| 1 |
Performance of Electronic Structure Methods for the Description of Huckel-Mobius Interconversions in Extended pi-Systems
Woller T, Banerjee A, Sylvetsky N, Santra G, Deraet X, De Proft F, Martin JML, Alonso M
Journal of Physical Chemistry A, 124(12), 2380, 2020 |
| 2 |
Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
Santra G, Sylvetsky N, Martin JML
Journal of Physical Chemistry A, 123(24), 5129, 2019 |
| 3 |
Tribute to Leo Radom
Karton A, Martin JML, Gill PMW
Journal of Physical Chemistry A, 123(48), 10347, 2019 |
| 4 |
The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation
Kesharwani MK, Manna D, Sylvetsky N, Martin JML
Journal of Physical Chemistry A, 122(8), 2184, 2018 |
| 5 |
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 Bipyridine-Type Complex
Haviv E, Azaiza-Dabbah D, Carmieli R, Avram L, Martin JML, Neumann R
Journal of the American Chemical Society, 140(39), 12451, 2018 |
| 6 |
What Are the Ground State Structures of C-20 and C-24? An Explicitly Correlated Ab Initio Approach
Manna D, Martin JML
Journal of Physical Chemistry A, 120(1), 153, 2016 |
| 7 |
New Ruthenium Nitrosyl Pincer Complexes Bearing an O-2 Ligand. Mono-Oxygen Transfer
Fogler E, Efremenko I, Gargir M, Leitus G, Diskin-Posner Y, Ben-David Y, Martin JML, Milstein D
Inorganic Chemistry, 54(5), 2253, 2015 |
| 8 |
Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?
Kesharwani MK, Brauer B, Martin JML
Journal of Physical Chemistry A, 119(9), 1701, 2015 |
| 9 |
Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H-bonds
Kozuch S, Bachrach SM, Martin JML
Journal of Physical Chemistry A, 118(1), 293, 2014 |
| 10 |
Equilibrium Gas-Phase Structures of Sodium Fluoride, Bromide, and Iodide Monomers and Dimers
Wann DA, Rankin DWH, McCaffrey PD, Martin JML, Mawhorter RJ
Journal of Physical Chemistry A, 118(10), 1927, 2014 |
