The any particle molecular orbital/molecular mechanics approach José M. RodasJohan F. GalindoAndrés Reyes Original Paper 16 September 2019 Article: 316
Theoretical determination of the effects of various linkages between trinitrobenzenes on energetic properties and sensitivity Ayushi NirwanAlka DeviVikas D. Ghule Original Paper 15 September 2019 Article: 315
Correlation between molecular charge densities and sensitivity of nitrogen-rich heterocyclic nitroazole derivative explosives Roberta Siqueira Soldaini de OliveiraItamar Borges Jr Original Paper 14 September 2019 Article: 314
Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy Teobald KupkaAneta BuczekTapas Kar Original Paper Open access 12 September 2019 Article: 313
Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular docking study Abdul-Akim D. GuseynovSergey A. PisarevDmitry S. Karlov Original Paper 11 September 2019 Article: 312
Designing indaceno thiophene–based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches Maryam AjmalUsman AliTanveer Ahmed Original Paper 11 September 2019 Article: 311
Systematic study on the structures and properties of (Ag2S)n (n = 1–8) clusters Chongfu SongZhimei Tian Original Paper 10 September 2019 Article: 310
Acrylic acid hydrodeoxygenation reaction mechanism over molybdenum carbide studied by DFT calculations Ricardo R. OliveiraAlexandre B. Rocha Original Paper 10 September 2019 Article: 309
Understanding the mechanism of H2S oxidation by flavin-dependent sulfide oxidases: a DFT/IEF-PCM study Jenner BonanataE. Laura Coitiño Original Paper 09 September 2019 Article: 308
Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM* Robert E. DukeG. Andrés Cisneros Original Paper 09 September 2019 Article: 307
Diradical-singlet character of 1,3-dipoles affects reactivity of 1,3-dipolar cycloaddition reactions and intramolecular cyclization Rodolfo G. FiorotFelipe de S. VilhenaJosé W. de M. Carneiro Original Paper 07 September 2019 Article: 306
Further understanding of the Ru-centered [2+2] cycloreversion/cycloaddition involved into the interconversion of ruthenacyclobutane using the Grubbs catalysts from a reaction force analysis Katherine Paredes-GilFernando MendizábalPablo Jaque Original Paper 07 September 2019 Article: 305
Assessment of dynamical properties of mercaptopurine on the peptide-based metal–organic framework in response to experience of external electrical fields: a molecular dynamics simulation Mahnaz ShahabiHeidar Raissi Original Paper 06 September 2019 Article: 304
A model of atomic compressibility and its application in QSAR domain for toxicological property prediction Hiteshi TandonTanmoy ChakrabortyVandana Suhag Original Paper 06 September 2019 Article: 303
Density functional theory study of π-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface Elizane E. de MoraesMariana Z. TonelMarcia C. Barbosa Original Paper 05 September 2019 Article: 302
Structural approaches for the DNA binding motifs prediction in Bacillus thuringiensis sigma-E transcription factor (σETF) Yee Ying LimTheam Soon LimYee Siew Choong Original Paper 05 September 2019 Article: 301
Theoretical study of nitrogen cation modified aromatics containing thiophene as π-linker for p-type photosensitizers Zhi-Dan SunJiang-Shan ZhaoXue-Hai Ju Original Paper 04 September 2019 Article: 300