Ludwik Adamowicz

About

Ludwik Adamowicz is a professor at the University of Arizona, affiliated with the Department of Chemistry and Biochemistry. He holds a Master of Science degree from Warsaw University (1973) and a Ph.D. from the Institute of Physical Chemistry of the Polish Academy of Sciences (1977). His research has been focused on the development and application of quantum chemical theoretical methods for more accurate determination of the stationary and dynamic quantum states of molecular systems. His work encompasses theory formulation, computational implementation, and application calculations, with recent progress in computational capabilities enabling the employment of new theoretical techniques to larger polyatomic molecules. This progress leads to more reliable predictions of molecular properties and structures, contributing significantly to the fields of biophysics, chemical physics, materials, polymer chemistry, nucleic acids, and genomes, as well as spectroscopy, molecular structure, theory, modeling, and simulation.

Research topics

• Computer Science
• Physics
• Physical chemistry
• Computational chemistry
• Atomic physics
• Chemistry
• Quantum mechanics
• Thermodynamics
• Materials science

Selected publications

• Calculated Relative Thermodynamic Stabilities of the Gd@C₈₂ Isomers

  ECS Journal of Solid State Science and Technology · 2021 · 22 citations

  Senior authorCorresponding

  Relative equilibrium populations of the IPR (isolated-pentagon-rule) isomers of Gd@C 82 under the high-temperature synthetic conditions are calculated. The calculations are based on the Gibbs energy derived using characteristics from the density functional theory calculations (B3LYP/3-21G ∼ SDD entropy term, B2PLYPD/6-31+G* ∼ SDD energetics). In agreement with observations, Gd@ C 2 v (9)-C 82 is the prevailing isomer while Gd@ C s ( c ; 6)-C 82 is predicted as a minor species.

  DOI

• Computer program ATOM-MOL-nonBO for performing calculations of ground and excited states of atoms and molecules without assuming the Born–Oppenheimer approximation using all-particle complex explicitly correlated Gaussian functions

  The Journal of Chemical Physics · 2020 · 20 citations

  Senior authorCorresponding

  In this work, we describe a computer program called ATOM-MOL-nonBO for performing bound state calculations of small atoms and molecules without assuming the Born-Oppenheimer approximation. All particles forming the systems, electrons and nuclei, are treated on equal footing. The wave functions of the bound states are expanded in terms of all-particle one-center complex explicitly correlated Gaussian functions multiplied by Cartesian angular factors. As these Gaussian functions are eigenfunctions…

  DOI

• Gaussians for Electronic and Rovibrational Quantum Dynamics

  The Journal of Physical Chemistry A · 2024-04-30 · 6 citations

  articleOpen access

  The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wave packets that generally will have components of electronic and dissociation continua as well as bound-state contributions. The conceptually most straightforward way to overcome this challenge is to treat the electronic and nuclear degrees of freedom on equal quantum-mechanical footing by not inv…

  PublisherOA PDFDOI

• Stacked and covalently bonded MoS2-nucleobase complexes: A first-principles study

  Chemical Physics Letters · 2024-04-15 · 5 citations

  articleSenior author
  PublisherDOI

• Photoluminescent MoS2 quantum dots surrounded by nucleotides: an experimental and theoretical study

  Journal of Nanoparticle Research · 2024-10-01 · 4 citations

  articleOpen accessSenior author
  PublisherOA PDFDOI

Recent grants

• A multireference coupled-cluster method for ground and excited states calculations of interstellar molecules

  NSF · $435k · 2019–2025

• U.S.-Poland Cooperative Research: Relativistic Molecular Quantum Mechanics Calculations without the Non-Born-Oppenheimer Approximation

  NSF · $39k · 2003–2007

• Rigorous Non-Born-Oppenheimer Variational Calculations of H3+ and Its Isotopomers

  NSF · $370k · 2005–2009

Frequent coauthors

• S. G. Stepanian

  B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine

  276 shared

• Monika Stanke

  Nicolaus Copernicus University

  145 shared

• Sergiy Bubin

  Nazarbayev University

  124 shared

• Zdeněk Slanina

  111 shared

• Guido Maes

  KU Leuven

  93 shared

• Johan Smets

  Procter & Gamble (Belgium)

  91 shared

• V. А. Karachevtsev

  84 shared

• Filip Uhlı́k

  Charles University

  75 shared

Similar researchers at University of Arizona

• Jean-Luc Brédash-175
• Doug Loyh-56
• Dominic McGrathh-35