Publications by authors named "Tim Neudecker"

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Modeling the projected range of protons in matter: insights from molecular dynamics and quantum chemistry.
Chieh-Min Hsieh, Alexander Dellwisch, Tim Neudecker

Phys Chem Chem Phys· June 2025

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Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated Pressures.
Felix Zeller, Philipp Pracht, Tim Neudecker

J Phys Chem A· February 2025

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An Integral-Direct GOSTSHYP Algorithm for the Computation of High Pressure Effects on Molecular and Electronic Structure.
Ansgar Pausch, Felix Zeller, Tim Neudecker

J Chem Theory Comput· January 2025

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Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure.
Jonas Bentrup, Rahel Weiß, Felix Zeller, Tim Neudecker

J Comput Chem· January 2025

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On the Interplay Between Force, Temperature, and Electric Fields in the Rupture Process of Mechanophores.
Tarek Scheele, Tim Neudecker

Chemphyschem· November 2024

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Accelerated Mechanochemical Bond Scission and Stabilization against Heat and Light in Carbamoyloxime Mechanophores.
Simay Aydonat, Davide Campagna, Sourabh Kumar, Sonja Storch, Tim Neudecker

J Am Chem Soc· November 2024

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Emergent Properties in Chemistry - Relating Molecular Properties to Bulk Behavior.
Norman Sieroka, Tammo Lossau, Tim Neudecker

Chemistry· May 2024

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JEDI: A versatile code for strain analysis of molecular and periodic systems under deformation.
Henry Wang, Sanna Benter, Wilke Dononelli, Tim Neudecker

J Chem Phys· April 2024

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CREST-A program for the exploration of low-energy molecular chemical space.
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Tim Neudecker

J Chem Phys· March 2024

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Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach.
Rahel Weiß, Felix Zeller, Tim Neudecker

J Chem Phys· February 2024

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Boosting quantum yields and circularly polarized luminescence of penta- and hexahelicenes by doping with two BN-groups.
Yannik Appiarius, Sandra Míguez-Lago, Pim Puylaert, Noah Wolf, Sourabh Kumar, Tim Neudecker

Chem Sci· January 2024

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Synthesis and crystal structure of 2-(anthracen-9-yl)-1-(-butyl-dimethyl-sil-yl)-3,6-di-hydro-1λ,2λ-aza-borinine.
Philipp J Gliese, Yannik Appiarius, Tarek Scheele, Enno Lork, Tim Neudecker

Acta Crystallogr E Crystallogr Commun· November 2023

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Using oriented external electric fields to manipulate rupture forces of mechanophores.
Tarek Scheele, Tim Neudecker

Phys Chem Chem Phys· October 2023

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Investigating the accuracy of density functional methods for molecules in electric fields.
Tarek Scheele, Tim Neudecker

J Chem Phys· September 2023

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An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3.
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Neudecker, Joonho Lee

J Chem Phys· April 2023

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Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?
Chieh-Min Hsieh, Björn Grabbet, Felix Zeller, Sanna Benter, Tarek Scheele, Tim Neudecker

Chemphyschem· December 2022

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Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure.
Sourabh Kumar, Rahel Weiß, Felix Zeller, Tim Neudecker

ACS Omega· December 2022

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An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding Gaussian 1-electron-3-center integral screening.
Felix Zeller, Eric Berquist, Evgeny Epifanovsky, Tim Neudecker

J Chem Phys· November 2022

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Alliacane-Type Secondary Metabolites from Submerged Cultures of the Basidiomycete .
Hedda Schrey, Tarek Scheele, Conrad Ulonska, Dana Leoni Nedder, Tim Neudecker

J Nat Prod· October 2022

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BN-Substitution in Dithienylpyrenes Prevents Excimer Formation in Solution and in the Solid State.
Yannik Appiarius, Philipp J Gliese, Stephan A W Segler, Pascal Rusch, Jiangbin Zhang, Tim Neudecker

J Phys Chem C Nanomater Interfaces· March 2022

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