DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer Carolina Barrientos-SalcedoMaricarmen Lara-RodríguezCatalina Soriano-Correa Regular Article 08 August 2021 Article: 121
Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments Randi L. BeilRobert J. Hinde Regular Article 08 August 2021 Article: 120
Improvement of floxuridine anti-cancer adsorption on boron carbonitride nanotubes with iron doping: a theoretical study Fazlolah EshghiZainal GhahramaniSahar Ghahremani Regular Article 07 August 2021 Article: 119
Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis Rika TandianaNguyen-Thi Van-OanhCarine Clavaguéra Regular Article 04 August 2021 Article: 118
Understanding the impact of correlation on bond length alternation in polyenes Nicolas SuaudNadia Ben AmorJean-Paul Malrieu Regular Article 02 August 2021 Article: 117
Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters Maicon Pierre LourençoLizandra Barrios HerreraDennis R. Salahub Regular Article 02 August 2021 Article: 116
Comparison of different approaches to derive classical bonded force-field parameters for a transition metal cofactor: a case study for non-heme iron site of ectoine synthase Justyna AndrysJohann HeiderTomasz Borowski Regular Article Open access 29 July 2021 Article: 115
Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study Lyudmila O. KostjukovaSvetlana V. LeontievaVictor V. Kostjukov Regular Article 26 July 2021 Article: 114
Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective Nivedita AcharjeeHaydar A. Mohammad-SalimMrinmoy Chakraborty Regular Article 26 July 2021 Article: 113
Correction to: Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions Micheal ArockiarajS. PrabhuKrishnan Balasubramanian Correction 23 July 2021 Article: 112
Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters Cui-Mei LiDi WuWei Chen Regular Article 18 July 2021 Article: 111
First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates Tarek M. El-GogaryLobna A. HeikalAhmed M. El-Nahas Regular Article 17 July 2021 Article: 110
Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet families Mateus A. GonçalvesArismar M. G. JúniorTeodorico C. Ramalho Regular Article 16 July 2021 Article: 109
Theoretical study of the Diels–Alder reaction of 3-bromo-1-phenylprop-2-ynone with furan and 2-methylfuran M. SahraneK. MarakchiR. Ghailane Regular Article 15 July 2021 Article: 108
A novel partitioning scheme for the application of the distortion/interaction - activation strain model to intramolecular reactions Elena Velasco-JuárezEnrique M. Arpa Regular Article Open access 14 July 2021 Article: 107
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions Nicolas TavernierGian Luigi BendazzoliJ. Arjan Berger Regular Article 14 July 2021 Article: 106
A scale of atomic magnetizability Hiteshi TandonTanmoy ChakrabortyVandana Suhag Regular Article 13 July 2021 Article: 105
DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+) Marziyeh MohammadiFahimeh AlirezapourAzadeh Khanmohammadi Regular Article 12 July 2021 Article: 104
Adsorption properties of the intermediates of oxygen reduction reaction on bismuthene and graphene/bismuthene heterojunction based on DFT study Zhao LiJianping SunJianhong Hao Regular Article 11 July 2021 Article: 103
Transition dipole moment change through proton transfer in 2-mercapto-6-phenylpyridine-3-carbonitrile, computational chemistry study Mahmoud K. Abdel-LatifHussein MoustafaF. M. Mustafa Regular Article 09 July 2021 Article: 102
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study Alagan SekarFrancisxavier PaularokiadossThayalaraj Christopher Jeyakumar Regular Article 06 July 2021 Article: 101
Structures, stability, electronic and magnetic properties of the TMFe2O4@Cn (TM = Mn, Fe, Co and Ni, n = 50, 60, 70) clusters Zhi LiXia ShenZhen Zhao Regular Article 06 July 2021 Article: 100
Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models Ismail Can OğuzDario VassettiFrédéric Labat Regular Article 03 July 2021 Article: 99