DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections von KOZUCH, Sebastian, MARTIN, Jan M. L

Volltext

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided? von Kesharwani, Manoj K, Brauer, Brina, Martin, Jan M. L

Volltext

Halogen Bonds: Benchmarks and Theoretical Analysis von Kozuch, Sebastian, Martin, Jan M. L

Volltext

Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory von Kozuch, Sebastian, Martin, Jan M. L.

Volltext

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory von Liakos, Dimitrios G, Sparta, Manuel, Kesharwani, Manoj K, Martin, Jan M. L, Neese, Frank

Volltext

A Thiourea Tether in the Second Coordination Sphere as a Binding Site for CO2 and a Proton Donor Promotes the Electrochemical Reduction of CO2 to CO Catalyzed by a Rhenium Bipyridi... von Haviv, Eynat, Azaiza-Dabbah, Dima, Carmieli, Raanan, Avram, Liat, Martin, Jan M. L, Neumann, Ronny

Volltext

W4‐17: A diverse and high‐confidence dataset of atomization energies for benchmarking high‐level electronic structure methods von Karton, Amir, Sylvetsky, Nitai, Martin, Jan M. L.

Volltext

Explicitly correlated Wn theory: W1-F12 and W2-F12 von Karton, Amir, Martin, Jan M L

Volltext

Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case von Santra, Golokesh, Cho, Minsik, Martin, Jan M. L

Volltext

Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls von Efremenko, Irena, Martin, Jan M. L

Volltext

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 t... von Semidalas, Emmanouil, Martin, Jan M. L

Volltext

Occupant behavior in building energy simulation: Towards a fit-for-purpose modeling strategy von Gaetani, Isabella, Hoes, Pieter-Jan, Hensen, Jan L.M.

Volltext

Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions von Brauer, Brina, Kesharwani, Manoj K, Martin, Jan M. L

Volltext

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? von Santra, Golokesh, Martin, Jan M. L.

Volltext

S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods von Santra, Golokesh, Semidalas, Emmanouil, Mehta, Nisha, Karton, Amir, Martin, Jan M. L

Volltext

Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Correlation-Consistent Basis Sets, Core–Valence Correla... von Semidalas, Emmanouil, Martin, Jan M. L

Volltext

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory von Brauer, Brina, Kesharwani, Manoj K, Kozuch, Sebastian, Martin, Jan M L

Volltext

What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach von Manna, Debashree, Martin, Jan M. L

Volltext

Heavy-Atom Tunneling in the Covalent/Dative Bond Complexation of Cyclo[18]carbon–Piperidine von Nandi, Ashim, Martin, Jan M. L

Volltext

Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections von Santra, Golokesh, Semidalas, Emmanouil, Martin, Jan M. L

Volltext