Marc J Cawkwell (M J Cawkwell)

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 30

Top Venues

Journal of chemical theory and computation

Journal of chemical information and modeling

Chemical science

The journal of physical chemistry. A

Los Alamos National Laboratory

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Los Alamos National Laboratory Feb 08 2017

United States

Scientist :: T-1: PHYSICS AND CHEMISTRY OF MATERIALS

Publications

Marc J Cawkwell, Virginia W Manner
Properties of Erythritol Tetranitrate from Molecular Dynamics Simulation. The journal of physical chemistry. C, Nanomaterials and interfaces 128 (13) (2024)
Marc J Cawkwell, Virginia W Manner
Properties of Erythritol Tetranitrate from Molecular Dynamics Simulation. The journal of physical chemistry. C, Nanomaterials and interfaces 128 (13) (2024)
Chang Liu, Néstor F Aguirre, Marc J Cawkwell, Enrique R Batista, Ping Yang
Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th-O Case Study. Journal of chemical theory and computation (2024)
Chang Liu, Néstor F Aguirre, Marc J Cawkwell, Enrique R Batista, Ping Yang
Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th-O Case Study. Journal of chemical theory and computation 20 (14) (2024)
Virginia W Manner, Marc J Cawkwell, Kyle D Spielvogel, Douglas G Tasker, John W Rose, Michael Aloi, Robert Tucker, Jeremiah D Moore, Maria C Campbell, Tariq D Aslam
An Integrated Experimental and Modeling Approach for Assessing High-Temperature Decomposition Kinetics of Explosives. Journal of the American Chemical Society (2024)
Chang Liu, Néstor F Aguirre, Marc J Cawkwell, Enrique R Batista, Ping Yang
Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th-O Case Study. Journal of chemical theory and computation 20 (14) (2024)
Chang Liu, Néstor F Aguirre, Marc J Cawkwell, Enrique R Batista, Ping Yang
Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th-O Case Study. Journal of chemical theory and computation 20 (14) (2024)
Nicholas Lease, Kyle D Spielvogel, Jack V Davis, Jeremy T Tisdale, Lisa M Klamborowski, Marc J Cawkwell, Virginia W Manner
Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity. Chemical science 14 (25) (2023)
Frank W Marrs, Jack V Davis, Alexandra C Burch, Geoffrey W Brown, Nicholas Lease, Patricia L Huestis, Marc J Cawkwell, Virginia W Manner
Chemical Descriptors for a Large-Scale Study on Drop-Weight Impact Sensitivity of High Explosives. Journal of chemical information and modeling 63 (3) (2023)
Frank W Marrs, Jack V Davis, Alexandra C Burch, Geoffrey W Brown, Nicholas Lease, Patricia L Huestis, Marc J Cawkwell, Virginia W Manner
Chemical Descriptors for a Large-Scale Study on Drop-Weight Impact Sensitivity of High Explosives. Journal of chemical information and modeling 63 (3) (2023)
Frank W Marrs, Jack V Davis, Alexandra C Burch, Geoffrey W Brown, Nicholas Lease, Patricia L Huestis, Marc J Cawkwell, Virginia W Manner
Chemical Descriptors for a Large-Scale Study on Drop-Weight Impact Sensitivity of High Explosives. Journal of chemical information and modeling 63 (3) (2023)
Nicholas Lease, Kyle D Spielvogel, Jack V Davis, Jeremy T Tisdale, Lisa M Klamborowski, Marc J Cawkwell, Virginia W Manner
Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity. Chemical science 14 (25) (2023)
Frank W Marrs, Jack V Davis, Alexandra C Burch, Geoffrey W Brown, Nicholas Lease, Patricia L Huestis, Marc J Cawkwell, Virginia W Manner
Chemical Descriptors for a Large-Scale Study on Drop-Weight Impact Sensitivity of High Explosives. Journal of chemical information and modeling 63 (3) (2023)
Frank W Marrs, Jack V Davis, Alexandra C Burch, Geoffrey W Brown, Nicholas Lease, Patricia L Huestis, Marc J Cawkwell, Virginia W Manner
Chemical Descriptors for a Large-Scale Study on Drop-Weight Impact Sensitivity of High Explosives. Journal of chemical information and modeling (2023)
Nicholas Lease, Kyle D Spielvogel, Jack V Davis, Jeremy T Tisdale, Lisa M Klamborowski, Marc J Cawkwell, Virginia W Manner
Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity. Chemical science 14 (25) (2023)
Frank W Marrs, Jack V Davis, Alexandra C Burch, Geoffrey W Brown, Nicholas Lease, Patricia L Huestis, Marc J Cawkwell, Virginia W Manner
Chemical Descriptors for a Large-Scale Study on Drop-Weight Impact Sensitivity of High Explosives. Journal of chemical information and modeling (2023)
Nicholas Lease, Lisa M Klamborowski, Romain Perriot, Marc J Cawkwell, Virginia W Manner
Identifying the Molecular Properties that Drive Explosive Sensitivity in a Series of Nitrate Esters. The journal of physical chemistry letters 13 (40) (2022)
Marc J Cawkwell, Jack Davis, Nicholas Lease, Frank W Marrs, Alexandra Burch, Suyana Ferreira, Virginia W Manner
Understanding Explosive Sensitivity with Effective Trigger Linkage Kinetics. ACS physical chemistry Au 2 (5) (2022)
Marc J Cawkwell, Jack Davis, Nicholas Lease, Frank W Marrs, Alexandra Burch, Suyana Ferreira, Virginia W Manner
Understanding Explosive Sensitivity with Effective Trigger Linkage Kinetics. ACS physical chemistry Au 2 (5) (2022)
Marc J Cawkwell, Alexandra C Burch, Suyana R Ferreira, Nicholas Lease, Virginia W Manner
Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory. Journal of chemical information and modeling 61 (7) (2021)
M S Powell, M N Sakano, Marc J Cawkwell, P R Bowlan, K E Brown, C A Bolme, D S Moore, S F Son, A Strachan, S D McGrane
Insight into the Chemistry of PETN Under Shock Compression Through Ultrafast Broadband Mid-Infrared Absorption Spectroscopy. The journal of physical chemistry. A 124 (35) (2020)
Chang Liu, Enrique R Batista, Néstor F Aguirre, Ping Yang, Marc J Cawkwell, Elena Jakubikova
SCC-DFTB Parameters for Fe-C Interactions. The journal of physical chemistry. A 124 (46) (2020)
Rebecca K Carlson, Marc J Cawkwell, Enrique R Batista, Ping Yang
Tight-Binding Modeling of Uranium in an Aqueous Environment. Journal of chemical theory and computation 16 (5) (2020)
Romain Perriot, Marc J Cawkwell, Enrique Martinez, Shawn D McGrane
Reaction Rates in Nitromethane under High Pressure from Density Functional Tight Binding Molecular Dynamics Simulations. The journal of physical chemistry. A 124 (17) (2020)
Néstor F Aguirre, Amanda Morgenstern, Marc J Cawkwell, Enrique R Batista, Ping Yang
Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization. Journal of chemical theory and computation 16 (3) (2020)
Marc J Cawkwell, R Perriot
Transferable density functional tight binding for carbon, hydrogen, nitrogen, and oxygen: Application to shock compression. The Journal of chemical physics 150 (2) (2019)
Marc J Cawkwell, Virginia W Manner
Ranking the Drop-Weight Impact Sensitivity of Common Explosives Using Arrhenius Chemical Rates Computed from Quantum Molecular Dynamics Simulations. The journal of physical chemistry. A 124 (1) (2019)
Virginia W Manner, Marc J Cawkwell, Edward M Kober, Thomas W Myers, Geoff W Brown, Hongzhao Tian, Christopher J Snyder, Romain Perriot, Daniel N Preston
Examining the chemical and structural properties that influence the sensitivity of energetic nitrate esters. Chemical science 9 (15) (2018)
Susan M Mniszewski, Romain Perriot, Emanuel H Rubensson, Christian F A Negre, Marc J Cawkwell, Anders M N Niklasson
Linear Scaling Pseudo Fermi-Operator Expansion for Fractional Occupation. Journal of chemical theory and computation 15 (1) (2018)
A Krishnapriyan, Ping Yang, A M N Niklasson, Marc J Cawkwell
Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen. Journal of chemical theory and computation 13 (12) (2017)

Marc J Cawkwell.css-eqlu8i{font-size:small;padding-left:4px;} (M J Cawkwell)

Publication Activity (10 Years)

Top Topics

Top Venues

Marc J Cawkwell (M J Cawkwell)