| Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2 H Goel, ZW Windom, AA Jackson, N Rai Journal of computational chemistry 39 (8), 397-406, 2018 | 17 | 2018 |
| Vapor liquid equilibria of hydrofluorocarbons using dispersion-corrected and nonlocal density functionals H Goel, CL Butler, ZW Windom, N Rai Journal of chemical theory and computation 12 (7), 3295-3304, 2016 | 14 | 2016 |
| CO2 sorption in triethyl (butyl) phosphonium 2-cyanopyrrolide ionic liquid via first principles simulations H Goel, ZW Windom, AA Jackson, N Rai Journal of Molecular Liquids 292, 111323, 2019 | 12 | 2019 |
| Phase equilibria and condensed phase properties of fluorinated alkanes via first principles simulations H Goel, ZW Windom, CL Butler, N Rai ChemistrySelect 2 (36), 11969-11976, 2017 | 8 | 2017 |
| Benchmarking isotropic hyperfine coupling constants using (QTP) DFT functionals and coupled cluster theory ZW Windom, A Perera, RJ Bartlett The Journal of Chemical Physics 156 (9), 2022 | 5 | 2022 |
| Understanding speciation and solvation of glyphosate from first principles simulations ZW Windom, M Datta, MM Huda, MA Sabuj, N Rai Journal of Molecular Liquids 365, 120154, 2022 | 4 | 2022 |
| Examining fundamental and excitation gaps at the thermodynamic limit: A combined (QTP) DFT and coupled cluster study on trans-polyacetylene and polyacene ZW Windom, A Perera, RJ Bartlett The Journal of Chemical Physics 156 (20), 2022 | 4 | 2022 |
| A new" gold standard": perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing ZW Windom, D Claudino, RJ Bartlett arXiv preprint arXiv:2401.06036, 2024 | 1 | 2024 |
| A comparison of QTP functionals against coupled-cluster methods for EAs of small organic molecules A Pavlicek, ZW Windom, A Perera, RJ Bartlett The Journal of Chemical Physics 160 (1), 2024 | 1 | 2024 |
| On the iterative diagonalization of matrices in quantum chemistry: Reconciling preconditioner design with Brillouin–Wigner perturbation theory ZW Windom, RJ Bartlett The Journal of Chemical Physics 158 (13), 2023 | 1 | 2023 |
| Ab Initio Molecular Dynamics Simulations to Understand Speciation and Solvation Structure of Common Herbicides ZW Windom Mississippi State University, 2018 | 1 | 2018 |
| An assessment of frozen natural orbitals and band gaps using equation of motion coupled cluster theory: a case study on polyacene and trans-polyacetylene ZW Windom, AV Lam, A Perera, RJ Bartlett arXiv preprint arXiv:2402.08776, 2024 | | 2024 |
| Understanding Condensed Phase Structure and Dynamics of Herbicides Using First Principle Molecular Dynamics Simulations M Datta, Z Windom, N Rai 2018 AIChE Annual Meeting, 2018 | | 2018 |
| Accuracy of Density Functional Theory to Predict Vapor-Liquid Equilibria N Rai, H Goel, Z Windom, C Butler, A Jackson, A Taconi, B Ellis APS March Meeting Abstracts 2017, K26. 007, 2017 | | 2017 |
| Suitability of dispersion-corrected and nonlocal density functionals for predicting vapor-liquid equilibra H Goel, Z Windom, C Butler, N Rai ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016 | | 2016 |
Neeraj RaiMississippi State UniversityVerified email at che.msstate.edu
