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The Journal of Chemical Physics
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September 16, 2021
Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory
Paul Zaby, Johannes Ingenmey, Barbara Kirchner, et al.
Journal of Computational Chemistry
|
July 4, 2023
High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods
Hagen Neugebauer, Benedikt Bädorf, Sebastian Ehlert, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 21, 2019
Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory
Lukas Trombach, Sebastian Ehlert, Stefan Grimme, et al.
Accounts of Chemical Research
|
December 27, 2018
Understanding and Quantifying London Dispersion Effects in Organometallic Complexes
Markus Bursch, Eike Caldeweyher, Andreas Hansen, et al.
The Journal of Chemical Physics
|
April 22, 2019
A generally applicable atomic-charge dependent London dispersion correction
Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
June 2, 2021
Frustrated Lewis-Pair Neighbors at the Xanthene Framework: Epimerization at Phosphorus and Cooperative Formation of Macrocyclic Adduct Structures
Karel Škoch, Constantin G Daniliuc, Gerald Kehr, et al.
The Journal of Physical Chemistry. A
|
February 27, 2025
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
Abylay Katbashev, Marcel Stahn, Thomas Rose, et al.
The Journal of Chemical Physics
|
February 16, 2021
r<sup>2</sup>SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
Sebastian Ehlert, Uwe Huniar, Jinliang Ning, et al.
Angewandte Chemie (International Ed. in English)
|
November 20, 2018
Aggregation Behavior of a Six-Membered Cyclic Frustrated Phosphane/Borane Lewis Pair: Formation of a Supramolecular Cyclooctameric Macrocyclic Ring System
Xiaoming Jie, Constantin G Daniliuc, Robert Knitsch, et al.
The Journal of Chemical Physics
|
March 21, 2024
CREST-A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, et al.
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Showing results (11-20 of 23) with videos related to
Sort By:
Page
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The Journal of Chemical Physics
|
September 16, 2021
Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory
Paul Zaby, Johannes Ingenmey, Barbara Kirchner, et al.
Journal of Computational Chemistry
|
July 4, 2023
High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods
Hagen Neugebauer, Benedikt Bädorf, Sebastian Ehlert, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 21, 2019
Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory
Lukas Trombach, Sebastian Ehlert, Stefan Grimme, et al.
Accounts of Chemical Research
|
December 27, 2018
Understanding and Quantifying London Dispersion Effects in Organometallic Complexes
Markus Bursch, Eike Caldeweyher, Andreas Hansen, et al.
The Journal of Chemical Physics
|
April 22, 2019
A generally applicable atomic-charge dependent London dispersion correction
Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
June 2, 2021
Frustrated Lewis-Pair Neighbors at the Xanthene Framework: Epimerization at Phosphorus and Cooperative Formation of Macrocyclic Adduct Structures
Karel Škoch, Constantin G Daniliuc, Gerald Kehr, et al.
The Journal of Physical Chemistry. A
|
February 27, 2025
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
Abylay Katbashev, Marcel Stahn, Thomas Rose, et al.
The Journal of Chemical Physics
|
February 16, 2021
r<sup>2</sup>SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
Sebastian Ehlert, Uwe Huniar, Jinliang Ning, et al.
Angewandte Chemie (International Ed. in English)
|
November 20, 2018
Aggregation Behavior of a Six-Membered Cyclic Frustrated Phosphane/Borane Lewis Pair: Formation of a Supramolecular Cyclooctameric Macrocyclic Ring System
Xiaoming Jie, Constantin G Daniliuc, Robert Knitsch, et al.
The Journal of Chemical Physics
|
March 21, 2024
CREST-A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, et al.
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of 3