Steric effects from the perspective of Pauli energy Malihe AziziMojtaba Alipour Research 05 May 2023 Article: 54
Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities Riccardo ConteChiara AietaMichele Ceotto Research Open access 04 May 2023 Article: 53
A kinetic perspective of charge transfer reactions: the downfall of hard/soft acid/base interactions Ramón Alain Miranda-Quintana Research 30 April 2023 Article: 52
Structure-aromaticity-spectroscopy relationship in conjugated polymers Masiyappan KaruppusamyShyam Vinod Kumar PanneerVenkatesan Subramanian Research 28 April 2023 Article: 51
The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution Ranajit SahaJenny PirilloYuh Hijikata Research 26 April 2023 Article: 50
Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with OH radicals in fuel cells: addition–elimination reactions and acid catalyzed water elimination Jonathan E. StevensCourtney M. PefleyNikolina Ognanovich Research Open access 25 April 2023 Article: 49
Design of a few end-capped donor–acceptor inorganic–organic hybrid Nickel dithiolene derivatives for efficient NLO response Prokash GhoshManoj MajumderAnirban Misra Research 22 April 2023 Article: 48
Quantum chaos in atoms and molecules under strong external fields Mainak SadhukhanB. M. Deb Research 21 April 2023 Article: 47
Density functional theoretical assessment of titanium metal for adsorption of hydrogen, deuterium and tritium isotopes Anil BodaNirbhay ChandorkarSk. Musharaf Ali Research 20 April 2023 Article: 46
Halogen bonding: a designer strategy for graphyne-like two-dimensional architectures Anto JamesRotti Srinivasamurthy Swathi Research 20 April 2023 Article: 45
Thermodynamic response functions and Stokes-Einstein breakdown in superheated water under gigapascal pressure Shivam DuebyArchita MaitiSnehasis Daschakraborty Research 20 April 2023 Article: 44
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study Dhrubajyoti MajiNarayan Chandra MaityRanjit Biswas Research 19 April 2023 Article: 43
Non-covalent interactions in polymorphs of urea under pressure Gerardo Padilla-BernalJorge Gutiérrez-FloresRubicelia Vargas Regular Article 17 April 2023 Article: 42
Designing dithiolene and bis(iminothiolato)-based 1D metal-organic-frameworks for electrocatalytic hydrogen evolution reaction Priya DasBiswajit BallPranab Sarkar Research 15 April 2023 Article: 41
Aromaticity of Cope and Claisen rearrangements Thiago S. CastroGuilherme F. MartinsDaví A. C. Ferreira Regular Article 13 April 2023 Article: 40