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David H Bross
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Active Thermochemical Tables (ATcT) values based on ver. 1.122 of the Thermochemical Network
B Ruscic, DH Bross
Argonne National Laboratory, 2019
4572019
Explicitly correlated composite thermochemistry of transition metal species
DH Bross, JG Hill, HJ Werner, KA Peterson
The Journal of chemical physics 139 (9), 2013
972013
Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5 p and 6 p elements
DH Bross, KA Peterson
Thom H. Dunning, Jr. A Festschrift from Theoretical Chemistry Accounts, 19-30, 2015
782015
High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency
JH Thorpe, CA Lopez, TL Nguyen, JH Baraban, DH Bross, B Ruscic, ...
The Journal of chemical physics 150 (22), 2019
722019
Thermochemistry
B Ruscic, DH Bross
Computer aided chemical engineering 45, 3-114, 2019
522019
Active thermochemical tables: The adiabatic ionization energy of hydrogen peroxide
PB Changala, TL Nguyen, JH Baraban, GB Ellison, JF Stanton, DH Bross, ...
The Journal of Physical Chemistry A 121 (46), 8799-8806, 2017
382017
Composite thermochemistry of gas phase U (VI)-containing molecules
DH Bross, KA Peterson
The Journal of chemical physics 141 (24), 2014
382014
Thermal decomposition of potential ester biofuels. Part I: methyl acetate and methyl butanoate
JP Porterfield, DH Bross, B Ruscic, JH Thorpe, TL Nguyen, JH Baraban, ...
The Journal of Physical Chemistry A 121 (24), 4658-4677, 2017
372017
Enthalpy of Formation of N2H4 (Hydrazine) Revisited
D Feller, DH Bross, B Ruscic
The Journal of Physical Chemistry A 121 (32), 6187-6198, 2017
352017
Substitution reactions in the pyrolysis of acetone revealed through a modeling, experiment, theory paradigm
DP Zaleski, R Sivaramakrishnan, HR Weller, NA Seifert, DH Bross, ...
Journal of the American Chemical Society 143 (8), 3124-3142, 2021
342021
A vacuum ultraviolet laser pulsed field ionization-photoion study of methane (CH 4): determination of the appearance energy of methylium from methane with unprecedented …
YC Chang, B Xiong, DH Bross, B Ruscic, CY Ng
Physical Chemistry Chemical Physics 19 (14), 9592-9605, 2017
242017
Active Thermochemical Tables (ATcT) values based on ver. 1.122 of the Thermochemical Network, 2016, available at ATcT. anl. gov
B Ruscic, DH Bross
This article is licensed under a Creative Commons Attribution 3, 2021
212021
Unimolecular reaction of methyl isocyanide to acetonitrile: A high-level theoretical study
TL Nguyen, JH Thorpe, DH Bross, B Ruscic, JF Stanton
The Journal of Physical Chemistry Letters 9 (10), 2532-2538, 2018
212018
Theoretical spectroscopy study of the low-lying electronic states of UX and UX+, X= F and Cl
DH Bross, KA Peterson
The Journal of chemical physics 143 (18), 2015
192015
Elaborated thermochemical treatment of HF, CO, N2, and H2O: Insight into HEAT and its extensions
JH Thorpe, JL Kilburn, D Feller, PB Changala, DH Bross, B Ruscic, ...
The Journal of Chemical Physics 155 (18), 2021
182021
Active Thermochemical Tables (ATcT) values based on version 1.122 of the Thermochemical Network, 2016
B Ruscic, DH Bross
available at ATcT. anl. gov, 0
15
Spectroscopic and Theoretical Studies of UN and UN+
SR Battey, DH Bross, KA Peterson, TD Persinger, RA VanGundy, ...
The Journal of Chemical Physics 152 (9), 2020
142020
Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH3, and methylene, CH2, corrected for nonrigid rotor and …
B Ruscic, DH Bross
Molecular Physics 119 (21-22), e1969046, 2021
132021
Active Thermochemical Tables (ATcT) Values Based on ver. 1.122 q of the Thermochemical Network; Argonne National Laboratory: Lemont, IL, USA, 2021
B Ruscic, DH Bross
available at ATcT. anl. gov, 2023
122023
Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom
DH Bross, P Parmar, KA Peterson
The Journal of chemical physics 143 (18), 2015
122015
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Articles 1–20