Vladimir Mandelshtam
Biography
Vladimir Mandelshtam, Ph.D., is a professor in the Department of Chemistry at UC Irvine. He received a Ph.D. from the Institute of Spectroscopy, Academy of Sciences of the USSR, in 1991, where his thesis focused on the physical properties of clusters through numerical simulations. Mandelshtam joined UC Irvine as Assistant Researcher in 1997, advancing to Assistant Professor in 1998, Associate Professor in 2003, and Professor in 2007. He was awarded an Alfred P. Sloan Research Fellowship from 2002 to 2004.
Mandelshtam's research centers on developing computational and theoretical methods for quantum dynamics and statistical mechanics. He is mostly known for developing the Filter Diagonalization Method, a spectral analysis technique with applications to NMR data processing and quantum dynamics calculations. His work spans computational studies of thermodynamic properties of molecular and atomic clusters with a focus on nuclear quantum effects, numerical methods of spectral analysis, quantum scattering, and semiclassical methods. He has also developed approaches including the Variational Gaussian Wavepacket method and self-consistent phonons methods for studying many-body quantum systems. His most recent work involves the development of a novel coarse-graining approach in Statistical Mechanics.
Mandelshtam has been the sole principal investigator on multiple NSF grants totaling over $2.5 million from 1998 to 2024. He has supervised nine Ph.D. students to completion and mentored three postdoctoral researchers. His publications have received 8,067 citations with an h-index of 44 according to Google Scholar as of September 2026. He has contributed to the development of open-source software tools, including incorporating his methods into GMIN and DOSYToolbox programs used by the research community.
Return to topEducation
- Ph.D. in Physical Properties of Clusters, Institute of Spectroscopy, Academy of Sciences of the USSR, 1991
- M.S. in Physical Chemistry, Moscow Institute of Steel and Alloys, 1987
Distinctions
- Churchill College By-Fellowship, 2008
- MSRI Research Professorship, 2003
- Alfred P. Sloan Research Fellowship, 2002-2004
- Emerson Fellowship, 1997-1998
- Faculty Career Development Award, 1999, 2001
Areas of Expertise
- Computational Quantum Chemistry
- Cluster Thermodynamic Properties
- Spectral Analysis Numerical Methods
- Filter Diagonalization Techniques
- Diffusion Monte Carlo Simulations
- Self-Consistent Phonons Calculations
- Variational Gaussian Wavepacket Dynamics
Recent Publications
- J. V. M. Pimentel , V. A. Mandelshtam, “Coarse-grained free energy surface with implicit nuclear quantum effects: Benzene clusters”, Journal of Physical Chemistry A, vol. 130, pp. 5108–5114, 2026.
- J. V. M. Pimentel, V. A. Mandelshtam, “From all-atom to rigid monomer treatment of molecular clusters” (opens in new tab), Journal of Chemical Physics, vol. 162, pp. 214101, 2025.
- J. V. M. Pimentel, V. A. Mandelshtam, “A computationally efficient subspace harmonic relaxation algorithm for coarse-graining of molecular systems with nearly exact thermodynamic consistency” (opens in new tab), J. Chem. Phys., Communication, vol. 163, pp. 131101, 2025.
- C. Schiltz, D. Rappoport, V.A. Mandelshtam, “AI-SCP: Implementation of the self-consistent phonons method with ab initio potentials (AI-SCP)” (opens in new tab), Journal of Chemical Physics, vol. 158, pp. 194801, 2023.
- S.W. Flynn, V.A. Mandelshtam, “Molecular spectra calculations using an optimized quasi-regular Gaussian basis and the collocation method” (opens in new tab), Journal of Chemical Theory and Computation, vol. 17, pp. 7169-7177, 2021.
- B.H. Kohno, V.A. Mandelshtam, “The Loss of Size Sensitivity in para-Hydrogen Clusters Due to the Strong Quantum Delocalization” (opens in new tab), Journal of Physical Chemistry A, vol. 124, pp. 8766-8777, 2020.
- B.H. Kohno, J.D. Mallory, V.A. Mandelshtam, “Magic numbers, quantum delocalization, and orientational disordering in anionic hydrogen and deuterium clusters” (opens in new tab), Journal of Chemical Physics, vol. 150, pp. 204305, 2019.
- S.W. Flynn, V.A. Mandelshtam, “Sampling general distributions with quasi-regular grids: Application to the vibrational spectra calculations” (opens in new tab), J. Chem. Phys., Communication, vol. 151, pp. 241105, 2019.
- J.D. Mallory, V.A. Mandelshtam, “Nuclear Quantum Effects and Thermodynamic Properties for Small (H2O)₁₋₂₁X⁻ Clusters (X⁻ = F⁻, Cl⁻, Br⁻, I⁻)” (opens in new tab), Journal of Physical Chemistry A, vol. 122, pp. 4167-4180, 2018.
- J.D. Mallory, V.A. Mandelshtam, “Quantum-induced solid-solid transitions and melting in the Lennard-Jones LJ₃₈ cluster” (opens in new tab), Journal of Chemical Physics, vol. 149, pp. 104305, 2018.
- A. J. Shaka, Vladimir A. Mandelshtam, “The Filter Diagonalization Method” (opens in new tab), Fast NMR Data Acquisition: Beyond the Fourier Transform, Royal Society of Chemistry Publishing, vol. 2017-January, pp. 60-95, 2017.
- S.E. Brown, A.W. Gotz, X. Cheng, R.P. Steele, V.A. Mandelshtam, F. Paesani, “Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy” (opens in new tab), Journal of the American Chemical Society, vol. 139, pp. 7082-7088, 2017.
- J.D. Mallory, V.A. Mandelshtam, “Quantum Melting and Isotope Effects from Diffusion Monte Carlo Studies of p-H₂ Clusters” (opens in new tab), Journal of Physical Chemistry A, vol. 121, pp. 6341-6348, 2017.
- J.D. Mallory, V.A. Mandelshtam, “Diffusion Monte Carlo studies of MB-pol (H₂O)₂₋₆ and (D₂O)₂₋₆ clusters: Structures and binding energies” (opens in new tab), Journal of Chemical Physics, vol. 145, pp. 064308, 2016.
Most Cited Publications
- V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, H. Reisler, “Reconstruction of abel-transformable images: The Gaussian basis-set expansion abel transform method” (opens in new tab), Review of Scientific Instruments, vol. 73, pp. 2634-2642, 2002.
- V. A. Mandelshtam, H. S. Taylor, “Harmonic inversion of time signals and its applications” (opens in new tab), Journal of Chemical Physics, vol. 107, pp. 6756-69, 1997.
- Mandelshtam V.A., Ravuri T.R., Taylor H.S., “Calculation of the density of resonance states using the stabilization method” (opens in new tab), Physical Review Letters, vol. 70, pp. 1932-1935, 1993.
- V.A. Mandelshtam, H.S. Taylor, “A simple recursion polynomial expansion of the Green's function with absorbing boundary conditions. Application to the reactive scattering” (opens in new tab), Journal of Chemical Physics, vol. 103, pp. 2903-07, 1995.
- Mandelshtam V.A., Taylor H.S., “Spectral projection approach to the quantum scattering calculations” (opens in new tab), Journal of Chemical Physics, vol. 102, pp. 7390-7399, 1995.
- V. A. Mandelshtam, H. S. Taylor, “A low-storage filter diagonalization method for quantum eigenenergy calculation or for spectral analysis of time signals” (opens in new tab), Journal of Chemical Physics, vol. 106, pp. 5085-90, 1997.
- V. A. Mandelshtam, “FDM: the Filter Diagonalization Method for data processing in NMR experiments” (opens in new tab), Progress in Nuclear Magnetic Resonance Spectroscopy, vol. 38, pp. 159-196, 2001.
- V.A. Mandelshtam, T.P. Grozdanov, H.S. Taylor, “Bound states and resonances of the hydroperoxyl radical HO₂. An accurate quantum mechanical calculation using filter diagonalization” (opens in new tab), Journal of Chemical Physics, vol. 103, pp. 10074-84, 1995.
- V. A. Mandelshtam, H. S. Taylor, “Spectral analysis of time correlation function for a dissipative dynamical system using filter diagonalization. Application to calculation of unimolecular decay rates” (opens in new tab), Physical Review Letters, vol. 78, pp. 3274-77, 1997.
- T.P. Grozdanov, V.A. Mandelshtam, H.S. Taylor, “Recursion polynomial expansion of the Green's function with absorbing boundary conditions. Calculation of resonances of HCO by filter diagonalization” (opens in new tab), Journal of Chemical Physics, vol. 103, pp. 7990-95, 1995.
- J. V. M. Pimentel, V. A. Mandelshtam, “Coarse-grained free energy surface with implicit nuclear quantum effects: Benzene clusters”, J. Phys. Chem. A, vol. 130, pp. 5108–5114, 2026.
Contact Information
Email: mandelsh@uci.edu
Address: 2103 Natural Sciences II, Irvine, CA 92697-2025
Return to topThis profile was created with the help of AI.
Last updated on 10/2/2026.