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Journal of Computational Chemistry|January 9, 2026
Benchmarking Isomerization Energies for C 5 $$ {\mathrm{C}}_5 $$ - C 7 $$ {\mathrm{C}}_7 $$ Hydrocarbons: The ISOC7 DatabaseAmir Karton, Emmanouil SemidalasThe Journal of Physical Chemistry. A|February 24, 2024
W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry ApproachesEmmanouil Semidalas, Amir Karton, Jan M L MartinPhysical Chemistry Chemical Physics : PCCP|October 18, 2022
S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methodsGolokesh Santra, Emmanouil Semidalas, Nisha Mehta, et al.Journal of Computational Chemistry|July 19, 2022
Automatic generation of complementary auxiliary basis sets for explicitly correlated methodsEmmanouil Semidalas, Jan M L MartinThe Journal of Physical Chemistry. A|March 25, 2026
W1-SN2-BH: A Large-Scale CCSD(T)/CBS Kinetic DatabaseAmir KartonJournal of Chemical Theory and Computation|August 4, 2023
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition MetalsEmmanouil Semidalas, Jan M L MartinJournal 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 AlternativesEmmanouil Semidalas, Jan M L MartinJournal 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 MartinJournal 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 RegimesEmmanouil Semidalas, Jan M L MartinJournal of Computational Chemistry|November 19, 2016
How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladderAmir KartonPageof 14