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Before2025
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Before 2025 Publications

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Heteroatom-Vacancy Centres in Molecular Nanodiamonds: A Computational Study of Organic Molecules Possessing Triplet Ground States Through σ-Overlap

CM Macarios, J Pittner, VK Prasad, U Fekl

 

Physical Chemistry Chemical Physics 2024, 26 (39), 25412–25417

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VK Prasad, F Cheng, U Fekl, HA Jacobsen 

 

Physical Chemistry Chemical Physics 2024, 26 (5), 4071–4082

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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 2022, 18 (4), 2208–2232

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Performance of Small Basis Set Hartree–Fock Methods for Modeling Non-Covalent Interactions

VK Prasad, A Otero-de-la-Roza, GA DiLabio

 

Electronic Structure 2021, 3 (3), 034007

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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, M Mazzonna, VK Prasad, B Ticconi 

 

Journal of Organic Chemistry 2017, 82 (12), 6133–6141

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Quantitative and Qualitative Analysis of Nitrogen Species in Carbon at the ppm Level

T Yoshii, G Nishikawa, VK Prasad, S Shimizu, R Kawaguchi, R Tang, K Chida, N Sato, R Sakamoto, K Takatani, D Moreno-Rodríguez, P Škorňa, E Scholtzová, RK Szilagyi, H Nishihara 

 

Chem (Cell Press) 2024, 10 (8), 2450–2463

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Development of an Infographic Assignment for an Introductory Chemistry Laboratory Curriculum

VK Prasad, TK Freeman 

 

Journal of Chemical Education 2023, 100 (5), 1926–1933

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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 2022, 18 (1), 151–166

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PEPCONF, a Diverse Data Set of Peptide Conformational Energies

VK Prasad, A Otero-de-la-Roza, GA DiLabio 

 

Scientific Data 2019, 6, 180310

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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 and Design 2017, 17 (1), 146–155

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VK Prasad, A Otero-de-la-Roza, GA DiLabio 

 

Machine Learning: Science and Technology 2024, 5 (1), 015035

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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 2022, 18 (5), 2913–2930

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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 2021, 8, 300

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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 2018, 14 (2), 726–738

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Prasad Research Group

Science B 326

Department of Chemistry

2500 University Drive NW

Calgary, Alberta,

Canada T2N 1N4

© 2024 by Prasad Research Group. All rights reserved.

The University of Calgary, located in the heart of Southern Alberta, both acknowledges and pays tribute to the traditional territories of the peoples of Treaty 7, which include the Blackfoot Confederacy (comprised of the Siksika, the Piikani, and the Kainai First Nations), the Tsuut’ina First Nation, and the Stoney Nakoda (including Chiniki, Bearspaw, and Goodstoney First Nations). The City of Calgary is also home to the Métis Nation of Alberta (Districts 5 and 6).

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