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Profile Summary

Wahyu Dita Saputri is a researcher and member of the Quantum Simulation research group. She primarily uses computational simulation and modeling techniques in the material and chemical sciences. Her research employs advanced quantum mechanical/molecular mechanical molecular dynamics (QM/MM MD) to simulate her system. For this purpose, she uses the ab initio method, utilizing Hartree Fock (HF), Møller–Plesset (MP) perturbation theory, and Density Functional Tight Binding (DFTB). Additionally, she is currently working on molecular dynamics simulation in biochemistry systems.

Academic Degrees

  • Dr. | Department of Chemistry, Universitas Gadjah Mada, Indonesia.
  • S.Si. / B. Sc. | Department of Chemistry, Universitas Brawijaya, Indonesia.

Work Experience

  • 2023-present, Senior Researcher, BRIN Research Center for Quantum Physics, Indonesia.
  • 2022-2023, Researcher, BRIN Research Center for Quantum Physics, Indonesia.
  • 2021-2022, Researcher, BRIN Research Center for Physics, Indonesia.
  • 2019-2021, Ernst-Mach Postdoctoral Fellow, Institut für Allgemeine, Anorganische und Theoretische Chemie, Universität Innsbruck, Austria.

Selected Publications

  • L. A. Marlina, A. S. Hutama, S. N. Zanah, M. F. Pradipta, W. J. Sari, W. D. Saputri, “Performance of density functional theory for calculating the electronic, static, and dynamic nonlinear optical properties of asymmetric (3E,5E)-3,5-dibenzylidene-piperidin-4-one derivatives” Opt. Quant. Electron 55, 1081 (2023).
  • W. D. Saputri, H. D. Pranowo, T. S. Hofer, “Can’t we negotiate the importance of electron correlation? HF vs RIMP2 in ab initio quantum mechanical charge field molecular dynamics simulations of Cu+ in pure liquid ammonia“, J. Mol. Liq. 347, 118286 (2022).
  • D. Werner, D. H. Apaydin, D. Wielend, K. Geistlinger, W. D. Saputri, U. J. Griesser, E. Dražević, T. S. Hofer, and E. Portenkirchner, “Analysis of the Ordering Effects in Anthraquinone Thin Films and Its Potential Application for Sodium Ion Batteries“, J. Phys. Chem. C 125, 3745 (2021).
  • W. D. Saputri, S. S. Sulaiman, F. R. Sari, S. Sudiono, H. D. Pranowo, M. Saleh, and T. S. Hofer, “Co3+ and Ir3+ in Pure Liquid Ammonia: Structure and Dynamics from Ab Initio Quantum Mechanical Charge Field Molecular Dynamics“, J. Mol. Liq. 306, 112205 (2020).
  • W. D. Saputri, K. Wijaya, H. D. Pranowo, and T. S. Hofer, “The Jahn-Teller Effect in Mixed Aqueous Solution: The Solvation of Cu2+ in 18.6% Aqueous Ammonia Obtained from Ab Initio Quantum Mechanical Charge Field Molecular Dynamics“, Pure Appl. Chem. 92, 1553 (2019).