Tim Neudecker
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Explore the profile of Tim Neudecker including associated specialties, affiliations and a list of published articles.
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16
Citations
22
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Recent Articles
1.
Zeller F, Pracht P, Neudecker T
J Phys Chem A
. 2025 Feb;
129(8):2108-2116.
PMID: 39937466
Conformational sampling is nowadays a standard routine in computational chemistry. Within this work, we present a method to perform conformational sampling for systems exposed to elevated pressures within the CREST...
2.
Bentrup J, Weiss R, Zeller F, Neudecker T
J Comput Chem
. 2025 Jan;
46(3):e70024.
PMID: 39865541
The eXtended Hydrostatic Compression Force Field (X-HCFF) is a mechanochemical approach in which a cavity is used to exert hydrostatic pressure on a target system. The cavity used in this...
3.
Pausch A, Zeller F, Neudecker T
J Chem Theory Comput
. 2025 Jan;
21(2):747-761.
PMID: 39818785
To simulate the effects of high pressure on molecular and electronic structure, methods based on the polarizable continuum model have emerged as a serious contender to the conventionally employed periodic...
4.
Aydonat S, Campagna D, Kumar S, Storch S, Neudecker T, Gostl R
J Am Chem Soc
. 2024 Nov;
146(46):32117-32123.
PMID: 39509547
Current approaches to the discovery of mechanochemical reactions in polymers are limited by the interconnection of the zero-force and force-modified potential energy surfaces since most mechanochemical reactions are force-biased thermal...
5.
Scheele T, Neudecker T
Chemphyschem
. 2024 Jul;
25(22):e202400648.
PMID: 39044653
The use of oriented external electric fields (OEEFs) shows promise as an alternative approach to chemical catalysis. The ability to target a specific bond by aligning it with a bond-weakening...
6.
Wang H, Benter S, Dononelli W, Neudecker T
J Chem Phys
. 2024 Apr;
160(15).
PMID: 38639312
Stretching or compression can induce significant energetic, geometric, and spectroscopic changes in materials. To fully exploit these effects in the design of mechano- or piezo-chromic materials, self-healing polymers, and other...
7.
Sieroka N, Lossau T, Neudecker T
Chemistry
. 2024 Apr;
30(25):e202303868.
PMID: 38558443
Certain properties of an object only emerge when a sufficient number of those objects are present in a definite arrangement. For example, one or two water molecules cannot said to...
8.
Pracht P, Grimme S, Bannwarth C, Bohle F, Ehlert S, Feldmann G, et al.
J Chem Phys
. 2024 Mar;
160(11).
PMID: 38511658
Conformer-rotamer sampling tool (CREST) is an open-source program for the efficient and automated exploration of molecular chemical space. Originally developed in Pracht et al. [Phys. Chem. Chem. Phys. 22, 7169...
9.
Weiss R, Zeller F, Neudecker T
J Chem Phys
. 2024 Feb;
160(8).
PMID: 38385509
We report the implementation of the analytical Hessian for the mechanochemical extended hydrostatic compression force field method in the Q-Chem program package. To verify the implementation, the analytical Hessian was...
10.
Appiarius Y, Miguez-Lago S, Puylaert P, Wolf N, Kumar S, Molkenthin M, et al.
Chem Sci
. 2024 Jan;
15(2):466-476.
PMID: 38179512
The incorporation of boron-nitrogen (BN) units into polycyclic aromatic hydrocarbons (PAHs) as an isoelectronic replacement of two carbon atoms can significantly improve their optical properties, while the geometries are mostly...