The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule von Fogueri, Uma R, Kozuch, Sebastian, Karton, Amir, Martin, Jan M.L

Volltext

What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite von Santra, Golokesh, Martin, Jan M.L

Volltext

The MOBH35 Metal–Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes von Semidalas, Emmanouil, Martin, Jan M.L

Volltext

The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees von Cho, Minsik, Sylvetsky, Nitai, Eshafi, Sarah, Santra, Golokesh, Efremenko, Irena, Martin, Jan M. L.

Volltext

Active site electronic structure and dynamics during metalloenzyme catalysis von Sagi, Irit, Kleifeld, Oded, Frenkel, Anatoly, Martin, Jan M.L

Volltext

Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H‑bonds von Kozuch, Sebastian, Bachrach, Steven M, Martin, Jan M.L

Volltext

The kinetics and mechanism of oxidation of reduced phosphovanadomolybdates by molecular oxygen: theory and experiment in concert von Khenkin, Alexander M, Efremenko, Irena, Martin, Jan M L, Neumann, Ronny

Volltext

Evidence for a terminal Pt( iv )-oxo complex exhibiting diverse reactivity von Milstein, David, Shimon, Linda J. W, Konstantinovski, Leonid, Frenkel, Anatoly I, Poverenov, Elena, Ben-David, Yehoshoa, Martin, Jan M. L, Efremenko, Irena, Leitus, Gregory

Volltext

Ab initio total atomization energies of small molecules — towards the basis set limit von Martin, Jan M.L.

Volltext

Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4 von Santra, Golokesh, Sylvetsky, Nitai, Martin, Jan M. L.

Volltext

Empirical Double‐Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT von Martin, Jan M. L., Santra, Golokesh

Volltext

Basis set convergence in second-row compounds. The importance of core polarization functions von Martin, Jan M.L, Uzan, Olivier

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

“Turning Over” Definitions in Catalytic Cycles 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

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

Volltext

Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study von Ansbacher, Tamar, Srivastava, Hemant Kumar, Martin, Jan M.L, Shurki, Avital

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

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data von Karton, Amir, Daon, Shauli, 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