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Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data

International journal of quantum chemistry, 2016-11, Vol.116 (22), p.1731-1746

2016

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Comparative Study of Hard- and Soft-Modeling Algorithms for Kinetic Data Processing

International journal of chemical kinetics, 2016-08, Vol.48 (8), p.449-463

2016

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The development of an automated and GMP compliant FASTlab™ Synthesis of [18F]GE-180; a radiotracer for imaging translocator protein (TSPO)

Journal of labelled compounds & radiopharmaceuticals, 2014-01, Vol.57 (1), p.42-48

2014

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Kinetic Analysis of Ethyl Iodide Pyrolysis Based on Shock Tube Measurements

International journal of chemical kinetics, 2014-06, Vol.46 (6), p.295-304

2014

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Multi-Species Multi-Channel (MSMC): An Ab Initio-based Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems

International journal of chemical kinetics, 2015-09, Vol.47 (9), p.564-575

2015

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A Multivariate Curve Resolution Approach to the Study of the Degradation Kinetics of Valsartan under Photolytic and Acid Conditions

International journal of chemical kinetics, 2013-11, Vol.45 (11), p.734-743

2013

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Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1102-1114

2015

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Periodic trends in constants of triatomic molecules

International journal of quantum chemistry, 2016-07, Vol.116 (14), p.1071-1083

2016

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Rate-Reactivity Model: A New Theoretical Basis for Systematic Kinetic Characterization of Heterogeneous Catalysts

International journal of chemical kinetics, 2016-06, Vol.48 (6), p.304-317

2016

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A LFER Kinetic Study of The Reaction of 5-Substituted Orotic Acids with Diazodiphenylmethane

International journal of chemical kinetics, 2016-07, Vol.48 (7), p.367-378

2016

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Thermal Decomposition Reaction of Ferrocene in the Presence of Oxalic Acid

International journal of chemical kinetics, 2017-05, Vol.49 (5), p.319-332

2017

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Oxidation of Ru(III)-Bound Thiocyanate with Peroxomonosulfate: Kinetic and Mechanistic Studies

International journal of chemical kinetics, 2016-03, Vol.48 (3), p.117-123

2016

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Harnessing the Combined Power of Theoretical and Experimental Data through Multiscale Informatics

International journal of chemical kinetics, 2016-04, Vol.48 (4), p.212-235

Burke, Michael P.

2016

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Experimental Investigation on Upgrading of Lignin-Derived Bio-Oils: Kinetic Analysis of Anisole Conversion on Sulfided CoMo/Al2O3 Catalyst

International journal of chemical kinetics, 2016-11, Vol.48 (11), p.702-713

2016

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Ultraviolet–Visible Kinetic Study of the Uncatalyzed Bromate Oscillator with Phenol by Multivariate Curve Resolution

International journal of chemical kinetics, 2017-07, Vol.49 (7), p.522-533

2017

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Kinetics of Condensation Reactions between Ethanolamine (Amino-Alcohol) and Dicarboxylic Acids at 413 K

International journal of chemical kinetics, 2014-02, Vol.46 (2), p.138-142

2014

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Reactions of Aryl Benzoates with Potassium Aryloxides: Solvent Effects on Reaction Pathway and Kinetics

International journal of chemical kinetics, 2015-05, Vol.47 (5), p.302-314

Khalfina, Irina A.

2015

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Evaluation of Combustion Mechanisms Using Global Uncertainty and Sensitivity Analyses: A Case Study for Low-Temperature Dimethyl Ether Oxidation

International journal of chemical kinetics, 2014-11, Vol.46 (11), p.662-682

2014

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Equivalency of Kinetic Schemes: Causes and an Analysis of Some Model Fitting Algorithms

International journal of chemical kinetics, 2017-07, Vol.49 (7), p.494-505

2017

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Gas-phase water activation by Th atom: Reaction mechanisms and topological analysis

International journal of quantum chemistry, 2014-06, Vol.114 (12), p.760-768

2014

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Quantum chemistry aspects of the solvent effects on the ene reaction of 1-Phenyl-1,3,4-triazolin-2,5-dione and 2-methyl-2-butene

International journal of quantum chemistry, 2014-05, Vol.114 (10), p.666-674

2014

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Optimal cloud use of quartic force fields: The first purely commercial cloud computing based study for rovibrational analysis of SiCH

International journal of quantum chemistry, 2015-12, Vol.115 (23), p.1650-1657

2015

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A computational study of ion speciation in mixtures of protic ionic liquids with various molecular solvents: Insight into the solvent polarity and anion basicity

International journal of quantum chemistry, 2017-02, Vol.117 (3), p.170-179

2017

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NMR characterization of dilauroyl phosphatidylcholine in adsorbed monolayers at fluid interfaces studied by multiscale computations

International journal of quantum chemistry, 2016-10, Vol.116 (19), p.1419-1426

2016

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Reactivity Tracers of the Hydrolysis of Fe(II)-Bis(salicylidene) Complexes: Initial-Transition States Analysis and Enhanced Impact of Tensides on the Kinetic Trends

International journal of chemical kinetics, 2016-02, Vol.48 (2), p.61-71

Ebaid Nassr, Lobna Abdel-Mohsen

2016

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Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data

Comparative Study of Hard- and Soft-Modeling Algorithms for Kinetic Data Processing

The development of an automated and GMP compliant FASTlab™ Synthesis of [18F]GE-180; a radiotracer for imaging translocator protein (TSPO)

Kinetic Analysis of Ethyl Iodide Pyrolysis Based on Shock Tube Measurements

Multi-Species Multi-Channel (MSMC): An Ab Initio-based Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems

A Multivariate Curve Resolution Approach to the Study of the Degradation Kinetics of Valsartan under Photolytic and Acid Conditions

Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives

Periodic trends in constants of triatomic molecules

Rate-Reactivity Model: A New Theoretical Basis for Systematic Kinetic Characterization of Heterogeneous Catalysts

A LFER Kinetic Study of The Reaction of 5-Substituted Orotic Acids with Diazodiphenylmethane

Thermal Decomposition Reaction of Ferrocene in the Presence of Oxalic Acid

Oxidation of Ru(III)-Bound Thiocyanate with Peroxomonosulfate: Kinetic and Mechanistic Studies

Harnessing the Combined Power of Theoretical and Experimental Data through Multiscale Informatics

Experimental Investigation on Upgrading of Lignin-Derived Bio-Oils: Kinetic Analysis of Anisole Conversion on Sulfided CoMo/Al2O3 Catalyst

Ultraviolet–Visible Kinetic Study of the Uncatalyzed Bromate Oscillator with Phenol by Multivariate Curve Resolution

Kinetics of Condensation Reactions between Ethanolamine (Amino-Alcohol) and Dicarboxylic Acids at 413 K

Reactions of Aryl Benzoates with Potassium Aryloxides: Solvent Effects on Reaction Pathway and Kinetics

Evaluation of Combustion Mechanisms Using Global Uncertainty and Sensitivity Analyses: A Case Study for Low-Temperature Dimethyl Ether Oxidation

Equivalency of Kinetic Schemes: Causes and an Analysis of Some Model Fitting Algorithms

Gas-phase water activation by Th atom: Reaction mechanisms and topological analysis

Quantum chemistry aspects of the solvent effects on the ene reaction of 1-Phenyl-1,3,4-triazolin-2,5-dione and 2-methyl-2-butene

Optimal cloud use of quartic force fields: The first purely commercial cloud computing based study for rovibrational analysis of SiCH

A computational study of ion speciation in mixtures of protic ionic liquids with various molecular solvents: Insight into the solvent polarity and anion basicity

NMR characterization of dilauroyl phosphatidylcholine in adsorbed monolayers at fluid interfaces studied by multiscale computations

Reactivity Tracers of the Hydrolysis of Fe(II)-Bis(salicylidene) Complexes: Initial-Transition States Analysis and Enhanced Impact of Tensides on the Kinetic Trends

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