| Density Functional Response Calculations of Dispersion Coefficients C6 and C9 of Closed- and Open-Shell Systems | | |
| An optimal estimation-based retrieval of upper atmospheric oxygen airglow and temperature from SCIAMACHY limb observations | Atmospheric Measurement Techniques | 2022 |
| Optical Activity of Spin-Forbidden Electronic Transitions in Metal Complexes from Time-Dependent Density Functional Theory with Spin-Orbit Coupling. | ChemistryOpen | 2022 |
| Microscopic theory of exciton and trion polaritons in doped monolayers of transition metal dichalcogenides | Npj Computational Materials | 2022 |
| Structural Diversity and Superconductivity in S–P–H Ternary Hydrides under Pressure | Journal of Physical Chemistry C | |
| Helical chiral N-heterocyclic carbene ligands in enantioselective gold catalysis. | Chemistry - A European Journal | 2022 |
| Covalency in actinide(iv) hexachlorides in relation to the chlorine K-edge X-ray absorption structure. | Chemical Science | 2022 |
| X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory. | Dalton Transactions | 2022 |
| A multi-objective open vehicle routing problem with overbooking: Exact and heuristic solution approaches for an employee transportation problem | Omega | 2022 |
| Grendel: Bare Metal Provisioning System for High Performance Computing | | 2020 |
| Luminescent Chiral Exciplexes with Sky-Blue and Green Circularly Polarized-Thermally Activated Delayed Fluorescence | Chemistry - A European Journal | 2021 |
| The Impacts of Climate Change and Porous Pavements on Combined Sewer Overflows: A Case Study of the City of Buffalo, New York, USA | Frontiers in Water | 2021 |
| Electronic Structure and Superconductivity of Compressed Metal Tetrahydrides | Chemistry - A European Journal | 2021 |
| Why is the Energy of the Singly Occupied Orbital in Some Radicals below the Highest Occupied Orbital Energy? | Chemistry of Materials | 2021 |
| Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L -edge Puzzle | Chemistry - A European Journal | 2021 |
| Superalkali-Alkalide Interactions and Ion Pairing in Low-Polarity Solvents | Journal of the American Chemical Society | 2021 |
| Fluorides of Silver Under Large Compression* | Chemistry - A European Journal | 2021 |
| Copper-catalyzed enantioselective alkene carboetherification for the synthesis of saturated six-membered cyclic ethers | Chemical Communications | 2021 |
| Axial and helical thermally activated delayed fluorescence bicarbazole emitters: opposite modulation of circularly polarized luminescence through intramolecular charge-transfer dynamics | Journal of Materials Chemistry C | 2021 |
| Theoretical study of the Raman optical activity spectra of with M = Co, Rh | Chirality | 2020 |
| GHub: Building a glaciology gateway to unify a community | Concurrency Computation Practice and Experience | 2020 |
| A Metastable CaSH Phase Composed of HS Honeycomb Sheets that is Superconducting Under Pressure | Journal of Physical Chemistry Letters | 2020 |
| Axially and Helically Chiral Cationic Radical Bicarbazoles: SOMO-HOMO Level Inversion and Chirality Impact on the Stability of Mono- and Diradical Cations | Journal of the American Chemical Society | 2020 |
| Ab Initio Analysis of Metal-Ligand Bonding in An(COT) with An=Th, U in Their Ground- and Core-Excited States | Chemistry - A European Journal | 2020 |
| Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile | Physical Chemistry Chemical Physics | 2019 |
| A First-Principles Exploration of NaxSy Binary Phases at 1 atm and Under Pressure | Crystals | 2019 |
