by Density Functional Theory

Publisher Correction: Interactions of the Calcite {10.4} Surface with Organic Compounds: Structure and Behaviour at Mineral – Organic Interfaces

Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems

Quantum chemical calculations of the reorganization energy of blue‐copper proteins

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