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Ab initio Molecular Dynamics: Concepts, Recent Developments, and Future Trends

Proceedings of the National Academy of Sciences - PNAS, 2005-05, Vol.102 (19), p.6654-6659

2005

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Toward Understanding the Dissociation of Weak Acids in Water: 1. Using IR Spectroscopy to Identify Proton-Shared Hydrogen-Bonded Ion-Pair Intermediates

The journal of physical chemistry. B, 2009-04, Vol.113 (13), p.4152-4160

2009

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Bandgaps and band bowing in semiconductor alloys

Solid state communications, 2010-05, Vol.150 (17), p.888-892

2010

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The Molecular Origin of the "Continuous" Infrared Absorption in Aqueous Solutions of Acids: A Computational Approach

Angewandte Chemie International Edition, 2006-02, Vol.45 (7), p.1144-1147

2006

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Spectral Signatures and Molecular Origin of Acid Dissociation Intermediates

Journal of the American Chemical Society, 2008-05, Vol.130 (18), p.5901-5907

2008

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Electrochemically Triggered Dynamics within a Hybrid Metal–Organic Electrocatalyst

Journal of the American Chemical Society, 2020-07, Vol.142 (28), p.12382-12393

2020

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Using a classical potential as an efficient importance function for sampling from an ab initio potential

The Journal of chemical physics, 2000-09, Vol.113 (12), p.4852-4862

2000

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Computational Insight into Cu-Catalyzed C sp -S Coupling to Form a Macrocyclic Alkynyl Sulfide

Journal of organic chemistry, 2021-04, Vol.86 (7), p.5120-5128

2021

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Computational Insight into Cu-Catalyzed Csp–S Coupling to Form a Macrocyclic Alkynyl Sulfide

Journal of organic chemistry, 2021-04, Vol.86 (7), p.5120-5128

2021

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Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions

Journal of computational chemistry, 2010-03, Vol.31 (4), p.811-824

2010

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Integrated Continuum Dielectric Approaches To Treat Molecular Polarizability and the Condensed Phase: Refractive Index and Implicit Solvation

Journal of chemical theory and computation, 2009-07, Vol.5 (7), p.1785-1802

2009

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Accurate Molecular Polarizabilities Based on Continuum Electrostatics

Journal of chemical theory and computation, 2008-09, Vol.4 (9), p.1480-1493

2008

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Predicting pK a Values of Quinols and Related Aromatic Compounds with Multiple OH Groups

Journal of organic chemistry, 2021-11, Vol.86 (21), p.14444-14460

2021

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On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics

The Journal of chemical physics, 2004-02, Vol.120 (5), p.2169-2181

2004

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Predicting p K a Values of Quinols and Related Aromatic Compounds with Multiple OH Groups

Journal of organic chemistry, 2021-11, Vol.86 (21), p.14444-14460

2021

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An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution

The Journal of chemical physics, 2003-12, Vol.119 (21), p.11285-11297

2003

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Refreshing the Legacy of Rudolf Nietzki: Benzene-1,2,4,5-tetramine and Related Compounds

Journal of organic chemistry, 2023-12, Vol.88 (23), p.16302-16314

2023

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Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions

The Journal of chemical physics, 2001-04, Vol.114 (15), p.6763-6773

2001

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Molecular polarizabilities in aqueous proton transfer reactions

The Journal of chemical physics, 2009-12, Vol.131 (23), p.234507-234507-10

2009

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Diphenoquinhydrones and Related Hydrogen-Bonded Charge-Transfer Complexes

Journal of organic chemistry, 2022-12, Vol.87 (23), p.15796-15805

2022

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Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: First-principles free energy and entropy calculations

The Journal of chemical physics, 2010-02, Vol.132 (7), p.074112-074112-16

2010

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Diphenoquinones Redux

Journal of organic chemistry, 2022-06, Vol.87 (12), p.7673-7695

2022

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Reaction mechanism and isotope effects derived from centroid transition state theory in intramolecular proton transfer reactions

The Journal of chemical physics, 2001-10, Vol.115 (13), p.5891-5902

2001

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Donor–Bridge–Acceptor Proton Transfer in Aqueous Solution

The journal of physical chemistry letters, 2014-09, Vol.5 (18), p.3200-3205

2014

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Predicting pKa Values of Quinols and Related Aromatic Compounds with Multiple OH Groups

Journal of organic chemistry, 2021-11, Vol.86 (21), p.14444-14460

2021

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Ab initio Molecular Dynamics: Concepts, Recent Developments, and Future Trends

Toward Understanding the Dissociation of Weak Acids in Water: 1. Using IR Spectroscopy to Identify Proton-Shared Hydrogen-Bonded Ion-Pair Intermediates

Bandgaps and band bowing in semiconductor alloys

The Molecular Origin of the "Continuous" Infrared Absorption in Aqueous Solutions of Acids: A Computational Approach

Spectral Signatures and Molecular Origin of Acid Dissociation Intermediates

Electrochemically Triggered Dynamics within a Hybrid Metal–Organic Electrocatalyst

Using a classical potential as an efficient importance function for sampling from an ab initio potential

Computational Insight into Cu-Catalyzed C sp -S Coupling to Form a Macrocyclic Alkynyl Sulfide

Computational Insight into Cu-Catalyzed Csp–S Coupling to Form a Macrocyclic Alkynyl Sulfide

Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions

Integrated Continuum Dielectric Approaches To Treat Molecular Polarizability and the Condensed Phase: Refractive Index and Implicit Solvation

Accurate Molecular Polarizabilities Based on Continuum Electrostatics

Predicting pK a Values of Quinols and Related Aromatic Compounds with Multiple OH Groups

On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics

Predicting p K a Values of Quinols and Related Aromatic Compounds with Multiple OH Groups

An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution

Refreshing the Legacy of Rudolf Nietzki: Benzene-1,2,4,5-tetramine and Related Compounds

Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions

Molecular polarizabilities in aqueous proton transfer reactions

Diphenoquinhydrones and Related Hydrogen-Bonded Charge-Transfer Complexes

Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: First-principles free energy and entropy calculations

Diphenoquinones Redux

Reaction mechanism and isotope effects derived from centroid transition state theory in intramolecular proton transfer reactions

Donor–Bridge–Acceptor Proton Transfer in Aqueous Solution

Predicting pKa Values of Quinols and Related Aromatic Compounds with Multiple OH Groups

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