Before2025

Before 2025 Publications

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

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 2024, 26 (5), 4071–4082

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

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

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

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

Development of an Infographic Assignment for an Introductory Chemistry Laboratory Curriculum

VK Prasad, TK Freeman

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

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

PEPCONF, a Diverse Data Set of Peptide Conformational Energies

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

Scientific Data 2019, 6, 180310

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

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 2024, 5 (1), 015035

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

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

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

Prasad Research Group

Before 2025 Publications

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

Applications of Noisy Quantum Computing and Quantum Error Mitigation to “Adamantaneland”: A Benchmarking Study for Quantum Chemistry

Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree–Fock Methods Corrected with Atom-Centered Potentials

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

Hydrogen Atom Transfer (HAT) Processes Promoted by the Quinolinimide-N-oxyl Radical. A Kinetic and Theoretical Study

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

Development of an Infographic Assignment for an Introductory Chemistry Laboratory Curriculum

BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials

PEPCONF, a Diverse Data Set of Peptide Conformational Energies

Molecular Engineering of Triphenylamine Based Aggregation Enhanced Emissive Fluorophore: Structure-Dependent Mechanochromism and Self-Reversible Fluorescence Switching

Bridging the Gap Between High-Level Quantum Chemical Methods and Deep Learning Models

Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials

BSE49, a Diverse, High-Quality Benchmark Dataset of Separation Energies of Chemical Bonds

Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree–Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems

Prasad
Research
Group