MultiWell Literature Citation

Please cite the following papers to acknowledge results obtained using this version of the MultiWell Program Suite:

For citing basic MultiWell package

(a) J. R. Barker, T. L. Nguyen, J. F. Stanton, C. Aieta, M. Ceotto, F. Gabas, T. J. D. Kumar, C. G. L. Li, L. L. Lohr, A. Maranzana, N. F. Ortiz, J. M. Preses, J. M. Simmie, J. A. Sonk, and P. J. Stimac; MultiWell-<version> Software Suite; J. R. Barker, University of Michigan, Ann Arbor, Michigan, USA, <year>; https://multiwell.engin.umich.edu.

b) John R. Barker, Int. J. Chem. Kinetics, 33, 232-45 (2001).

c) John R. Barker, Int. J. Chem. Kinetics, 41, 748-763 (2009).

Additional references for bdens

References (a) through (c), above, plus …
d) M. Basire, P. Parneix, and F. Calvo, J. Chem. Phys. 129, 081101 (2008).
e) F. Wang and D. P. Landau, Phys. Rev. Letters 86, 2050 (2001).
f) Thanh Lam Nguyen and John R. Barker, J. Phys. Chem. A., 114, 3718–3730 (2010).

Additional references for paradensum

References (a) through (f), above, plus…
g) C. Aieta, F. Gabas, and M. Ceotto, J. Phys. Chem. A, DOI: 10.1021/acs.jpca.5b12364 (2016).

References for sctst

References (a) through (c), above, plus…

h) W. H. Miller, J. Chem. Phys. 62, 1899 (1975).
i) W. H. Miller, Faraday Discuss. Chem. Soc. 62, 40 (1977).
j) W. H. Miller, R. Hernandez, N. C. Handy, D. Jayatilaka, and A. Willets, Chem. Phys. Letters 172, 62 (1990).
k) R. Hernandez and W. H. Miller, Chem. Phys. Lett. 214 (2), 129 (1993).
l) T. L. Nguyen, J. F. Stanton, and J. R. Barker, Chem. Phys. Letters 499, 9 (2010).
m) T. L. Nguyen, J. F. Stanton, and J. R. Barker, J. Phys. Chem. A 115, 5118 (2011).

References for parsctst

References (a) through (c) and (h) through (m), plus…

n) C. Aieta, F. Gabas, and M. Ceotto, J. Chem. Theory Comput. 2019, 15, 2142−2153. DOI: 10.1021/acs.jctc.8b01286

References for program TS

Reference (a), above, plus …

(o) “TS is a chemical kinetic program that solves a two-dimensional master-equation for gas-phase reactions in parallel using the Steady-State approach. It is developed, implemented, and maintained by T. L. Nguyen and J. F. Stanton, version 01-03-2017.”

(p) T. L. Nguyen and J. F. Stanton, A Steady-State Approximation to the Two-Dimensional Master Equation for Chemical Kinetics Calculations, J. Phys. Chem. A 119, 7627-7636 (2015).

About the Authors

JOHN BARKER wrote or contributed to most of the codes. The original set of codes was based on his 1983 paper and subsequent developments.

LAM NGUYEN installed a method for using quantum eigenvalues for hindered internal rotations, wrote a code for computing the effective mass of large amplitude motions, and helped in developing codes for non-separable vibrations, and semi-classical transition state theory (SCTST). In addition, he and JOHN STANTON are responsible for the code TS.

JOHN STANTON was a key participant in implementing semi-classical transition state theory and vibrational anharmonicities in his quantum chemistry code CFOUR. He and LAM NGUYEN also are responsible for the codes TS and pTDME.

CHIARA AIETA, FABIO GABAS, and MICHELE CEOTTO (Università degli Studi di Milano) developed paradensum and parsctst, parallelized codes for computing sums and densities of states and SCTST rate constants for fully coupled vibrational models. GIACOMO MANDELLI, LUCA CORNEO, CHIARA AIETA, and MICHELE CEOTTO (Università degli Studi di Milano) developed the fdacc script.

DHILIP KUMAR wrote several scripts for automatically using output files from electronic structure programs to build input/output files.

COLLIN LI wrote much of the code for program bdens.

LARRY LOHR contributed to the development of hindered rotor subroutines.

ANDREA MARANZANA (University of Turin) contributed codes for automatically generating input files for the MultiWell Suite from output files produced in quantum chemical calculations.

NICK ORTIZ (as an undergraduate student) wrote most of the code for MOMINERT.

JACK PRESES (Brookhaven Nat’l Lab.) added several helpful features.

JOHN SIMMIE (Galway, Ireland) is helping to maintain and extend the MultiWell Thermodynamics Database.

JASON SONK wrote most of the code for ktools and has contributed to other codes as well.

PHIL STIMAC implemented 1-dimensional quantum tunneling via an unsymmetrical Eckart barrier in the multiwell master equation code.