Frontiers in chemistry

journal of computational chemistry

[1] BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules.

[2] spectroscopic and theoretical studies of some 3-(4′-substituted phenylsulfanyl)-1-methyl-2-piperidones

[3] computational and spectral investigation of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde

[4] Cholesterol thiosalicylate, a novel cholesterol conjugate its synthesis experimental studies conformational analysis chemical reactivity intermolecular interaction and first order hyperpolarizability

[5] One pot synthesis of novel pregnane-sulphur prodrugs, spectroscopic investigation, conformational analysis, chemical reactivity, Fukui function and their mathematical model

[6] Synthesis, Conformational Analysis, Infrared, Raman and UV-Visible Spectra of novel Schiff bases compiled with DFT calculations.

[7] theoretical conformational analysis of chemotactic peptides formyl-met-leu-phe-ome and formyl-met-acc6-phe-ome

[8] rotational spectrum and conformational analysis of n-methyl-2-aminoethanol: insights into the shape of adrenergic neurotransmitters