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On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

The Journal of chemical physics, 2016-11, Vol.145 (19), p.194504-194504

2016

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Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal–Organic Framework upon Pyrazine Adsorption

The journal of physical chemistry letters, 2016-10, Vol.7 (19), p.4022-4026

2016

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Guest-Dependent Stabilization of the Low-Spin State in Spin-Crossover Metal-Organic Frameworks

Inorganic chemistry, 2018-08, Vol.57 (16), p.9839-9843

2018

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Pore Breathing of Metal–Organic Frameworks by Environmental Transmission Electron Microscopy

Journal of the American Chemical Society, 2017-10, Vol.139 (40), p.13973-13976

2017

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Hugoniot properties of porous stainless steel: Insights from molecular dynamics simulations

Journal of applied physics, 2023-07, Vol.134 (4)

2023

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Molecular Mechanisms of Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal–Organic Framework upon Water Adsorption

Journal of the American Chemical Society, 2016-05, Vol.138 (19), p.6123-6126

2016

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Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials

The Journal of chemical physics, 2023-04, Vol.158 (14), p.144112-144112

2023

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Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.4435-4448

2021

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Ultrafast direct electron transfer at organic semiconductor and metal interfaces

Science advances, 2017-11, Vol.3 (11), p.e1701508-e1701508

2017

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Tunneling through finite graphene superlattices: resonance splitting effect

Journal of physics. Condensed matter, 2015-03, Vol.27 (9), p.095302-095302

2015

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Estimates of Quantum Tunneling Effects for Hydrogen Diffusion in PuO2

Applied sciences, 2022-11, Vol.12 (21), p.11005

2022

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Magnetic Kronig-Penney-type graphene superlattices: finite energy Dirac points with anisotropic velocity renormalization

Journal of physics. Condensed matter, 2012-08, Vol.24 (34), p.345502-345502

2012

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Magnesium-Induced Strain and Immobilized Radical Generation on the Boron Oxide Surface Enhances the Oxidation Rate of Boron Particles: A DFTB-MD Study

Langmuir, 2023-10, Vol.39 (39), p.13782-13789

2023

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Many-Body Interactions in Ice

Journal of chemical theory and computation, 2017-04, Vol.13 (4), p.1778-1784

2017

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Electronic band structures of graphene nanoribbons with self-passivating edge reconstructions

Journal of physics. Condensed matter, 2011-07, Vol.23 (29), p.295503-7

2011

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Massless Dirac fermions in a graphene superlattice: a T-matrix approach

Journal of physics. Condensed matter, 2010-10, Vol.22 (42), p.425501-425501

2010

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Touching points in the energy band structure of bilayer graphene superlattices

Journal of physics. Condensed matter, 2014-10, Vol.26 (42), p.425502-425502

2014

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Gas Absorption and Pore Breathing of Metal-Organic Frameworks Studied Using in situ Environmental Transmission Electron Microscopy (ETEM)

Microscopy and microanalysis, 2018-08, Vol.24 (S1), p.1880-1881

2018

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Molecularly Imprinted Stationary Phase Prepared by Reverse Micro-Emulsion Polymerization for Selective Recognition of Gatifloxacin in Aqueous Media

Journal of chromatographic science, 2012-07, Vol.50 (6), p.499-508

2012

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Pressure-driven symmetry transitions in dense H2O ice

Physical review. B, 2022-03, Vol.105 (10)

2022

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On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

The Journal of chemical physics, 2016-11, Vol.145 (19)

2016

Volltextzugriff (PDF)

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice [How good is the MB-pol many-body potential for water?]

The Journal of chemical physics, 2016-11, Vol.145 (19)

2016

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Effect of Temperature on Enantiomer Separation of Oxzepam and Lorazepam by High-Performance Liquid Chromatography on a β-Cyclodextrin Derivatized Bonded Chiral Stationary Phase

Journal of chromatographic science, 2004-02, Vol.42 (2), p.62-66

2004

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Pressure-driven symmetry transitions in dense H 2 O ice

Physical review. B, 2022-03, Vol.105 (10), Article 104109

2022

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Electronic band structure of magnetic bilayer graphene superlattices

Journal of applied physics, 2014-09, Vol.116 (12)

2014

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On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal–Organic Framework upon Pyrazine Adsorption

Guest-Dependent Stabilization of the Low-Spin State in Spin-Crossover Metal-Organic Frameworks

Pore Breathing of Metal–Organic Frameworks by Environmental Transmission Electron Microscopy

Hugoniot properties of porous stainless steel: Insights from molecular dynamics simulations

Molecular Mechanisms of Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal–Organic Framework upon Water Adsorption

Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials

Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields

Ultrafast direct electron transfer at organic semiconductor and metal interfaces

Tunneling through finite graphene superlattices: resonance splitting effect

Estimates of Quantum Tunneling Effects for Hydrogen Diffusion in PuO2

Magnetic Kronig-Penney-type graphene superlattices: finite energy Dirac points with anisotropic velocity renormalization

Magnesium-Induced Strain and Immobilized Radical Generation on the Boron Oxide Surface Enhances the Oxidation Rate of Boron Particles: A DFTB-MD Study

Many-Body Interactions in Ice

Electronic band structures of graphene nanoribbons with self-passivating edge reconstructions

Massless Dirac fermions in a graphene superlattice: a T-matrix approach

Touching points in the energy band structure of bilayer graphene superlattices

Gas Absorption and Pore Breathing of Metal-Organic Frameworks Studied Using in situ Environmental Transmission Electron Microscopy (ETEM)

Molecularly Imprinted Stationary Phase Prepared by Reverse Micro-Emulsion Polymerization for Selective Recognition of Gatifloxacin in Aqueous Media

Pressure-driven symmetry transitions in dense H2O ice

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice [How good is the MB-pol many-body potential for water?]

Effect of Temperature on Enantiomer Separation of Oxzepam and Lorazepam by High-Performance Liquid Chromatography on a β-Cyclodextrin Derivatized Bonded Chiral Stationary Phase

Pressure-driven symmetry transitions in dense H 2 O ice

Electronic band structure of magnetic bilayer graphene superlattices

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