Shavitt Memorial Festschrift Collection

ISSN: 1432-881X (Print) 1432-2234 (Online)

In this topical collection (31 articles)

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  1. No Access

    Regular Article

    Spin–orbit DFT with analytic gradients and applications to heavy element compounds

    Zhiyong Zhang Article:1588

  2. No Access

    Regular Article

    Massively parallel spin–orbit configuration interaction

    Jeffrey L. Tilson, Walter C. Ermler Article:1564

  3. No Access

    Regular Article

    Aspects of size extensivity in unitary group adapted multi-reference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices

    Rahul Maitra, Debalina Sinha, Sangita Sen… Article:1522

  4. No Access

    Regular Article

    Construction of complex STO-NG basis sets by the method of least squares and their applications

    Rei Matsuzaki, Shigeko Asai, C. William McCurdy… Article:1521

  5. No Access

    Regular Article

    Mechanisms of f–f hypersensitive transition intensities of lanthanide trihalide molecules: a spin–orbit configuration interaction study

    Miho Hatanaka, Satoshi Yabushita Article:1517

  6. No Access

    Regular Article

    Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods

    Ajith Perera, Robert W. Molt Jr., Victor F. Lotrich… Article:1514

  7. No Access

    Regular Article

    Anchoring the potential energy surface for the Br + H2O → HBr + OH reaction

    Meiling Zhang, Yanjun Hao, Yundong Guo, Yaoming Xie… Article:1513

  8. No Access

    Regular Article

    Wave function analysis with Shavitt graph density in the graphically contracted function method

    Gergely Gidofalvi, Scott R. Brozell, Ron Shepard Article:1512

  9. No Access

    Regular Article

    A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory

    Shawn Horn, Felix Plasser, Thomas Müller, Florian Libisch… Article:1511

  10. No Access

    Regular Article

    Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning

    Aaron M. Virshup, Benjamin G. Levine, Todd J. Martínez Article:1506

  11. No Access

    Regular Article

    The second-order Ehrenfest method

    Morgane Vacher, David Mendive-Tapia, Michael J. Bearpark… Article:1505

  12. No Access

    Regular Article

    Theoretical studies of the excited states of p-cyanophenylalanine and comparisons with the natural amino acids phenylalanine and tyrosine

    Stephen L. Meloni, Spiridoula Matsika Article:1497

  13. Regular Article

    Biconfluent Heun equation in quantum chemistry: Harmonium and related systems

    Jacek Karwowski, Henryk A. Witek Article:1494
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  14. Regular Article

    Why edge inversion? Theoretical characterization of the bonding in the transition states for inversion in F n NH(3−n) and FnPH(3−n) (n = 0–3)

    Lu T. Xu, Tyler Y. Takeshita, Thom H. Dunning Jr. Article:1493
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  15. No Access

    Regular Article

    Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method

    Nicholas C. Rubin, David A. Mazziotti Article:1492

  16. No Access

    Regular Article

    Anomeric effects in fluoro and trifluoromethyl piperidines: a computational study of conformational preferences and hydration

    Nathan D. Erxleben, Gary S. Kedziora, Joseph J. Urban Article:1491

  17. No Access

    Overview

    Isaiah Shavitt: Computational chemistry pioneer

    S. C. Zimmerman, R. M. Pitzer Article:1488

  18. No Access

    Regular Article

    Finite-temperature full configuration interaction

    Zhuangfei Kou, So Hirata Article:1487

  19. No Access

    Regular Article

    A Hirshfeld interpretation of the charge, spin distribution and polarity of the dipole moment of the open shell \( \left( {^{3} \Sigma^{ - } } \right) \) phosphorus halides: PF and PCl

    James F. Harrison Article:1486

  20. No Access

    Regular Article

    Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories

    Amir Karton, Li-Juan Yu, Manoj K. Kesharwani… Article:1483
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