Michael Polanyi—pupils and crossroads—on the 125th anniversary of his birth Istvan Hargittai Editorial 17 August 2016 Pages: 1327 - 1344
A comparative MP2 study between water- and acid-assisted proton transfer: allophanic acid as a case of study Abdol Reza HajipourMorteza KarimzadehAlireza Najafi Chermahini Original Research 28 March 2016 Pages: 1345 - 1362
Theoretical study on the H2S activation by PtCH2 + in the gas phase Qingyun WangYongchun TongYongcheng Wang Original Research 08 April 2016 Pages: 1363 - 1371
Computational study of the thermal decomposition of 2-methylbutyraldehyde and 2-pentanone through retro-ene reactions Pablo RuizManuela CastroRafael Notario Original Research 08 April 2016 Pages: 1373 - 1381
The role of cesium fluoride in aryl propargyl ether Claisen rearrangement and its mechanistic elucidation: a theoretical study Mengistu Gemech MenkirVenkatesan SrinivasadesikanShyi-Long Lee Original Research 16 April 2016 Pages: 1383 - 1393
Computational thermochemistry of C-nitroso compounds Igor Novak Original Research 08 April 2016 Pages: 1395 - 1401
Transferability of cocrystallization propensities between aromatic and heteroaromatic amides Piotr Cysewski Original Research Open access 18 April 2016 Pages: 1403 - 1412
Varieties in structures of Co(II), Ni(II) and Cu(II) coordination compounds based on dimethyl pyridin-2-ylcarbamoylphosphoramidate Iu. ShatravaV. OvchynnikovV. Amirkhanov Original Research 18 April 2016 Pages: 1413 - 1425
The mutual influence between π-hole pnicogen bonds and σ-hole halogen bonds in complexes of PO2Cl and XCN/C6H6 (X = F, Cl, Br) Yuehong WangYanli ZengXueying Zhang Original Research 27 April 2016 Pages: 1427 - 1437
Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X = F, Cl, Br) complexes: An ab initio investigation Mehdi D. EsrafiliSoheila AsadollahiYousef Dadban Shahamat Original Research 21 April 2016 Pages: 1439 - 1447
Evaluations of AMBER force field parameters by MINA approach for copper-based nucleases Chunmei LiuBin ZhangMingsheng Tang Original Research 02 May 2016 Pages: 1449 - 1464
Influence of conformational parameters on physical properties of copolyimides containing pendant diphenylphosphine oxide units Ionela-Daniela CarjaDiana SerbezeanuNataliya M. Belomoina Original Research 02 May 2016 Pages: 1465 - 1477
Hydrogen physisorption energies for bumpy, saturated, nitrogen-doped single-walled carbon nanotubes M. Leonor ContrerasIgnacio VillarroelRoberto Rozas Original Research 10 May 2016 Pages: 1479 - 1490
Theoretical investigation on the kinetics and thermochemisty of H-atom abstraction reactions of 2-chloroethyl methyl ether (CH3OCH2CH2Cl) with OH radical at 298 K Nand Kishor GourBhupesh Kumar MishraRamesh Chandra Deka Original Research 30 May 2016 Pages: 1491 - 1499
The response electron–electron repulsion energy and energy component analysis in CC/MBPT methods E. A. SalterA. Wierzbicki Original Research 14 June 2016 Pages: 1501 - 1509
Monte Carlo-based QSAR modeling of dimeric pyridinium compounds and drug design of new potent acetylcholine esterase inhibitors for potential therapy of myasthenia gravis Dušan SokolovićVeroljub StankovićAleksandar M. Veselinović Original Research 07 June 2016 Pages: 1511 - 1519
The influence of substituents on cooperativity between CH···π and N···H hydrogen bonds in a T-shaped configuration: X-benzene⊥(FH···pyrazine···HF) complexes as a working model Hamid Reza MasoodiSotoodeh BagheriAli Reza Raeisipoor Original Research 02 June 2016 Pages: 1521 - 1530
A computational study of azaphospholes: anions and neutral tautomers Ibon AlkortaJosé Elguero Original Research 09 June 2016 Pages: 1531 - 1542
Theoretical investigation of the nature and strength of simultaneous interactions of π–π stacking and halogen bond including NMR, SAPT, AIM and NBO analysis Alireza GholipourSaeed FarhadiRazeih Sadat Neyband Original Research 15 June 2016 Pages: 1543 - 1551
The staple role of hydrogen and halogen bonds in crystalline (E)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide E. V. BartashevichA. I. StashV. G. Tsirelson Original Research 17 June 2016 Pages: 1553 - 1560
Proton transfer in the molecular complexes of phosphorus acids with DMSO Irina V. FedorovaLyubov P. Safonova Original Research 17 June 2016 Pages: 1561 - 1567
Organocatalytic activity of [3]ferrocenophanes: a computational study Dániel BuzsákiZsolt KelemenLászló Nyulászi Original Research 05 July 2016 Pages: 1569 - 1576
Interactions between temozolomide and quercetin Okuma Emile KasendeVincent de Paul Nzuwah-NzikoSteve Scheiner Original Research 11 July 2016 Pages: 1577 - 1588