Personal information

Emails & domains

Verified email domains

Other IDs

Loop profile: 1075156

Activities

Collapse all

Works (23)

Effect of Impurities on the Redox Properties of Goethite

Environmental Science & Technology
2025-04-20 | Journal article
DOI: 10.1021/acs.est.4c13480
Contributors: Drew E. Latta; Sebastian T. Mergelsberg; Duo Song; Eric J. Bylaska; Michelle M. Scherer; Bryanna Popejoy; Sarah A. Saslow; Jeffrey G. Catalano; Eugene S. Ilton
Source: check_circle
Crossref

Electronic structure simulations in the cloud computing environment

The Journal of Chemical Physics
2024-10-21 | Journal article
DOI: 10.1063/5.0226437
Contributors: Eric J. Bylaska; Ajay Panyala; Nicholas P. Bauman; Bo Peng; Himadri Pathak; Daniel Mejia-Rodriguez; Niranjan Govind; David B. Williams-Young; Edoardo Aprà; Abhishek Bagusetty et al.
Source: check_circle
Crossref

Experimental and Computational Study of Pyrogenic Carbonaceous Matter Facilitated Hydrolysis of 2,4-Dinitroanisole (DNAN)

Environmental Science & Technology
2024-05-28 | Journal article
DOI: 10.1021/acs.est.4c01069
Contributors: Nourin I. Seenthia; Eric J. Bylaska; Joseph J. Pignatello; Paul G. Tratnyek; Samuel A. Beal; Wenqing Xu
Source: check_circle
Crossref

Assessing Gas-Phase Ion Reactivity of 50 Elements with NO and the Direct Application for 239Pu in Complex Matrices Using ICP-MS/MS

Analytical Chemistry
2024-04-16 | Journal article
DOI: 10.1021/acs.analchem.3c04774
Contributors: Kirby P. Hobbs; Amanda D. French; Kali M. Melby; Eric J. Bylaska; Khadouja Harouaka; Richard M Cox; Isaac J. Arnquist; Chelsie L. Beck
Source: check_circle
Crossref

Role of Dynamic Polarization Interactions in the Electrical Double Layer at Calcite (104) Interfaces with Aqueous Solutions

The Journal of Physical Chemistry C
2024-04-04 | Journal article
DOI: 10.1021/acs.jpcc.3c07837
Contributors: Duo Song; Eric J. Bylaska; Kevin M. Rosso; Maria L. Sushko
Source: check_circle
Crossref

Development and application of hybrid AIMD/cDFT simulations for atomic-to-mesoscale chemistry

The Journal of Chemical Physics
2024-02-14 | Journal article
DOI: 10.1063/5.0190686
Contributors: Duo Song; Eric J. Bylaska; Maria L. Sushko; Kevin M. Rosso
Source: check_circle
Crossref

NWChem: Recent and Ongoing Developments

Journal of Chemical Theory and Computation
2023-10-24 | Journal article
DOI: 10.1021/acs.jctc.3c00421
Contributors: Daniel Mejia-Rodriguez; Edoardo Aprà; Jochen Autschbach; Nicholas P. Bauman; Eric J. Bylaska; Niranjan Govind; Jeff R. Hammond; Karol Kowalski; Alexander Kunitsa; Ajay Panyala et al.
Source: check_circle
Crossref

Degradation of Chloroform by Zerovalent Iron: Effects of Mechanochemical Sulfidation and Nitridation on the Kinetics and Mechanism

Environmental Science & Technology
2023-07-04 | Journal article
DOI: 10.1021/acs.est.3c02039
Contributors: Li Gong; Jingting Chen; Yao Hu; Kai He; Eric J. Bylaska; Paul G. Tratnyek; Feng He
Source: check_circle
Crossref

Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN)

The Journal of Physical Chemistry A
2022-12-08 | Journal article
DOI: 10.1021/acs.jpca.2c06014
Contributors: Eric J. Bylaska; Paul G. Tratnyek; Tifany L. Torralba-Sanchez; Kyle C. Edwards; David A. Dixon; Joseph J. Pignatello; Wenqing Xu
Source: check_circle
Crossref

Pentavalent Uranium Incorporated in the Structure of Proterozoic Hematite

Environmental Science & Technology
2022-08-16 | Journal article
DOI: 10.1021/acs.est.2c02113
Contributors: Eugene S. Ilton; Richard N. Collins; Cristiana L. Ciobanu; Nigel J. Cook; Max Verdugo-Ihl; Ashley D. Slattery; David J. Paterson; Sebastian T. Mergelsberg; Eric J. Bylaska; Kathy Ehrig
Source: check_circle
Crossref

Effect of Temperature on Local Hydration of Zn in Hematite

ACS Earth and Space Chemistry
2022-03-17 | Journal article
DOI: 10.1021/acsearthspacechem.1c00375
Contributors: Sebastian T. Mergelsberg; Sarah A. Saslow; Eric J. Bylaska; Eugene S. Ilton
Source: check_circle
Crossref

Resolving Configurational Disorder for Impurities in a Low-Entropy Phase

The Journal of Physical Chemistry Letters
2021-06-24 | Journal article
DOI: 10.1021/acs.jpclett.1c01218
Contributors: Sebastian T. Mergelsberg; Micah Prange; Duo Song; Eric J. Bylaska; Sarah A. Saslow; Jeffrey G. Catalano; Eugene S. Ilton
Source: check_circle
Crossref

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

Chemical Reviews
2021-04-28 | Journal article
DOI: 10.1021/acs.chemrev.0c00998
Contributors: Karol Kowalski; Raymond Bair; Nicholas P. Bauman; Jeffery S. Boschen; Eric J. Bylaska; Jeff Daily; Wibe A. de Jong; Thom Dunning, Jr.; Niranjan Govind; Robert J. Harrison et al.
Source: check_circle
Crossref

Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States

Journal of Chemical Theory and Computation
2021-01-12 | Journal article
DOI: 10.1021/acs.jctc.0c00909
Contributors: Nicholas P. Bauman; Hongbin Liu; Eric J. Bylaska; Sriram Krishnamoorthy; Guang Hao Low; Christopher E. Granade; Nathan Wiebe; Nathan A. Baker; Bo Peng; Martin Roetteler et al.
Source: check_circle
Crossref

Reduction of 1,2,3-trichloropropane (TCP): pathways and mechanisms from computational chemistry calculations

Environmental Science: Processes & Impacts
2020 | Journal article
DOI: 10.1039/C9EM00557A
Contributors: Tifany L. Torralba-Sanchez; Eric J. Bylaska; Alexandra J. Salter-Blanc; Douglas E. Meisenheimer; Molly A. Lyon; Paul G. Tratnyek
Source: check_circle
Crossref

Using Atom Dynamics to Map the Defect Structure Around an Impurity in Nano-Hematite

The Journal of Physical Chemistry Letters
2020-12-17 | Journal article
DOI: 10.1021/acs.jpclett.0c02798
Contributors: Eugene S. Ilton; Libor Kovarik; Elias Nakouzi; Sebastian T. Mergelsberg; Martin E. McBriarty; Eric J. Bylaska
Source: check_circle
Crossref

NWChem: Past, present, and future

The Journal of Chemical Physics
2020-05-14 | Journal article
DOI: 10.1063/5.0004997
Contributors: E. Aprà; E. J. Bylaska; W. A. de Jong; N. Govind; K. Kowalski; T. P. Straatsma; M. Valiev; H. J. J. van Dam; Y. Alexeev; J. Anchell et al.
Source: check_circle
Crossref

Association of Defects and Zinc in Hematite

Environmental Science & Technology
2019-12-03 | Journal article
DOI: 10.1021/acs.est.9b04323
Contributors: Eric J. Bylaska; Jeffrey G. Catalano; Sebastian T. Mergelsberg; Sarah A. Saslow; Odeta Qafoku; Micah P. Prange; Eugene S. Ilton
Source: check_circle
Crossref

Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms

The Journal of Chemical Physics
2019-07-07 | Journal article
DOI: 10.1063/1.5094643
Contributors: Nicholas P. Bauman; Eric J. Bylaska; Sriram Krishnamoorthy; Guang Hao Low; Nathan Wiebe; Christopher E. Granade; Martin Roetteler; Matthias Troyer; Karol Kowalski
Source: check_circle
Crossref

Time Domain Simulations of Single Molecule Raman Scattering

The Journal of Physical Chemistry A
2018-09-20 | Journal article
DOI: 10.1021/acs.jpca.8b05912
Contributors: Edoardo Aprà; Ashish Bhattarai; Kevin T. Crampton; Eric J. Bylaska; Niranjan Govind; Wayne P. Hess; Patrick Z. El-Khoury
Source: check_circle
Crossref

Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides

Journal of Chemical Theory and Computation
2018-08-14 | Journal article
DOI: 10.1021/acs.jctc.7b01180
Contributors: Eric J. Bylaska; Kevin Rosso
Source: check_circle
Crossref

Iron Vacancies Accommodate Uranyl Incorporation into Hematite

Environmental Science & Technology
2018-06-05 | Journal article
DOI: 10.1021/acs.est.8b00297
Contributors: Martin E. McBriarty; Sebastien Kerisit; Eric J. Bylaska; Samuel Shaw; Katherine Morris; Eugene S. Ilton
Source: check_circle
Crossref

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

Geochemical Transactions
2017-12 | Journal article
DOI: 10.1186/s12932-017-0040-5
Contributors: Ying Chen; Eric J. Bylaska; John H. Weare
Source: check_circle
Crossref

Peer review (34 reviews for 14 publications/grants)

Review activity for ACS earth and space chemistry. (1)
Review activity for Computer physics communications. (2)
Review activity for Environmental science & technology letters. (1)
Review activity for Environmental science & technology. (6)
Review activity for Geochimica et cosmochimica acta. (1)
Review activity for Inorganic chemistry. (5)
Review activity for Journal of chemical information and modeling. (2)
Review activity for Journal of chemical physics. (2)
Review activity for Journal of chemical theory and computation : (6)
Review activity for Journal of physical chemistry. (2)
Review activity for Materials theory. (1)
Review activity for npj computational materials. (1)
Review activity for The journal of physical chemistry letters. (1)
Review activity for The journal of physical chemistry. (3)
How many people are using ORCID?