S. Shil, D. Bhattacharya, A. Misra, L. Bytautas,
“Antiaromatic Molecules as Magnetic Couplers: A Computational Quest”
The Journal of Physical Chemistry A 128, 815-828 (2024).
L. Bytautas, D. J. Klein, D. Tzeli, M. Ferrer, J. Elguero, I. Alkorta,
J. M. Oliva-Enrich, “Progress in Electronic-Structure Based Computational
Methods: From Small Molecules to Large Molecular Systems of Biological
Significance” Frontiers in Computational Chemistry, vol. 6, Book series,
Pages: 235-284 (2022).
D. J. Klein, M. Ferrer, J. Elguero, L. Bytautas, J. M. Oliva-Enrich, “Huckel model
for planar boranes” Theoretical Chemistry Accounts, volume 140, 55 (2021).
D. J. Klein, Y. P. Ortiz, L. Bytautas, “Conjugated-carbon nanostructures:
Emergencies” International Journal of Quantum Chemistry,
(https://doi.org/10.1002/qua.26367) online publication on August 12, 2020.
Laimutis Bytautas and Jorge Dukelsky, “Seniority based energy renormalization group
(Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential
energy surfaces.” Computational and Theoretical Chemistry, Volume 1141, 1 October
2018, Pages 74-88 (2018).
D. Bhattacharya, S. Shil, A. Misra, L. Bytautas, D. J. Klein, “Toward Molecular Magnets
of Organic Origin via Anion-π Interaction Involving m-aminyl diradical: A Theoretical
Study “ The Journal of Physical Chemistry A 120, 9117-9130 (2016).
L. Bytautas, G. E. Scuseria, K. Ruedenberg, “Seniority number description of potential
energy surfaces: symmetric dissociation of water, N2, C2, and Be2”. Journal of Chemical
Physics 143, 094105 (2015).
D. Bhattacharya, S. Shil, A. Misra, L. Bytautas, D. J. Klein “Photomagnetic and Non
Linear Optical Properties in cis-trans Green Fluoroprotein Chromophore Coupled Bis-Imino
Nitroxide Diradicals.“ International Journal of Quantum Chemistry 115, 1561 (2015).
D. Bhattacharya, S. Shil, A. Misra, L. Bytautas, D. J. Klein “Borazine: spin blocker
or not? “
Phys. Chem. Chem. Phys. 17, 14223 (2015).
L. Bytautas, C. A. Jiménez-Hoyos, R. Rodríguez-Guzmán and G. E. Scuseria
“Potential energy curves for Mo2: multi-component symmetry-projected Hartree–Fock
and beyond.”
Molecular Physics 112, 1938 (2014).
L. Bytautas, “Stability of dimethylmercury and related mercury-containing compounds
with respect to selected chemical species found in aqueous environment.”
Croatica Chemica Acta 86, 453 (2013).
L. Bytautas, N. Matsunaga, G. E. Scuseria, K. Ruedenberg, “Accurate potential energy
curve for B2. Ab initio elucidation of the experimentally elusive ground state rotation-vibration
spectrum.” Journal of Physical Chemistry A, 116, 1717 (2012).
L. Bytautas, T. M. Henderson, C. A. Jiménez-Hoyos, J. Ellis and G. E. Scuseria
“Seniority and orbital symmetry as tools for establishing a full configuration interaction
hierarchy.”
Journal of Chemical Physics 135, 044119 (2011).
L. Bytautas, N. Matsunaga, K. Ruedenberg
“Accurate ab initio Potential Energy Curve of O2. II. Core-valence Correlations, Relativistic
Contributions and the Vibrational-Rotation Spectrum.”
Journal of Chemical Physics 132, 074307 (2010).
L. Bytautas, K. Ruedenberg
“Ab initio potential energy curve of F2. IV. Transition from the covalent to the van
der Waals region: Competition between multipolar and correlation forces.”
Journal of Chemical Physics 130, 204101 (2009).
L. Bytautas, K. Ruedenberg
“Correlation Energy and Dispersion Interaction in the ab initio Potential Energy Curve
of the Neon Dimer.”
Journal of Chemical Physics 128, 214308 (2008).
L. Bytautas, N. Matsunaga, T. Nagata, M. S. Gordon, K. Ruedenberg
“Accurate ab initio Potential Energy Curve of F2. III. The Vibration Rotation Spectrum.”
Journal of Chemical Physics 127, 204313 (2007).
L. Bytautas, K. Ruedenberg
“Correlation Energy Extrapolation by Intrinsic Scaling. IV. Accurate Binding Energies
of the Homonuclear Diatomic Molecules Carbon, Nitrogen, Oxygen and Fluorine.”
Journal of Chemical Physics 122, 154110 (2005).
W. C. Lu, C. Z.Wang, M. W. Schmidt, L. Bytautas, K. M. Ho, K. Ruedenberg
“Molecule Intrinsic Minimal Basis Sets.I. Exact Resolution of Ab initio Optimized
Molecular Orbitals in terms of deformed Atomic Minimal-Basis Orbitals.”
Journal of Chemical Physics 120, 2629 (2004).
L. Bytautas, D. J. Klein, T. G. Schmalz
“All acyclic hydrocarbons: formula periodic table and property overlap plots via chemical
combinatorics.”
New Journal of Chemistry
24, 329 (2000).
L. Bytautas, D. J. Klein, M. Randić and T. Pisanski
“Foldedness in Linear Polymers: A Difference between Graphical and Euclidean Distances.”
DIMACS Series in Discrete Mathematics and Theoretical Computer Science 51, 39 (2000).
D. J. Klein and L. Bytautas
“Graphitic Edges and Unpaired pi-electron Spins.”
Journal of Physical Chemistry A 103, 5196 (1999).
L. Bytautas and D. J. Klein
“Symmetry Aspects of Nonrigid Molecules and Transition Structures in Chemical Reactions.”
International Journal of Quantum Chem. 70, 205 (1998).
