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Journal of Computational Chemistry|October 1, 2017
Relevance of the DFT method to study expanded porphyrins with different topologiesMiquel Torrent-Sucarrat, Sara Navarro, Fernando P Cossío, et al.Journal of Computational Chemistry|July 8, 2016
Theoretical study on photooxidation mechanism of ruthenium complex [Ru(II)-(bpy)2 (TMBiimH2 )](2+) with molecular oxygenLi-Hong Liu, Dan Wu, Shu-Hua Xia, et al.Journal of Computational Chemistry|September 3, 2017
A computational study of samarium diiodide-induced cyclizations of N-oxoalkyl-substituted methyl indole-3-carboxylates-A rationale of the diastereoselectivityAndreas J Achazi, Dirk Andrae, Hans-Ulrich Reissig, et al.Journal of Computational Chemistry|September 3, 2017
Investigation of challenging spin systems using Monte Carlo configuration interaction and the density matrix renormalization groupJeremy P Coe, Nuno M S Almeida, Martin J PatersonJournal of Computational Chemistry|September 1, 2017
Two faces of triel bonds in boron trihalide complexesSławomir J GrabowskiJournal of Computational Chemistry|March 5, 2016
Development of massive multilevel molecular dynamics simulation program, Platypus (PLATform for dYnamic Protein Unified Simulation), for the elucidation of protein functionsYu Takano, Kazuto Nakata, Yasushige Yonezawa, et al.Journal of Computational Chemistry|November 18, 2015
Revisiting the concept of the (a)synchronicity of Diels-Alder reactions based on the dynamics of quasiclassical trajectoriesMiguel A F de Souza, Elizete Ventura, Silmar A do Monte, et al.Journal of Computational Chemistry|November 18, 2015
Self-consistent field for fragmented quantum mechanical model of large molecular systemsYingdi Jin, Neil Qiang Su, Xin Xu, et al.Journal of Computational Chemistry|December 18, 2015
Implicit solvent coarse-grained model of polyamidoamine dendrimers: Role of generation and pHLeebyn Chong, Fikret Aydin, Meenakshi DuttJournal of Computational Chemistry|July 28, 2015
A new QM/MM method oriented to the study of ionic liquidsM Luz Sánchez, José C Corchado, M Elena Martín, et al.Pageof 598