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Advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase

Chemical Society reviews, 2021-10, Vol.5 (19), p.1917-1954

2021

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Fundamental Study of the Optical and Vibrational Properties of Fx-AZB@MOF systems as Functions of Dye Substitution and the Loading Amount

Langmuir, 2022-04, Vol.38 (14), p.4295-4309

2022

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First ternary tungsten tellurate(iv) WTe2O7 with unique crystal structure type

Dalton transactions : an international journal of inorganic chemistry, 2023-02, Vol.52 (8), p.2243-2254

2023

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Solvation effects on wavenumbers and absorption intensities of the OH-stretch vibration in phenolic compounds – electrical- and mechanical anharmonicity via a combined DFT/Numerov approach

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (23), p.13017-13029

2020

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Pushing the limit for the grid-based treatment of Schrödinger's equation: a sparse Numerov approach for one, two and three dimensional quantum problems

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (46), p.31521-31533

2016

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Storage and diffusion of CO2 in covalent organic frameworks—A neural network-based molecular dynamics simulation approach

Frontiers in chemistry, 2023-03, Vol.11, p.1100210-1100210

2023

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Editorial: Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems - Recent Developments and Advanced Applications

Frontiers in chemistry, 2018-09, Vol.6, p.357-357

2018

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Perylenetetracarboxylic Diimide Composite Electrodes as Organic Cathode Materials for Rechargeable Sodium-Ion Batteries: A Joint Experimental and Theoretical Study

ACS omega, 2024-02, Vol.9 (6), p.6642-6657

2024

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Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia

ACS omega, 2021-08, Vol.6 (31), p.20530-20548

2021

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Hydration of porphyrin and Mg-porphyrin: ab initio quantum mechanical charge field molecular dynamics simulations

Molecular bioSystems, 2014-01, Vol.1 (1), p.117-127

2014

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Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration

The Journal of chemical physics, 2018-06, Vol.148 (22), p.222814-222814

2018

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Hydration of Sodium(I) and Potassium(I) Revisited: A Comparative QM/MM and QMCF MD Simulation Study of Weakly Hydrated Ions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-03, Vol.113 (9), p.1827-1834

2009

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The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study

Frontiers in chemistry, 2017-10, Vol.5, p.76-76

2017

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Probing the range of applicability of structure‐ and energy‐adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approaches

Journal of computational chemistry, 2022-04, Vol.43 (11), p.746-756

2022

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Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study

Journal of computational chemistry, 2008-11, Vol.29 (14), p.2330-2334

2008

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A DFTB/MM MD Approach for Solid-State Interfaces: Structural and Dynamical Properties of H2O and NH3 on R‑TiO2 (001)

Journal of physical chemistry. C, 2019-03, Vol.123 (12), p.7230-7245

2019

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On the basis set convergence of electron-electron entanglement measures: helium-like systems

Frontiers in chemistry, 2013-01, Vol.1, p.24-24

Hofer, Thomas S

2013

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A periodic Numerov approach applied to the torsional tunneling splitting in hydrogen peroxide, aliphatic alcohols and phenol

Chemical physics letters, 2019-08, Vol.728, p.195-200

2019

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Host–Guest Interactions of Ruthenium(II) Arene Complexes with Cucurbit[7/8]uril

Inorganic chemistry, 2024-07, Vol.63 (30), p.14021-14031

2024

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Storage and Diffusion of Carbon Dioxide in the Metal Organic Framework MOF-5A Semi-empirical Molecular Dynamics Study

The journal of physical chemistry. B, 2023-11, Vol.127 (43), p.9378-9389

2023

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Probing the range of applicability of structure‐ and energy‐adjusted QM/MM link bonds III: QM/MM MD simulations of solid‐state systems at the example of layered carbon structures

Journal of computational chemistry, 2024-10, Vol.45 (26), p.2186-2197

2024

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Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study

Journal of chemical theory and computation, 2018-12, Vol.14 (12), p.6472-6483

2018

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Perspectives for hybrid ab initio/molecular mechanical simulations of solutions: from complex chemistry to proton-transfer reactions and interfaces

Pure and applied chemistry, 2014-02, Vol.86 (2), p.105-117

Hofer, Thomas S.

2014

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Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H 2 O

Journal of chemical theory and computation, 2024-04, Vol.20 (8), p.3028-3045

2024

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Characterization of the Coordination and Solvation Dynamics of Solvated SystemsImplications for the Analysis of Molecular Interactions in Solutions and Pure H2O

Journal of chemical theory and computation, 2024-04, Vol.20 (8), p.3028-3045

2024

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Advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase

Fundamental Study of the Optical and Vibrational Properties of Fx-AZB@MOF systems as Functions of Dye Substitution and the Loading Amount

First ternary tungsten tellurate(iv) WTe2O7 with unique crystal structure type

Solvation effects on wavenumbers and absorption intensities of the OH-stretch vibration in phenolic compounds – electrical- and mechanical anharmonicity via a combined DFT/Numerov approach

Pushing the limit for the grid-based treatment of Schrödinger's equation: a sparse Numerov approach for one, two and three dimensional quantum problems

Storage and diffusion of CO2 in covalent organic frameworks—A neural network-based molecular dynamics simulation approach

Editorial: Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems - Recent Developments and Advanced Applications

Perylenetetracarboxylic Diimide Composite Electrodes as Organic Cathode Materials for Rechargeable Sodium-Ion Batteries: A Joint Experimental and Theoretical Study

Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia

Hydration of porphyrin and Mg-porphyrin: ab initio quantum mechanical charge field molecular dynamics simulations

Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration

Hydration of Sodium(I) and Potassium(I) Revisited: A Comparative QM/MM and QMCF MD Simulation Study of Weakly Hydrated Ions

The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study

Probing the range of applicability of structure‐ and energy‐adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approaches

Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study

A DFTB/MM MD Approach for Solid-State Interfaces: Structural and Dynamical Properties of H2O and NH3 on R‑TiO2 (001)

On the basis set convergence of electron-electron entanglement measures: helium-like systems

A periodic Numerov approach applied to the torsional tunneling splitting in hydrogen peroxide, aliphatic alcohols and phenol

Host–Guest Interactions of Ruthenium(II) Arene Complexes with Cucurbit[7/8]uril

Storage and Diffusion of Carbon Dioxide in the Metal Organic Framework MOF-5A Semi-empirical Molecular Dynamics Study

Probing the range of applicability of structure‐ and energy‐adjusted QM/MM link bonds III: QM/MM MD simulations of solid‐state systems at the example of layered carbon structures

Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study

Perspectives for hybrid ab initio/molecular mechanical simulations of solutions: from complex chemistry to proton-transfer reactions and interfaces

Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H 2 O

Characterization of the Coordination and Solvation Dynamics of Solvated SystemsImplications for the Analysis of Molecular Interactions in Solutions and Pure H2O

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