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The Journal of Chemical Physics|April 3, 2021
Prototypical π-π dimers re-examined by means of high-level CCSDT(Q) composite ab initio methodsAmir Karton, Jan M L MartinThe Journal of Chemical Physics|May 23, 2012
Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)]Amir Karton, Jan M L MartinThe Journal of Physical Chemistry Letters|April 13, 2022
Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive BenchmarkGolokesh Santra, Jan M L MartinJournal 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 MartinMolecules (Basel, Switzerland)|January 11, 2022
Pure and Hybrid SCAN, rSCAN, and r2SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?Golokesh Santra, Jan M L MartinThe Journal of Physical Chemistry. A|September 29, 2021
Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride CarbonylsIrena Efremenko, Jan M L MartinPhysical Chemistry Chemical Physics : PCCP|August 13, 2024
Exploring the influence of (n - 1)d subvalence correlation and of spin-orbit coupling on chalcogen bondingNisha Mehta, Jan M L MartinPageof 18