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Something for nothing: improved solvation free energy prediction with \({\Delta }\)-learning Fanwang MengHanwen ZhangPaul W. Ayers Research 01 October 2023 Article: 106
Investigating the helium purification performance of Si-RHO zeolite membrane at the atomistic scale Fatemeh GhasemiSiamak PakdelHamid Erfan-Niya Research 01 October 2023 Article: 105
Finishing (off) the Klopman–Salem model: the importance of density polarization energy Frédéric GuéganYanis Abid-CharefChristophe Morell Correspondence 29 September 2023 Article: 104
Impact of ester-anchored alkyl side chains on the interfacial arrangement and charge transfer in organic solar cells Lei ChengQing LiGuang-Yan Sun Research 28 September 2023 Article: 103
Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches Abdelghani AddaRatiba Hadjadj AoulAbdelghani Mohamed Krallafa Research 27 September 2023 Article: 102
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation Marta E. AlbertoMario PrejanòNino Russo Research 26 September 2023 Article: 101
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4 Yaru WangHolger KruseMalgorzata Biczysko Research 25 September 2023 Article: 100
Microkinetic modelling in computational homogeneous catalysis and beyond Giuseppe SciortinoFeliu Maseras Research 24 September 2023 Article: 99
N-methyl acetamide asymmetric vibrational activation José Mauricio GonzalezGonzalo GutierrezGermán Miño-Galaz Research 19 September 2023 Article: 98
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase Meera CheviriSenthilkumar Lakshmipathi Research 17 September 2023 Article: 97
Excited-state intramolecular proton transfer in 10-hydroxybenzoquinoline, 1-hydroxyanthraquinone, methyl salicylate and 4-methyl-2,6-diformyl phenol: a QM/MM–MD study Md Al Mamunur RashidThamina ActerNizam Uddin Research 16 September 2023 Article: 96
Game of basis sets pinpointing charge transfer states: example for LiH Thierry LeiningerFlorent Xavier Gadéa Research 16 September 2023 Article: 95
Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations Debolina PaulPratap ManeBrahmananda Chakraborty Research 15 September 2023 Article: 94
Reactivity of alloxydim herbicide: force and reaction electronic flux profiles Juan J. VillaverdePilar Sandín-EspañaAl Mokhtar Lamsabhi Research Open access 15 September 2023 Article: 93
Perturbed reactivity descriptors in the two parabolas model of fractional electron number Maurizio A. Pantoja-HernándezMarco Franco-PérezJosé L. Gázquez Research 13 September 2023 Article: 92
On the aromaticity of substituted benzene Shanti Gopal PatraHimangshu MondalPratim Kumar Chattaraj Research 13 September 2023 Article: 91
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states Bharti KapilShivalika SharmaRam Kuntal Hazra Research 08 September 2023 Article: 90