All Stories

  1. Breaking the 1 cm –1 Discrepancy with Experiment Limit in First-Principles Calculations of Water Dimer Vibration–Rotation–Tunneling Spectra

    Article • The Journal of Physical Chemistry Letters, October 2025, American Chemical Society (ACS)

    Tucker Carrington

  2. A numerically exact calculation of vibration–rotation–tunneling levels of water dimer on a new accurate potential energy surface: Achieving sub-cm−1 accuracy from the terahertz to the infrared

    Article • The Journal of Chemical Physics, October 2025, American Institute of Physics

    Tucker Carrington

  3. Circumventing problems introduced by matrix asymmetry in collocation calculations of vibrational spectra by exploiting near symmetry

    Article • The Journal of Chemical Physics, August 2025, American Institute of Physics

    Tucker Carrington

  4. A numerically exact calculation of vibration-rotation-tunnelling levels of water dimer on a new accurate potential energy surface: achieving sub-cm−1 accuracy from the terahertz to the infrared

    Article • June 2025, American Chemical Society (ACS)

    Tucker Carrington

  5. Circumventing problems introduced by matrix asymmetry in collocation calculations of vibrational spectra by exploiting near symmetry

    Article • June 2025, American Chemical Society (ACS)

    Tucker Carrington

  6. Using a basis of products of contracted intra-molecular and contracted inter-molecular functions to compute the rovibrational spectrum of H2O–HF

    Article • The Journal of Chemical Physics, April 2025, American Institute of Physics

    Tucker Carrington

  7. Using nested tensor train contracted basis functions with group theoretical techniques to compute (ro)-vibrational spectra of molecules with non-Abelian groups

    Article • The Journal of Chemical Physics, July 2024, American Institute of Physics

    Tucker Carrington

  8. Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces

    Article • The Journal of Chemical Physics, June 2024, American Institute of Physics

    Tucker Carrington, Robert Wodraszka

  9. Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces

    Article • April 2024, American Chemical Society (ACS)

    Tucker Carrington

  10. A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Tucker Carrington

  11. Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree

    Article • The Journal of Chemical Physics, June 2023, American Institute of Physics

    Tucker Carrington

  12. Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: Avoiding quadrature

    Article • The Journal of Chemical Physics, April 2023, American Institute of Physics

    Tucker Carrington

  13. Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: avoiding quadrature

    Article • April 2023, American Chemical Society (ACS)

    Tucker Carrington

  14. Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: avoiding quadrature

    Article • March 2023, American Chemical Society (ACS)

    Tucker Carrington

  15. Using Collocation to Solve the Schrödinger Equation

    Article • Journal of Chemical Theory and Computation, March 2023, American Chemical Society (ACS)

    Tucker Carrington

  16. A local Gaussian Processes method for fitting potential surfaces that obviates the need to invert large matrices

    Article • Journal of Molecular Spectroscopy, March 2023, Elsevier

    Tucker Carrington

  17. Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions

    Article • The Journal of Chemical Physics, February 2023, American Institute of Physics

    Tucker Carrington

  18. Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: avoiding quadrature

    Article • February 2023, American Chemical Society (ACS)

    Tucker Carrington

  19. A local Gaussian Processes method for fitting potential surfaces that obviates the need to invert large matrices

    Article • February 2023, American Chemical Society (ACS)

    Tucker Carrington

  20. Computing excited OH stretch states of water dimer in 12-D using contracted intermolecular and intramolecular basis functions

    Article • December 2022, American Chemical Society (ACS)

    Tucker Carrington

  21. Computational study of the rovibrational spectrum of H ...

    Article • Journal of Molecular Spectroscopy, February 2022, Elsevier

    Tucker Carrington

  22. Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank

    Article • The Journal of Chemical Physics, December 2021, American Institute of Physics

    Tucker Carrington

  23. Computational study of the rovibrational spectrum of H2O-HF

    Article • December 2021, American Chemical Society (ACS)

    Tucker Carrington

  24. Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank

    Article • October 2021, American Chemical Society (ACS)

    Tucker Carrington

  25. Efficiently transforming from values of a function on a sparse grid to basis coefficients

    Article • October 2021, American Chemical Society (ACS)

    Tucker Carrington

  26. Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH4–H2O

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Tucker Carrington

  27. A rectangular collocation multi-configuration time-dependent Hartree (MCTDH) approach with time-independent points for calculations on general potential energy surfaces

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Robert Wodraszka, Tucker Carrington

  28. Neural Network Potential Energy Surfaces for Small Molecules and Reactions

    Article • Chemical Reviews, October 2020, American Chemical Society (ACS)

    Tucker Carrington

  29. A variational calculation of vibrational levels of vinyl radical

    Article • The Journal of Chemical Physics, May 2020, American Institute of Physics

    Tucker Carrington

  30. A Collocation-Based Multi-Configuration Time-Dependent Hartree Method Using Mode Combination and Improved Relaxation

    Article • February 2020, American Chemical Society (ACS)

    Tucker Carrington

  31. Computational study of the rovibrational spectrum of CO2–N2

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Tucker Carrington

  32. Computational study of the ro-vibrational spectrum of CO–CO2

    Article • The Journal of Chemical Physics, August 2019, American Institute of Physics

    Tucker Carrington

  33. Using quadrature and an iterative eigensolver to compute fine-structure ro-vibrational levels of Van der Waals complexes: NH(Σ−3)–He, O2(Σg−3)–Ar, and O2(Σg−3)–He

    Article • The Journal of Chemical Physics, August 2019, American Institute of Physics

    Tucker Carrington

  34. Computational Study of the Ro-Vibrational Spectrum of CO-CO2

    Article • July 2019, American Chemical Society (ACS)

    Tucker Carrington

  35. Using collocation and a hierarchical basis to solve the vibrational Schrödinger equation

    Article • The Journal of Chemical Physics, May 2019, American Institute of Physics

    Tucker Carrington

  36. A pruned collocation-based multiconfiguration time-dependent Hartree approach using a Smolyak grid for solving the Schrödinger equation with a general potential energy surface

    Article • The Journal of Chemical Physics, April 2019, American Institute of Physics

    Tucker Carrington, Robert Wodraszka

  37. Using rectangular collocation with finite difference derivatives to solve electronic Schrödinger equation

    Article • The Journal of Chemical Physics, November 2018, American Institute of Physics

    Tucker Carrington

  38. Two new methods for computing vibrational energy levels

    Article • Canadian Journal of Chemistry, June 2015, Canadian Science Publishing

    Tucker Carrington

  39. Computing polarizabilities without a Hamiltonian matrix

    Article • Chemical Physics Letters, February 2012, Elsevier

    Tucker Carrington

  40. Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D

    Article • The Journal of Chemical Physics, February 2011, American Institute of Physics

    Tucker Carrington

  41. Theoretical study of the rovibrational spectrum of H2O–H2

    Article • The Journal of Chemical Physics, January 2011, American Institute of Physics

    Tucker Carrington

  42. Theoretical study of the rovibrational spectrum of He2–OCS

    Article • Canadian Journal of Chemistry, August 2010, Canadian Science Publishing

    Tucker Carrington

  43. Nonproduct quadrature grids for solving the vibrational Schrödinger equation

    Article • The Journal of Chemical Physics, November 2009, American Institute of Physics

    Tucker Carrington

  44. An improved neural network method for solving the Schrödinger equation

    Article • Canadian Journal of Chemistry, July 2009, Canadian Science Publishing

    Tucker Carrington

  45. Vibrational energy levels of CH5+

    Article • The Journal of Chemical Physics, December 2008, American Institute of Physics

    Tucker Carrington

  46. Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions

    Article • The Journal of Chemical Physics, July 2007, American Institute of Physics

    Tucker Carrington

  47. Using neural networks to represent potential surfaces as sums of products

    Article • The Journal of Chemical Physics, November 2006, American Institute of Physics

    Tucker Carrington

  48. Methods for calculating vibrational energy levels

    Article • Canadian Journal of Chemistry, June 2004, Canadian Science Publishing

    Tucker Carrington

  49. Using C3v symmetry with polyspherical coordinates for methane

    Article • The Journal of Chemical Physics, July 2003, American Institute of Physics

    Tucker Carrington

  50. Semiclassically optimized complex absorbing potentials of polynomial form. I. Pure imaginary case

    Article • The Journal of Chemical Physics, January 2003, American Institute of Physics

    Tucker Carrington

  51. Discrete variable representations of complicated kinetic energy operators

    Article • The Journal of Chemical Physics, July 1994, American Institute of Physics

    Tucker Carrington

  52. Perturbation theory for bending potentials

    Article • Molecular Physics, August 1990, Taylor & Francis

    Tucker Carrington