| Molecular Engineering of Triphenylamine Based Aggregation Enhanced Emissive Fluorophore: Structure-Dependent Mechanochromism and Self-Reversible Fluorescence Switching PS Hariharan, VK Prasad, S Nandi, A Anoop, D Moon, SP Anthony Crystal Growth & Design 17 (1), 146-155, 2016 | 79 | 2016 |
| BH9, a new comprehensive benchmark data set for barrier heights and reaction energies: assessment of density functional approximations and basis set incompleteness potentials VK Prasad, Z Pei, S Edelmann, A Otero-de-la-Roza, GA DiLabio Journal of chemical theory and computation 18 (1), 151-166, 2021 | 34 | 2021 |
| PEPCONF, a diverse data set of peptide conformational energies VK Prasad, A Otero-de-la-Roza, GA DiLabio Scientific Data 6, 180310, 2019 | 29 | 2019 |
| Hydrogen Atom Transfer (HAT) Processes Promoted by the Quinolinimide-N-oxyl Radical. A Kinetic and Theoretical Study GA DiLabio, P Franchi, O Lanzalunga, A Lapi, F Lucarini, M Lucarini, ... The Journal of organic chemistry 82 (12), 6133-6141, 2017 | 29 | 2017 |
| Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree–Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems VK Prasad, A Otero-de-la-Roza, GA DiLabio Journal of chemical theory and computation 14 (2), 726-738, 2018 | 23 | 2018 |
| BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds VK Prasad, MH Khalilian, A Otero-de-la-Roza, GA DiLabio Scientific data 8 (1), 300, 2021 | 10 | 2021 |
| Fast and accurate quantum mechanical modeling of large molecular systems using small basis set Hartree–Fock methods corrected with atom-centered potentials VK Prasad, A Otero-de-la-Roza, GA DiLabio Journal of Chemical Theory and Computation 18 (4), 2208-2232, 2022 | 8 | 2022 |
| Performance of small basis set Hartree–Fock methods for modeling non-covalent interactions V Kumar Prasad, A Otero-de-la-Roza, G A. DiLabio Electronic Structure 3 (3), 034007, 2021 | 8 | 2021 |
| Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials VK Prasad, A Otero-de-la-Roza, GA DiLabio Journal of Chemical Theory and Computation 18 (5), 2913-2930, 2022 | 6 | 2022 |
| Applications of noisy quantum computing and quantum error mitigation to “adamantaneland”: a benchmarking study for quantum chemistry VK Prasad, F Cheng, U Fekl, HA Jacobsen Physical Chemistry Chemical Physics 26 (5), 4071-4082, 2024 | 1 | 2024 |
| Development of an Infographic Assignment for an Introductory Chemistry Laboratory Curriculum VK Prasad, TK Freeman Journal of Chemical Education, 2023 | 1 | 2023 |
| Bridging the Gap Between High-Level Quantum Chemical Methods and Deep Learning Models VK Prasad, A Otero-de-la-Roza, GA DiLabio Machine Learning: Science and Technology 5 (1), 015035, 2024 | | 2024 |
| Development of atom-centered potentials for efficient and accurate electronic structure modeling of large molecular systems VK Prasad University of British Columbia, 2021 | | 2021 |
Gino DiLabioUniversity of British ColumbiaDirección de correo verificada de ubc.ca
