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Disambiguation of "Roitberg, Adrian E."

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Comment on ä minimal implementation of the AMBER-GAUSSIAN interface for Ab Initio QM/MM-MD simulation".

, , , , , , and . J. Comput. Chem., 33 (19): 1643-1644 (2012)

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Adrian E Raftery

Adrian E Andermatt

Adrian E Raftery

Adrian E Wettstein

Ursula E E Köhler

 

Other publications of authors with the same name

Coherent exciton-vibrational dynamics and energy transfer in conjugated organics, , , , , , , , , and . Nature Communications, 9 (1): 2316-- (2018)Comment on ä minimal implementation of the AMBER-GAUSSIAN interface for Ab Initio QM/MM-MD simulation"., , , , , , and . J. Comput. Chem., 33 (19): 1643-1644 (2012)Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type., , and . J. Comput. Chem., 34 (15): 1283-1290 (2013)Fitting of Dihedral Terms in Classical Force Fields as an Analytic Linear Least-Squares Problem., and . Journal of Chemical Information and Modeling, 54 (7): 1978-1986 (2014)ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules, , and . Scientific Data, (December 2017)ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules., , and . CoRR, (2017)pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4., , , and . PLoS Comput. Biol., (2012)Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials., , , and . J. Chem. Inf. Model., 62 (22): 5373-5382 (2022)Less is more: sampling chemical space with active learning., , , , and . CoRR, (2018)