Mark P. Waller - researchr alias

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Viewing Publication 1 - 10 from 10

2018

Rational Density Functional Selection Using Game TheorySuzanne McAnanama-Brereton, Mark P. Waller. jcisd, 58(1):61-67, 2018. [doi]

Planning chemical syntheses with deep neural networks and symbolic AIMarwin H. S. Segler, Mike Preuss, Mark P. Waller. nature, 555(7698):604-610, 2018. [doi]

Yoink: An interaction-based partitioning APIMin Zheng, Mark P. Waller. jcc, 39(13):799-806, 2018. [doi]

2017

Towards "AlphaChem": Chemical Synthesis Planning with Tree Search and Deep Neural Network PoliciesMarwin H. S. Segler, Mike Preuss, Mark P. Waller. iclr 2017: [doi]

2013

JACOB: An enterprise framework for computational chemistryMark P. Waller, Thomas Dresselhaus, Jack Yang. jcc, 34(16):1420-1428, 2013. [doi]

Revealing noncovalent interactions in quantum crystallography: Taurine revisitedJack Yang, Mark P. Waller. jcc, 34(6):466-470, 2013. [doi]

2012

Assessment of Weak Intermolecular Interactions Across QM/MM Noncovalent BoundariesSadhana Kumbhar, Frank D. Fischer, Mark P. Waller. jcisd, 52(1):93-98, 2012. [doi]

JACOB: A Dynamic Database for Computational Chemistry BenchmarkingJack Yang, Mark P. Waller. jcisd, 52(12):3255-3262, 2012. [doi]

2007

Vibrational corrections to geometries of transition metal complexes from density functional theoryMark P. Waller, Michael Bühl. jcc, 28(9):1531-1537, 2007. [doi]

2006

Hybrid density functional theory for -stacking interactions: Application to benzenes, pyridines, and DNA basesMark P. Waller, Arturo Robertazzi, James A. Platts, David E. Hibbs, Peter A. Williams. jcc, 27(4):491-504, 2006. [doi]

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