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Ascorbic acid: The chemistry underlying its antioxidant properties

Free radical biology & medicine, 2020-11, Vol.159, p.37-43

2020

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Charge Migration in HCCI Cations Probed by Strong Field Ionization: Time-Dependent Configuration Interaction and Vibrational Wavepacket Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-07, Vol.127 (29), p.6040-6050

Schlegel, H. Bernhard

2023

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Geometry optimization

Wiley interdisciplinary reviews. Computational molecular science, 2011-09, Vol.1 (5), p.790-809

Schlegel, H. Bernhard

2011

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Density Functional Theory Calculation of pKa's of Thiols in Aqueous Solution Using Explicit Water Molecules and the Polarizable Continuum Model

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-07, Vol.120 (28), p.5726-5735

2016

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Improved pK a Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-06, Vol.121 (24), p.4698-4706

2017

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Ab Initio Direct Dynamics

Accounts of chemical research, 2021-10, Vol.54 (20), p.3749-3759

Schlegel, H. Bernhard

2021

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Bond Dissociation Energy of Peroxides Revisited

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-06, Vol.124 (23), p.4742-4751

2020

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Sequential double ionization of molecules by strong laser fields simulated with time-dependent configuration interaction

The Journal of chemical physics, 2021-09, Vol.155 (11), p.114103-114103

2021

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Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method

Journal of chemical theory and computation, 2005-01, Vol.1 (1), p.61-69

2005

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Effect of spin–orbit coupling on strong field ionization simulated with time-dependent configuration interaction

The Journal of chemical physics, 2020-12, Vol.153 (24), p.244109-244109

2020

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Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential

The Journal of chemical physics, 2014-05, Vol.140 (17), p.174113-174113

2014

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Angular dependence of strong field sequential double ionization for neon and acetylene simulated with time-dependent configuration interaction using CIS and CISD-IP

The Journal of chemical physics, 2020-02, Vol.152 (6), p.064106-064106

2020

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The Bond Dissociation Energy of the N–O Bond

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (23), p.5014-5021

2021

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Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-08, Vol.121 (31), p.5940-5946

2017

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Accurate reaction paths using a Hessian based predictor-corrector integrator

The Journal of chemical physics, 2004-06, Vol.120 (21), p.9918-9924

2004

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Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-06, Vol.121 (24), p.4698-4706

2017

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Theoretical Calculation of pK a 's of Selenols in Aqueous Solution Using an Implicit Solvation Model and Explicit Water Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-11, Vol.120 (44), p.8916

2016

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Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential

The journal of physical chemistry letters, 2015-06, Vol.6 (11), p.2140-2146

2015

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Angular Dependence of Strong Field Ionization of 2-Phenylethyl- N , N -dimethylamine (PENNA) Using Time-Dependent Configuration Interaction with an Absorbing Potential

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-06, Vol.124 (23), p.4777-4781

2020

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Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-02, Vol.121 (6), p.1336-1343

2017

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Phenanthroline‐Catalyzed Stereoretentive Glycosylations

Angewandte Chemie International Edition, 2019-05, Vol.58 (21), p.6957-6961

International ed. in English, 2019

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Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential

The Journal of chemical physics, 2014-11, Vol.141 (17), p.174104-174104

2014

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Reducing the Cost of TD-CI Simulations of Strong Field Ionization

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-09, Vol.128 (35), p.7440-7450

2024

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Angular Dependence of Strong Field Ionization of Haloacetylenes HCCX (X = F, Cl, Br, I), Using Time-Dependent Configuration Interaction with an Absorbing Potential

Journal of physical chemistry. C, 2018-06, Vol.122 (25), p.13751-13757

2018

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Rare Events Sampling Methods for Quantum and Classical Ab Initio Molecular Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-07, Vol.128 (27), p.5386-5397

2024

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Ascorbic acid: The chemistry underlying its antioxidant properties

Charge Migration in HCCI Cations Probed by Strong Field Ionization: Time-Dependent Configuration Interaction and Vibrational Wavepacket Simulations

Geometry optimization

Density Functional Theory Calculation of pKa's of Thiols in Aqueous Solution Using Explicit Water Molecules and the Polarizable Continuum Model

Improved pK a Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model

Ab Initio Direct Dynamics

Bond Dissociation Energy of Peroxides Revisited

Sequential double ionization of molecules by strong laser fields simulated with time-dependent configuration interaction

Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method

Effect of spin–orbit coupling on strong field ionization simulated with time-dependent configuration interaction

Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential

Angular dependence of strong field sequential double ionization for neon and acetylene simulated with time-dependent configuration interaction using CIS and CISD-IP

The Bond Dissociation Energy of the N–O Bond

Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

Accurate reaction paths using a Hessian based predictor-corrector integrator

Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model

Theoretical Calculation of pK a 's of Selenols in Aqueous Solution Using an Implicit Solvation Model and Explicit Water Molecules

Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential

Angular Dependence of Strong Field Ionization of 2-Phenylethyl- N , N -dimethylamine (PENNA) Using Time-Dependent Configuration Interaction with an Absorbing Potential

Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential

Phenanthroline‐Catalyzed Stereoretentive Glycosylations

Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential

Reducing the Cost of TD-CI Simulations of Strong Field Ionization

Angular Dependence of Strong Field Ionization of Haloacetylenes HCCX (X = F, Cl, Br, I), Using Time-Dependent Configuration Interaction with an Absorbing Potential

Rare Events Sampling Methods for Quantum and Classical Ab Initio Molecular Dynamics

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