Personal information

Theoretical Chemistry, Computational Chemistry, Semiempirical Methods
Germany, United Kingdom, United States

Activities

Employment (5)

Ruprecht-Karls-Universität Heidelberg: Heidelberg, DE

2024-10-01 to present | Liebig fellow of the FCI / Junior Research Group Leader / Habilitand (Interdisciplinary Center for Scientific Computing (IWR))
Employment
Source: Self-asserted source
Philipp Pracht

Massachusetts Institute of Technology: Cambridge, US

2024-07-01 to 2024-09-30 | Postdoctoral Fellow, DAAD Research Fellowship (Chemical Engineering)
Employment
Source: Self-asserted source
Philipp Pracht

University of Cambridge: Cambridge, GB

2022-07-01 to 2024-06-30 | Postdoc, Feodor Lynen Research Fellow (Yusuf Hamied Department of Chemistry)
Employment
Source: Self-asserted source
Philipp Pracht

RWTH Aachen University: Aachen, Nordrhein-Westfalen, DE

2021-12-01 to 2022-06-30 | Postdoc (Institute for Physical Chemistry)
Employment
Source: Self-asserted source
Philipp Pracht

Rheinische Friedrich-Wilhelms-Universität Bonn: Bonn, Nordrhein-Westfalen, DE

2017-10-01 to 2021-11-30 | PhD student (Mulliken Center for Theoretical Chemistry)
Employment
Source: Self-asserted source
Philipp Pracht

Education and qualifications (2)

Rheinische Friedrich-Wilhelms-Universität Bonn: Bonn, Nordrhein-Westfalen, DE

2017-10-01 to 2021-11-05 | Dr.rer.nat. (Mulliken Center for Theoretical Chemistry)
Education
Source: Self-asserted source
Philipp Pracht

Rheinische Friedrich-Wilhelms-Universität Bonn: Bonn, Nordrhein-Westfalen, DE

2012-09-01 to 2017-08-31 | Chemistry, M.Sc.
Education
Source: Self-asserted source
Philipp Pracht

Works (26)

Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials

Journal of Chemical Theory and Computation
2024-12-24 | Journal article
Contributors: Philipp Pracht; Yuthika Pillai; Venkat Kapil; Gábor Csányi; Nils Gönnheimer; Martin Vondrák; Johannes T. Margraf; David J. Wales
Source: check_circle
Crossref

Tensor Train Optimization for Conformational Sampling of Organic Molecules

2024-12-10 | Preprint
Contributors: Christopher Zurek; Ruslan A. Mallaev; Alexander Paul; Nils van Staalduinen; Philipp Pracht; Roman Ellerbrock; Christoph Bannwarth
Source: check_circle
Crossref

High Pressure Conformational Sampling

2024-12-02 | Preprint
Contributors: Felix Zeller; Philipp Pracht; Tim Neudecker
Source: check_circle
Crossref

Double-Bridging Increases the Stability of Zinc(II) Metal–Organic Cages

Journal of the American Chemical Society
2024-11-13 | Journal article
Contributors: Hannah Kurz; Paula C. P. Teeuwen; Tanya K. Ronson; Jack B. Hoffman; Philipp Pracht; David J. Wales; Jonathan R. Nitschke
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Crossref

Conformational Pruning via the Permutation Invariant Root Mean Square Deviation of Atomic Positions

2024-11-11 | Preprint
Contributors: Philipp Pracht
Source: check_circle
Crossref

Tensor Train Optimization for Conformational Sampling of Organic Molecules

2024-09-27 | Preprint
Contributors: Christopher Zurek; Ruslan A. Mallaev; Alexander Paul; Nils van Staalduinen; Philipp Pracht; Roman Ellerbrock; Christoph Bannwarth
Source: check_circle
Crossref

Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation

The Journal of Physical Chemistry B
2024-04-04 | Journal article
Contributors: Patryk A. Wesołowski; David J. Wales; Philipp Pracht
Source: check_circle
Crossref

CREST—A program for the exploration of low-energy molecular chemical space

The Journal of Chemical Physics
2024-03-21 | Journal article
Contributors: Philipp Pracht; Stefan Grimme; Christoph Bannwarth; Fabian Bohle; Sebastian Ehlert; Gereon Feldmann; Johannes Gorges; Marcel Müller; Tim Neudecker; Christoph Plett et al.
Source: check_circle
Crossref

Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level

The Journal of Chemical Physics
2023-08-14 | Journal article
Contributors: Philipp Pracht; John W. R. Morgan; David J. Wales
Source: check_circle
Crossref

Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods

The Journal of Physical Chemistry Letters
2023-05-18 | Journal article
Contributors: Philipp Pracht; Christoph Bannwarth
Source: check_circle
Crossref

Towards understanding solvation effects on the conformational entropy of non-rigid molecules

Physical Chemistry Chemical Physics
2022 | Journal article
Contributors: Johannes Gorges; Stefan Grimme; Andreas Hansen; Philipp Pracht
Source: check_circle
Crossref

Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods

Journal of Chemical Theory and Computation
2022-10-11 | Journal article
Contributors: Philipp Pracht; Christoph Bannwarth
Source: check_circle
Crossref

Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods

Journal of Chemical Theory and Computation
2022-05-10 | Journal article
Contributors: Sebastian Spicher; Christoph Plett; Philipp Pracht; Andreas Hansen; Stefan Grimme
Source: check_circle
Crossref

Calculation of absolute molecular entropies and heat capacities made simple

Chemical Science
2021 | Journal article
Contributors: Philipp Pracht; Stefan Grimme
Source: check_circle
Crossref

Theoretical study on conformational energies of transition metal complexes

Physical Chemistry Chemical Physics
2021 | Journal article
Contributors: Markus Bursch; Andreas Hansen; Philipp Pracht; Julia T. Kohn; Stefan Grimme
Source: check_circle
Crossref

High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra

Analytical Chemistry
2021-08-03 | Journal article
Contributors: Erandika Karunaratne; Dennis W. Hill; Philipp Pracht; José A. Gascón; Stefan Grimme; David F. Grant
Source: check_circle
Crossref

Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships

The Journal of Physical Chemistry A
2021-07-01 | Journal article
Contributors: Philipp Pracht; Stefan Grimme
Source: check_circle
Crossref

Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules

The Journal of Physical Chemistry A
2021-05-20 | Journal article
Contributors: Stefan Grimme; Fabian Bohle; Andreas Hansen; Philipp Pracht; Sebastian Spicher; Marcel Stahn
Source: check_circle
Crossref

Extended tight‐binding quantum chemistry methods

WIREs Computational Molecular Science
2021-03 | Journal article
Contributors: Christoph Bannwarth; Eike Caldeweyher; Sebastian Ehlert; Andreas Hansen; Philipp Pracht; Jakob Seibert; Sebastian Spicher; Stefan Grimme
Source: check_circle
Crossref

Automated exploration of the low-energy chemical space with fast quantum chemical methods

Physical Chemistry Chemical Physics
2020 | Journal article
Contributors: Philipp Pracht; Fabian Bohle; Stefan Grimme
Source: check_circle
Crossref

Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra

Journal of Chemical Theory and Computation
2020-11-10 | Journal article
Contributors: Philipp Pracht; David F. Grant; Stefan Grimme
Source: check_circle
Crossref

A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules

2019-06-27 | Other
Contributors: Philipp Pracht; Eike Caldeweyher; Sebastian Ehlert; Stefan Grimme
Source: check_circle
Crossref

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge

Journal of Computer-Aided Molecular Design
2018-08 | Journal article
Part of ISSN: 0920-654X
Contributors: Philipp Pracht; Rainer Wilcken; Anikó Udvarhelyi; Stephane Rodde; Stefan Grimme
Source: Self-asserted source
Philipp Pracht via Crossref Metadata Search

Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra

Angewandte Chemie International Edition
2017-10-11 | Journal article
Part of ISSN: 1433-7851
Contributors: Stefan Grimme; Christoph Bannwarth; Sebastian Dohm; Andreas Hansen; Jana Pisarek; Philipp Pracht; Jakob Seibert; Frank Neese
Source: Self-asserted source
Philipp Pracht via Crossref Metadata Search

Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites

Journal of Computational Chemistry
2017-08 | Journal article
Part of ISSN: 0192-8651
Contributors: Philipp Pracht; Christoph Alexander Bauer; Stefan Grimme
Source: Self-asserted source
Philipp Pracht via Crossref Metadata Search

A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules

Other
Contributors: Philipp Pracht; Eike Caldeweyher; Sebastian Ehlert; Stefan Grimme
Source: Self-asserted source
Philipp Pracht via Crossref Metadata Search

Peer review (10 reviews for 8 publications/grants)

Review activity for Advanced theory and simulations. (1)
Review activity for Chemical communications. (1)
Review activity for Energy & fuels. (1)
Review activity for Journal of chemical physics. (1)
Review activity for Journal of chemical theory and computation : (3)
Review activity for Journal of computational chemistry. (1)
Review activity for Macromolecules. (1)
Review activity for npj computational materials. (1)