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Journal of Computational Chemistry
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January 9, 2026
Benchmarking Isomerization Energies for <math><semantics><mrow><msub><mrow><mtext>C</mtext></mrow> <mrow><mn>5</mn></mrow></msub></mrow> <annotation>$$ {\mathrm{C}}_5 $$</annotation></semantics></math> - <math><semantics><mrow><msub><mrow><mtext>C</mtext></mrow> <mrow><mn>7</mn></mrow></msub></mrow> <annotation>$$ {\mathrm{C}}_7 $$</annotation></semantics></math> Hydrocarbons: The ISOC7 Database
Amir Karton, Emmanouil Semidalas
Journal of Computational Chemistry
|
July 19, 2022
Automatic generation of complementary auxiliary basis sets for explicitly correlated methods
Emmanouil Semidalas, Jan M L Martin
Journal of Chemical Theory and Computation
|
August 4, 2023
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals
Emmanouil Semidalas, Jan M L Martin
Journal of Chemical Theory and Computation
|
November 17, 2020
Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Correlation-Consistent Basis Sets, Core-Valence Correlation, and F12 Alternatives
Emmanouil Semidalas, Jan M L Martin
Journal of Chemical Theory and Computation
|
May 28, 2020
Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DFT?
Emmanouil Semidalas, Jan M L Martin
Journal of Chemical Theory and Computation
|
January 20, 2022
The MOBH35 Metal-Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes
Emmanouil Semidalas, Jan M L Martin
The Journal of Physical Chemistry. A
|
May 21, 2021
Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections
Golokesh Santra, Emmanouil Semidalas, Jan M L Martin
The Journal of Physical Chemistry Letters
|
September 22, 2021
Surprisingly Good Performance of XYG3 Family Functionals Using a Scaled KS-MP3 Correlation
Golokesh Santra, Emmanouil Semidalas, Jan M L Martin
The Journal of Physical Chemistry. A
|
August 21, 2024
Basis Set Extrapolation from the Vanishing Counterpoise Correction Condition
Vladimir Fishman, Emmanouil Semidalas, Jan M L Martin
The Journal of Physical Chemistry. A
|
February 24, 2024
W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry Approaches
Emmanouil Semidalas, Amir Karton, Jan M L Martin
Page
of 2
Search research articles
Search
Showing results (1-10 of 13) with videos related to
Sort By:
Page
of 2
Journal of Computational Chemistry
|
January 9, 2026
Benchmarking Isomerization Energies for <math><semantics><mrow><msub><mrow><mtext>C</mtext></mrow> <mrow><mn>5</mn></mrow></msub></mrow> <annotation>$$ {\mathrm{C}}_5 $$</annotation></semantics></math> - <math><semantics><mrow><msub><mrow><mtext>C</mtext></mrow> <mrow><mn>7</mn></mrow></msub></mrow> <annotation>$$ {\mathrm{C}}_7 $$</annotation></semantics></math> Hydrocarbons: The ISOC7 Database
Amir Karton, Emmanouil Semidalas
Journal of Computational Chemistry
|
July 19, 2022
Automatic generation of complementary auxiliary basis sets for explicitly correlated methods
Emmanouil Semidalas, Jan M L Martin
Journal of Chemical Theory and Computation
|
August 4, 2023
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals
Emmanouil Semidalas, Jan M L Martin
Journal of Chemical Theory and Computation
|
November 17, 2020
Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Correlation-Consistent Basis Sets, Core-Valence Correlation, and F12 Alternatives
Emmanouil Semidalas, Jan M L Martin
Journal of Chemical Theory and Computation
|
May 28, 2020
Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DFT?
Emmanouil Semidalas, Jan M L Martin
Journal of Chemical Theory and Computation
|
January 20, 2022
The MOBH35 Metal-Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes
Emmanouil Semidalas, Jan M L Martin
The Journal of Physical Chemistry. A
|
May 21, 2021
Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections
Golokesh Santra, Emmanouil Semidalas, Jan M L Martin
The Journal of Physical Chemistry Letters
|
September 22, 2021
Surprisingly Good Performance of XYG3 Family Functionals Using a Scaled KS-MP3 Correlation
Golokesh Santra, Emmanouil Semidalas, Jan M L Martin
The Journal of Physical Chemistry. A
|
August 21, 2024
Basis Set Extrapolation from the Vanishing Counterpoise Correction Condition
Vladimir Fishman, Emmanouil Semidalas, Jan M L Martin
The Journal of Physical Chemistry. A
|
February 24, 2024
W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry Approaches
Emmanouil Semidalas, Amir Karton, Jan M L Martin
Page
of 2