نتائج البحث - "Bross, David H."

المساهمون: U.S. Department of Energy, Basic Energy Sciences, National Nuclear Security Administration, Chemical Sciences, Geosciences, and Biosciences Division, Office of Science

المصدر: Proceedings of the Combustion Institute ; volume 37, issue 1, page 315-322 ; ISSN 1540-7489

الاتاحة: http://dx.doi.org/10.1016/j.proci.2018.05.028
https://api.elsevier.com/content/article/PII:S1540748918300294?httpAccept=text/xml
https://api.elsevier.com/content/article/PII:S1540748918300294?httpAccept=text/plain

View record in BASE

10

Academic Journal

Sub 20 cm −1 computational prediction of the CH bond energy – a case of systematic error in computational thermochemistry

المؤلفون: Thorpe, James H., Feller, David, Bross, David H., Ruscic, Branko, Stanton, John F.

المساهمون: U.S. Department of Energy, National Science Foundation

المصدر: Physical Chemistry Chemical Physics ; volume 25, issue 32, page 21162-21172 ; ISSN 1463-9076 1463-9084

الاتاحة: http://dx.doi.org/10.1039/d2cp03964h
http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP03964H

View record in BASE

11

Academic Journal

Pynta─An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics

المؤلفون: Johnson, Matthew S., Gierada, Maciej, Hermes, Eric D., Bross, David H., Sargsyan, Khachik, Najm, Habib N., Zádor, Judit

المساهمون: Basic Energy Sciences

المصدر: Journal of Chemical Information and Modeling ; volume 63, issue 16, page 5153-5168 ; ISSN 1549-9596 1549-960X

الاتاحة: http://dx.doi.org/10.1021/acs.jcim.3c00948
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00948

View record in BASE

12

Academic Journal

Active Thermochemical Tables: Enthalpies of Formation of Bromo- and Iodo-Methanes, Ethenes and Ethynes

المؤلفون: Bross, David H., Bacskay, George B., Peterson, Kirk A., Ruscic, Branko

المساهمون: Basic Energy Sciences

المصدر: The Journal of Physical Chemistry A ; volume 127, issue 3, page 704-723 ; ISSN 1089-5639 1520-5215

الاتاحة: http://dx.doi.org/10.1021/acs.jpca.2c07897
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c07897

View record in BASE

13

Pynta - An automated workflow for calculation of surface and gas-surface kinetics

المؤلفون: Johnson, Matthew S., Gierada, Maciej, Hermes, Eric D., Bross, David H., Sargsyan, Khachik, Najm, Habib N., Zador, Judit

المساهمون: Basic Energy Sciences

الاتاحة: http://dx.doi.org/10.26434/chemrxiv-2023-2xpfq
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/647114454f8b1884b755bc5a/original/pynta-an-automated-workflow-for-calculation-of-surface-and-gas-surface-kinetics.pdf

View record in BASE

14

Academic Journal

Methanediol from cloud-processed formaldehyde is only a minor source of atmospheric formic acid.

المؤلفون: Thanh Lam Nguyen, Peeters, Jozef, Müller, Jean-François, Perera, Ajith, Bross, David H., Ruscic, Branko, Stanton, John F.

المصدر: Proceedings of the National Academy of Sciences of the United States of America; 11/28/2023, Vol. 120 Issue 48, p1-S24, 86p

مصطلحات موضوعية: FORMIC acid, HENRY'S law, FORMALDEHYDE, GAS phase reactions, HYDROXYL group

Full Text Finder

15

Academic Journal

Sub 20 cm⁻¹ computational prediction of the CH bond energy – a case of systematic error in computational thermochemistry.

المؤلفون: Thorpe, James H., Feller, David, Bross, David H., Ruscic, Branko, Stanton, John F.

المصدر: Physical Chemistry Chemical Physics (PCCP); 8/28/2023, Vol. 25 Issue 32, p21162-21172, 11p

16

Academic Journal

High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency.

المؤلفون: Thorpe, James H., Lopez, Chris A., Nguyen, Thanh Lam, Baraban, Joshua H., Bross, David H., Ruscic, Branko, Stanton, John F.

المصدر: Journal of Chemical Physics; 6/14/2019, Vol. 150 Issue 22, pN.PAG-N.PAG, 16p, 1 Diagram, 8 Charts, 1 Graph

مصطلحات موضوعية: THERMOCHEMISTRY, CHEMICAL models, CHEMICAL kinetics, HEAT of formation, ATOMIZATION

17

Academic Journal

Mechanism, thermochemistry, and kinetics of the reversible reactions: C 2 H 3 + H 2 ⇌ C 2 H 4 + H ⇌ C 2 H 5

المؤلفون: Nguyen, Thanh Lam, Bross, David H., Ruscic, Branko, Ellison, G. Barney, Stanton, John F.

المساهمون: U.S. Department of Energy

المصدر: Faraday Discussions ; volume 238, page 405-430 ; ISSN 1359-6640 1364-5498

الاتاحة: http://dx.doi.org/10.1039/d1fd00124h
http://pubs.rsc.org/en/content/articlepdf/2022/FD/D1FD00124H

View record in BASE

18

Academic Journal

Configuration Space Integration for Adsorbate Partition Functions: The Effect of Anharmonicity on the Thermophysical Properties of CO–Pt(111) and CH 3 OH–Cu(111)

المؤلفون: Blöndal, Katrín, Sargsyan, Khachik, Bross, David H., Ruscic, Branko, Goldsmith, C. Franklin

المساهمون: Basic Energy Sciences

المصدر: ACS Catalysis ; volume 13, issue 1, page 19-32 ; ISSN 2155-5435 2155-5435

الاتاحة: http://dx.doi.org/10.1021/acscatal.2c04246
https://pubs.acs.org/doi/pdf/10.1021/acscatal.2c04246

View record in BASE

19

Academic Journal

Configuration Space Integration for Adsorbate Partition Functions: The Effect of Anharmonicity on the Thermophysical Properties of CO–Pt(111) and CH3OH–Cu(111).

المؤلفون: Blöndal, Katrín, Sargsyan, Khachik, Bross, David H., Ruscic, Branko, Goldsmith, C. Franklin

المصدر: ACS Catalysis; 1/6/2023, Vol. 13 Issue 1, p19-32, 14p

20

Academic Journal

Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH 3 , and methylene, CH 2 , corrected for nonrigid rotor and anharmonic oscillator effects

المؤلفون: Ruscic, Branko, Bross, David H.

المساهمون: U.S. Department of Energy, Division of Chemical Sciences, Geosciences and Biosciences, Argonne National Laboratory, Gas-Phase Chemical Physics Program, Computational Chemical Sciences Program

المصدر: Molecular Physics ; volume 119, issue 21-22 ; ISSN 0026-8976 1362-3028

الاتاحة: http://dx.doi.org/10.1080/00268976.2021.1969046
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2021.1969046

View record in BASE

تنقيح النتائج