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Journal of Chemical Information and Modeling
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April 30, 2025
Conformational Pruning via the Permutation Invariant Root-Mean-Square Deviation of Atomic Positions
Philipp Pracht
The Journal of Physical Chemistry Letters
|
May 5, 2023
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods
Philipp Pracht, Christoph Bannwarth
Journal of Chemical Theory and Computation
|
September 19, 2022
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods
Philipp Pracht, Christoph Bannwarth
Chemical Science
|
May 27, 2021
Calculation of absolute molecular entropies and heat capacities made simple
Philipp Pracht, Stefan Grimme
The Journal of Physical Chemistry. A
|
June 18, 2021
Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships
Philipp Pracht, Stefan Grimme
The Journal of Physical Chemistry. A
|
February 12, 2025
Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated Pressures
Felix Zeller, Philipp Pracht, Tim Neudecker
Physical Chemistry Chemical Physics : PCCP
|
February 20, 2020
Automated exploration of the low-energy chemical space with fast quantum chemical methods
Philipp Pracht, Fabian Bohle, Stefan Grimme
Journal of Computational Chemistry
|
September 2, 2017
Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites
Philipp Pracht, Christoph Alexander Bauer, Stefan Grimme
Journal of Chemical Theory and Computation
|
October 15, 2020
Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra
Philipp Pracht, David F Grant, Stefan Grimme
Physical Chemistry Chemical Physics : PCCP
|
May 11, 2022
Towards understanding solvation effects on the conformational entropy of non-rigid molecules
Johannes Gorges, Stefan Grimme, Andreas Hansen, et al.
Page
of 3
Search research articles
Search
Showing results (1-10 of 26) with videos related to
Sort By:
Page
of 3
Journal of Chemical Information and Modeling
|
April 30, 2025
Conformational Pruning via the Permutation Invariant Root-Mean-Square Deviation of Atomic Positions
Philipp Pracht
The Journal of Physical Chemistry Letters
|
May 5, 2023
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods
Philipp Pracht, Christoph Bannwarth
Journal of Chemical Theory and Computation
|
September 19, 2022
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods
Philipp Pracht, Christoph Bannwarth
Chemical Science
|
May 27, 2021
Calculation of absolute molecular entropies and heat capacities made simple
Philipp Pracht, Stefan Grimme
The Journal of Physical Chemistry. A
|
June 18, 2021
Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships
Philipp Pracht, Stefan Grimme
The Journal of Physical Chemistry. A
|
February 12, 2025
Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated Pressures
Felix Zeller, Philipp Pracht, Tim Neudecker
Physical Chemistry Chemical Physics : PCCP
|
February 20, 2020
Automated exploration of the low-energy chemical space with fast quantum chemical methods
Philipp Pracht, Fabian Bohle, Stefan Grimme
Journal of Computational Chemistry
|
September 2, 2017
Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites
Philipp Pracht, Christoph Alexander Bauer, Stefan Grimme
Journal of Chemical Theory and Computation
|
October 15, 2020
Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra
Philipp Pracht, David F Grant, Stefan Grimme
Physical Chemistry Chemical Physics : PCCP
|
May 11, 2022
Towards understanding solvation effects on the conformational entropy of non-rigid molecules
Johannes Gorges, Stefan Grimme, Andreas Hansen, et al.
Page
of 3