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Materials Chemistry

Working Paper

Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces

Amin Alibakhshi, Lars V. Schäfer

Version 1 posted 22 May 2024

197

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Physical Chemistry

Working Paper

Thermodynamically Consistent Atomic Radii of Main Group Elements

Amin Alibakhshi, Lars V. Schäfer

Version 1 posted 26 June 2024

205

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1

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Physical Chemistry

Working Paper

On the Theoretical Quantification of Radii of Atoms in Molecules

Amin Alibakhshi, Lars V. Schäfer

Version 2 posted 16 July 2024

285

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Predicting NMR Relaxation of Proteins from Molecular Dynamics Simulations with Accurate Methyl Rotation Barriers

Falk Hoffmann, Frans Mulder, Lars V. Schäfer

Version 5 posted 27 January 2020

1,844

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Theoretical and Computational Chemistry

Working Paper

Capturing the Flexibility of a Protein-Ligand Complex: Binding Free Energies from Different Enhanced Sampling Techniques

Sebastian Wingbermühle, Lars V. Schäfer

Version 3 posted 21 May 2020

1,436

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1

Citations

Physical Chemistry

Working Paper

Entropic Tug-of-War Determines Solvent Effects in the Liquid–Liquid Phase Separation of a Globular Protein

Saumyak Mukherjee, Sashary Ramos, Simone Pezzotti, Abhishek Kalarikkal, Tobias M. Prass, Laura Galazzo, Enrica Bordignon, Martina Havenith, Lars V. Schafer

Version 1 posted 26 September 2023

531

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Probing Methyl Group Dynamics in Proteins by NMR Cross-Correlated Dipolar Relaxation and Molecular Dynamics Simulations

Ahmed A. A. I. Ali, Falk Hoffmann, Lars V. Schäfer, Frans A. A. Mulder

Version 2 posted 08 September 2022

469

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Theoretical and Computational Chemistry

Working Paper

How much entropy is contained in NMR relaxation parameters?

Falk Hoffmann, Frans A. A. Mulder, Lars V. Schäfer

Version 2 posted 25 November 2021

803

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1

Citations

Theoretical and Computational Chemistry

Working Paper

To Bend or Not to Bend: Revealing the Stereoelectronic Origin of the Distorted sp Carbon in Isocyanates

Lucas Araujo, Felipe Fantuzzi, Thiago M. Cardozo, Lars V. Schäfer

Version 2 posted 19 June 2025

63

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9 results in Lars V. Schäfer in Authors: Lars V. Schäfer

Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces

Thermodynamically Consistent Atomic Radii of Main Group Elements

On the Theoretical Quantification of Radii of Atoms in Molecules

Predicting NMR Relaxation of Proteins from Molecular Dynamics Simulations with Accurate Methyl Rotation Barriers

Capturing the Flexibility of a Protein-Ligand Complex: Binding Free Energies from Different Enhanced Sampling Techniques

Entropic Tug-of-War Determines Solvent Effects in the Liquid–Liquid Phase Separation of a Globular Protein

Probing Methyl Group Dynamics in Proteins by NMR Cross-Correlated Dipolar Relaxation and Molecular Dynamics Simulations

How much entropy is contained in NMR relaxation parameters?

To Bend or Not to Bend: Revealing the Stereoelectronic Origin of the Distorted sp Carbon in Isocyanates

9 results in Authors: Lars V. Schäfer