Correction to: Molecular modeling as a design tool for sunscreen candidates: a case study of bemotrizinol João Victor Teixeira GomesAnne Cherem Peixoto da SilvaBianca Aloise Maneira Corrêa Santos Correction 06 January 2020 Article: 21
Water dimer isomers: interaction energies and electronic structure Sourav Ranjan GhoshBhaswati DebnathAtish Dipankar Jana Original Paper 06 January 2020 Article: 20
Correction to: A DFT study on the mechanism of the organocatalytic synthesis of a benzoxazine-substituted indolizine derivative Xin MaoSufan WangYongjia Shang Correction 30 December 2019 Article: 19
Crown-like charge-transfer lithium-doped boron oxide complexes B8O2Li+/0 Wen-Juan TianFei-Ya He Original Paper 26 December 2019 Article: 18
A pursuit to design highly sensitive fullerene-based sensors: adsorption and dissociation phenomenon of toxic sulfur gases on B40 fullerene Jupinder KaurRavinder KumarRavinder Singh Sawhney Original Paper 26 December 2019 Article: 17
Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison Ling LuYunxiang LuHonglai Liu Original Paper 20 December 2019 Article: 16
Exploring free energy profile of petroleum thermal cracking mechanisms Feng WangPeng Tao Original Paper 19 December 2019 Article: 15
A computational study of anisotropic charge transport in air-stable fluorinated benzobisbenzothiophene (FBBBT) derivatives Smruti Ranjan SahooSagar SharmaSridhar Sahu Original Paper 18 December 2019 Article: 14
Five- and six-member bowl-shaped structures from acylphloroglucinols: an ab initio and DFT study Liliana Mammino Original Paper 14 December 2019 Article: 13
Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis Bouzid GassoumiMarwa ChaabeneRafik Ben Chaabane Original Paper 13 December 2019 Article: 12
A quantum chemical perspective on the potency of electron donors and acceptors in pnicogen bonds (AS...N, P...N, N...N) Deepa Palanisamy Original Paper 13 December 2019 Article: 11
How accurate is density functional theory in predicting spin density? An insight from the prediction of hyperfine coupling constants Maciej WitwickiPaulina K. WalencikJulia Jezierska Original Paper 13 December 2019 Article: 10
Structural and electronic properties of a CN fullerene with N = 20, 60, 80, 180, and 240 Devi Dass Original Paper 13 December 2019 Article: 9
Effect of solvent mixture on the formation of CL-20/HMX cocrystal explosives Yi LiuRui-jun GouYu-Bing Liu Original Paper 13 December 2019 Article: 8
Fullerene C60 containing porphyrin-like metal center as drug delivery system for ibuprofen drug Elham AlipourFarzaneh AlimohammadyAndino Maseleno Original Paper 13 December 2019 Article: 7
Ab initio studies of adsorption of Haloarenes on Heme group Rahul SureshR. ShankarS. Vijayakumar Original Paper 13 December 2019 Article: 6
Theoretical exploration about nitro-substituted derivatives of pyrimidine as high-energy-density materials Xiuyan WangXintong ZhangButong Li Original Paper 13 December 2019 Article: 5
First principles investigation on armchair zinc oxide nanoribbons as uric acid sensors Paramjot SinghDeep Kamal Kaur RandhawaNavjot Kaur Original Paper 13 December 2019 Article: 4
Perethylated pillar[n]arenes versus pillar[n]arenes: theoretical perspectives Sulakshana V. AthareShridhar P. Gejji Original Paper 13 December 2019 Article: 3
Effect of electric field on polarization and decomposition of RDX molecular crystals: a ReaxFF molecular dynamics study Feng MiaoXinlu Cheng Original Paper 13 December 2019 Article: 2
Amyloid beta oligomers: how pH influences over trimer and pentamer structures? Carla A. Paredes-RosanDiego E. ValenciaBadhin Gómez Original Paper 13 December 2019 Article: 1