COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations Oliver WeingartArtur NenovMarco Garavelli Software Report 03 September 2018 Article: 271
Addition of tryptophan methyl-ester on [60]fullerene: theoretical investigation of the mechanisms of azomethine ylides and fulleropyrrolidine formation Nabil OmriNoura KhemiriSabri Messaoudi Short comments 03 September 2018 Article: 270
Three-dimensional representation of the many-body quantum state Peter Holland Original Paper Open access 03 September 2018 Article: 269
Cycloaddition reactions of pristine and endohedral fullerene molecules: possible anticancer activity Jorge Gutiérrez-FloresAlfredo MorenoRoberto Salcedo Original Paper 01 September 2018 Article: 268
Mechanism and kinetic analysis of PCDD/Fs formation from aliphatic hydrocarbons (C2H2, C2H4, C3H6, C4H8) precursors Zhengyang GaoYao SunWentao Han Original Paper 31 August 2018 Article: 267
The Hellmann-Feynman theorem: a perspective Peter PolitzerJane S. Murray Original Paper 31 August 2018 Article: 266
Interaction-induced electric (hyper)polarizability in the dihydrogen–neon pair: basis set and electron correlation effects Anastasios HaskopoulosGeorge MaroulisT. Bancewicz Original Paper 31 August 2018 Article: 265
Planar ten-membered 10-π-electron aromatic (CH)5(XH)5 {X = Ge, Sn} systems Sukanta MondalPallavi SarkarAlvaro Muñoz-Castro Original Paper 31 August 2018 Article: 264
Structural stability and buckling analysis of a series of carbon nanotorus using molecular dynamics simulations S. AjoriR. AnsariS. Haghighi Original Paper 30 August 2018 Article: 263
Identification of small molecule inhibitors of ALK2: a virtual screening, density functional theory, and molecular dynamics simulations study Tasneem KausarShahid M. Nayeem Original Paper 29 August 2018 Article: 262
Extra precision glide docking, free energy calculation and molecular dynamics studies of 1,2-diarylethane derivatives as potent urease inhibitors Sheetal GuptaA. V. Bajaj Original Paper 29 August 2018 Article: 261
Virtual screening to identify Leishmania braziliensis N-myristoyltransferase inhibitors: pharmacophore models, docking, and molecular dynamics Juliana Cecília de Carvalho GalloLarissa de Mattos OliveiraManoelito Coelho dos Santos Junior Original Paper 29 August 2018 Article: 260
Theoretical investigation of the neutral hydrolysis of diethyl 4-nitrophenyl phosphate (paraoxon) in aqueous solution Marcelo A. ChagasEufrásia S. PereiraWillian R. Rocha Original Paper 29 August 2018 Article: 259
Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation Shyam Vinod Kumar PanneerMahesh Kumar RavvaNarayanasami Sathyamurthy Original Paper 29 August 2018 Article: 258
Quantum simulation of nanosized materials: 100 years of mystery is solved Akitomo Tachibana Original Paper 29 August 2018 Article: 257
Statistical-like signature of molecular basis sets Ramon Carbó-Dorca Original Paper 28 August 2018 Article: 256
The reactions of plant hormones with reactive oxygen species: chemical insights at a molecular level Misaela Francisco-MarquezAnnia Galano Original Paper 28 August 2018 Article: 255
Molecular modeling approach to elucidate gas phase hydrodeoxygenation of guaiacol over a Pd(111) catalyst within DFT framework Anand Mohan VermaNanda Kishore Original Paper 27 August 2018 Article: 254
Molecular dynamics study on deformation and mechanics of nanoscale Au/Cu multilayers under indentation Cheng-Da WuWen-Xiang Jiang Original Paper 26 August 2018 Article: 253
Poly (n-butyl cyanoacrylate) as a nanocarrier for rivastigmine transport across the blood–brain barrier in Alzheimer’s disease treatment: a perspective from molecular dynamics simulations Seyed Vahid MousaviSeyed Majid Hashemianzadeh Original Paper 25 August 2018 Article: 252
Homology modeling, molecular docking, and dynamics of two α-methyl-d-mannoside-specific lectins from Arachis genus Kyria Santiago NascimentoDavid Alencar AraripeBenildo Sousa Cavada Original Paper 25 August 2018 Article: 251
Global and local charge transfer in electron donor-acceptor complexes Ulises Orozco-ValenciaJosé L. GázquezAlberto Vela Original Paper 23 August 2018 Article: 250
Characterizing the sensitivity of bonds to the curvature of carbon nanotubes Jyotirmoy DebDebolina PaulPaul W. Ayers Original Paper 21 August 2018 Article: 249
Microscopic understanding of electrocatalytic reduction of CO2 on Pd-polyaniline composite: an ab initio study Amit SahuKrishnakanta MondalPrasenjit Ghosh Original Paper 21 August 2018 Article: 248
Competition between tetrel bond and pnicogen bond in complexes of TX3-ZX2 and NH3 Yan LiZhefeng Xu Original Paper 20 August 2018 Article: 247
Theoretical insights into the excited-state properties of room-temperature phosphorescence-emitting N-substituted naphthalimides Pralok K. SamantaSwapan K. Pati Original Paper 20 August 2018 Article: 246
Local electrophilicity Andrés RoblesMarco Franco-PérezPatricio Fuentealba Original Paper 20 August 2018 Article: 245
Changes to the dissociation barrier of H2 due to buckling induced by a chemisorbed hydrogen on a doped graphene surface A. Hernández-HernándezE. VallejoE. Rangel Cortes Original Paper 20 August 2018 Article: 244
An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation Yuanqiang WangWeiwei LinXiang-Qun Xie Original Paper 18 August 2018 Article: 243
Density-functional study of hydrogen cyanide adsorption on silicene nanoribbons Gurleen Kaur WaliaDeep Kamal Kaur Randhawa Original Paper 18 August 2018 Article: 242
Influence of electric fields on the efficiency of multilayer graphene membrane M. KargarF. Khashei VarnamkhastiA. Lohrasebi Original Paper 18 August 2018 Article: 241
Effect of external static electric fields on the dynamic heterogeneity of ionic liquids Ge SangGan Ren Original Paper 18 August 2018 Article: 240
Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFT E. V. ShahV. KumarD. R. Roy Original Paper 18 August 2018 Article: 239
Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function Mariano MéndezAndrés Cedillo Original Paper 17 August 2018 Article: 238
Study of the antimalarial activity of 4-aminoquinoline compounds against chloroquine-sensitive and chloroquine-resistant parasite strains Alexandre S. LawrensonDavid L. CooperNeil G. Berry Original Paper Open access 17 August 2018 Article: 237
Isomeric effects tuning the electron transport in carotenoid derivatives: from ohmic to rectifier behavior A. M. GuedesS. M. CorrêaJ. Del Nero Original Paper 16 August 2018 Article: 236
The influence of the configuration of the (C70)2 dimer on its rovibrational spectroscopic properties: a theoretical survey Rodrigo A. L. SilvaSandro F. de BritoLuciano Ribeiro Original Paper 15 August 2018 Article: 235
Time-dependent pair density from the principle of minimum Fisher information Á. Nagy Original Paper 15 August 2018 Article: 234
High-temperature superconductivity as viewed from the maximum hardness principle Wojciech GrochalaMariana Derzsi Original Paper Open access 14 August 2018 Article: 233
In silico identification of inhibitors against Plasmodium falciparum histone deacetylase 1 (PfHDAC-1) Amarjeet KumarSuman Kumar DharNaidu Subbarao Original Paper 14 August 2018 Article: 232
Chemical descriptors for describing physico-chemical properties with applications to geosciences Jean-Louis VigneresseLaurent Truche Original Paper 11 August 2018 Article: 231
Ligand-induced symmetry breaking and concomitant blueshift in the emission wavelength of an octahedral chromium complex Manoj MajumderSatadal PaulAnirban Misra Original Paper 11 August 2018 Article: 230
Investigating the structural properties of the active conformation BTL2 of a lipase from Geobacillus thermocatenulatus in toluene using molecular dynamic simulations and engineering BTL2 via in-silico mutation Aslı YenenlerAlessandro VenturiniOsman Uğur Sezerman Original Paper 10 August 2018 Article: 229
Confinement induced catalytic activity in a Diels-Alder reaction: comparison among various CB[n], n = 6–8, cavitands Manas GharaDebdutta ChakrabortyPratim K. Chattaraj Original Paper 10 August 2018 Article: 228
Using local softness to reveal oxygen participation in redox processes in cathode materials Luis Ignacio Perea-RamírezAlfredo Guevara-GarcíaMarcelo Galván Original Paper 09 August 2018 Article: 227
Theoretical investigations of the chemical bonding in MM′O2 clusters (M, M′ = Be, Mg, Ca) Robert PonecDavid L. Cooper Original Paper 08 August 2018 Article: 226
Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamics Josiane V. CruzRodolfo B. SerafimCleydson B. R. Santos Original Paper 07 August 2018 Article: 225
Computational studies on the hydride transfer barrier for the catalytic hydrogenation of CO2 by different Ni(II) complexes Santu BiswasAnimesh ChowdhuryPranab Sarkar Original Paper 07 August 2018 Article: 224
Accuracy of auxiliary density functional theory hybrid calculations for activation and reaction enthalpies of pericyclic reactions José R. Gómez-PérezFrancisco A. DelesmaAndreas M. Köster Original Paper 04 August 2018 Article: 223
Quasi-continuum simulations of side-to-side nanowelding of metals Cheng-Da WuTe-Hua FangYing-Jhih Lin Original Paper 03 August 2018 Article: 222