AutoMeKin2021: An open‐source program for automated reaction discovery
Martínez‐Núñez, Emilio, Barnes, George L., Glowacki, David R., Kopec, Sabine, Peláez, Daniel, Rodríguez, Aurelio, Rodríguez‐Fernández, Roberto, Shannon, Robin J., Stewart, James J. P., Tahoces, Pablo G., Vazquez, Saulo A.
Published in Journal of computational chemistry (30.10.2021)
Published in Journal of computational chemistry (30.10.2021)
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RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
Rocha, Gerd B., Freire, Ricardo O., Simas, Alfredo M., Stewart, James J. P.
Published in Journal of computational chemistry (30.07.2006)
Published in Journal of computational chemistry (30.07.2006)
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Insights into colour-tuning of chlorophyll optical response in green plants
Jornet-Somoza, Joaquim, Alberdi-Rodriguez, Joseba, Milne, Bruce F, Andrade, Xavier, Marques, Miguel A L, Nogueira, Fernando, Oliveira, Micael J T, Stewart, James J P, Rubio, Angel
Published in Physical chemistry chemical physics : PCCP (01.01.2015)
Published in Physical chemistry chemical physics : PCCP (01.01.2015)
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High-Throughput Calculations of Molecular Properties in the MedeA Environment: Accuracy of PM7 in Predicting Vibrational Frequencies, Ideal Gas Entropies, Heat Capacities, and Gibbs Free Energies of Organic Molecules
Rozanska, Xavier, Stewart, James J. P, Ungerer, Philippe, Leblanc, Benoit, Freeman, Clive, Saxe, Paul, Wimmer, Erich
Published in Journal of chemical and engineering data (09.10.2014)
Published in Journal of chemical and engineering data (09.10.2014)
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Experimental and computational snapshots of C-C bond formation in a C-nucleoside synthase
Li, Wenbo, Girt, Georgina C, Radadiya, Ashish, Stewart, James J P, Richards, Nigel G J, Naismith, James H
Published in Open biology (01.01.2023)
Published in Open biology (01.01.2023)
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A comparison of X-ray and calculated structures of the enzyme MTH1
Ryan, Hannah, Carter, Megan, Stenmark, Pål, Stewart, James J. P., Braun-Sand, Sonja B.
Published in Journal of molecular modeling (01.07.2016)
Published in Journal of molecular modeling (01.07.2016)
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