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Jonathan Mullin
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NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 2020
5202020
Accurate Methods for Large Molecular Systems†
MS Gordon, JM Mullin, SR Pruitt, LB Roskop, LV Slipchenko, JA Boatz
The Journal of Physical Chemistry B 113 (29), 9646-9663, 2009
2222009
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
1872020
Self-assembly and photopolymerization of sub-2 nm one-dimensional organic nanostructures on graphene
A Deshpande, CH Sham, JMP Alaboson, JM Mullin, GC Schatz, ...
Journal of the American Chemical Society 134 (40), 16759-16764, 2012
822012
Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies
JM Mullin, LB Roskop, SR Pruitt, MA Collins, MS Gordon
The Journal of Physical Chemistry A 113 (37), 10040-10049, 2009
732009
Alanine: Then there was water
JM Mullin, MS Gordon
The Journal of Physical Chemistry B 113 (25), 8657-8669, 2009
702009
Combined quantum mechanics (TDDFT) and classical electrodynamics (Mie theory) methods for calculating surface enhanced Raman and hyper-Raman spectra
J Mullin, N Valley, MG Blaber, GC Schatz
The Journal of Physical Chemistry A 116 (38), 9574-9581, 2012
522012
Combined linear response quantum mechanics and classical electrodynamics (QM/ED) method for the calculation of surface-enhanced Raman spectra
J Mullin, GC Schatz
The Journal of Physical Chemistry A 116 (8), 1931-1938, 2012
432012
Water and alanine: From puddles (32) to ponds (49)
JM Mullin, MS Gordon
The Journal of Physical Chemistry B 113 (43), 14413-14420, 2009
362009
Time-dependent density functional methods for surface enhanced Raman scattering (SERS) studies
JM Mullin, J Autschbach, GC Schatz
Computational and Theoretical Chemistry 987, 32-41, 2012
342012
Vibrational spectroscopy for glycine adsorbed on silicon clusters: Harmonic and anharmonic calculations for models of the Si (1 0 0)-2× 1 surface
D Shemesh, J Mullin, MS Gordon, RB Gerber
Chemical Physics 347 (1-3), 218-228, 2008
302008
Iowa State University
MW Schmidt, KK Baldridge, JA Boatz, ST Elbert, MS Gordon, JH Jensen, ...
J. Comp. Chem 14, 1347, 1993
22*1993
High-velocity collisions of nanodiamond
DF Johnson, JM Mullin, WD Mattson
The Journal of Physical Chemistry C 121 (2), 1140-1145, 2017
112017
Cyber intrusion detection using natural language processing on windows event logs
K Steverson, C Carlin, J Mullin, M Ahiskali
2021 International Conference on Military Communication and Information …, 2021
72021
Advancing the research and development of assured artificial intelligence and machine learning capabilities
TJ Shipp, DJ Clouse, MJ De Lucia, MB Ahiskali, K Steverson, JM Mullin, ...
arXiv preprint arXiv:2009.13250, 2020
52020
Adversarial robustness for machine learning cyber defenses using log data
K Steverson, J Mullin, M Ahiskali
arXiv preprint arXiv:2007.14983, 2020
22020
Slicing, dicing, washing, evolving. All in the name of capturing an electron (or two).
J Mullin
12009
Autonomous cyber warfare agents: dynamic reinforcement learning for defensive cyber operations
DA Bierbrauer, RM Schabinger, C Carlin, J Mullin, JA Pavlik, ND Bastian
Artificial Intelligence and Machine Learning for Multi-Domain Operations …, 2023
2023
Large DFT: to 100 K atoms and beyond
J Mullin
APS March Meeting Abstracts 2016, S22. 002, 2016
2016
Simulated Shockwaves in Nanoparticles Embedded Energetics
W Mattson, D Johnson, J Mullin
APS Shock Compression of Condensed Matter Meeting Abstracts, V5. 005, 2015
2015
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Articles 1–20