Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals Oleg I. Gromov Original Paper 01 June 2021 Article: 194
Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene Mariana Zancan TonelIvana ZanellaSolange Binotto Fagan Original Paper 31 May 2021 Article: 193
Theoretical study of the impact of metal complexation on the reactivity properties of Curcumin and its diacetylated derivative as antioxidant agents Nor El Houda MedigueZohra Bouakouk-ChittiSafia Kellou-Taïri Original Paper 31 May 2021 Article: 192
Plausible blockers of Spike RBD in SARS-CoV2—molecular design and underlying interaction dynamics from high-level structural descriptors Sankar BasuDevlina ChakravartyHirak K Patra Original Paper 31 May 2021 Article: 191
On the derivation of coefficient of Morse potential function for the silicene: a DFT investigation S. NickabadiR. AnsariP. Aghdasi Original Paper 28 May 2021 Article: 190
Screening and testing potential inhibitors of sulphide gas production by sulphate-reducing bacteria Elias Silva dos SantosJoalene de Azevedo Santos FerreiraPaulo Fernando de Almeida Original Paper 27 May 2021 Article: 189
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties Muhammad IshaqRao Aqil ShehzadJaved Iqbal Original Paper 26 May 2021 Article: 188
First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate Wen-Guang LiYun-Dan GanXiang-Hui Chang Original Paper 26 May 2021 Article: 187
Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies Y. Sheena MaryY. Shyma MaryIsmail Celik Original Paper 26 May 2021 Article: 186
Molecular theory considering nuclear potential wells Dariush Habibollah Zadeh Original Paper 25 May 2021 Article: 185
Effect of N7-methylation on base pairing patterns of guanine: a DFT study Swarnadeep BiswasPradeep Kumar Shukla Original Paper 25 May 2021 Article: 184
In silico structural elucidation of the rabies RNA-dependent RNA polymerase (RdRp) toward the identification of potential rabies virus inhibitors Duangnapa KiriwanKiattawee Choowongkomon Original Paper 24 May 2021 Article: 183
Modelling of an autonomous Nav1.5 channel system as a part of in silico pharmacology study Alexey RayevskyDariia O. SamofalovaDmitriy Volochnyuk Original Paper 24 May 2021 Article: 182
Computational study of H2S adsorption on the pristine and transitional metal-doped phosphorene Masoumeh MolaeiSaeid AlipourS. Morteza Mousavi-Khoshdel Original Paper 24 May 2021 Article: 181
Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids Probed Using Density Functional Theory Muraledharan ShyamaSenthilkumar Lakshmipathi Original Paper 23 May 2021 Article: 180
Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO Madjid DairiAbdelkader M. ElhorriSihem Azizi Original Paper 22 May 2021 Article: 179
Adsorption mechanism and competitive adsorption of As2O3 and NH3 molecules on CuO (111) surface: a DFT study Jiaying XingChunbo WangTong Xu Original Paper 22 May 2021 Article: 178
Electronic structure and reactivity of tirapazamine as a radiosensitizer José RomeroThana MaihomMichael Probst Original Paper Open access 22 May 2021 Article: 177
Characterization of titanium influences on structure and thermodynamic stability of novel C20-nTin nanofullerenes (n=1–5): a density functional perspective Rzgar Tawfeeq KareemSheida AhmadiSaeideh Ebrahimiasl Original Paper 21 May 2021 Article: 176
DFT study of the fouling deposition process in the steam generator by simulating the adsorption of Fe2+ on Fe3O4 (0 0 1) Sanchuan PanLu RenDongbai Sun Original Paper 21 May 2021 Article: 175
Comparison of charge transport and opto-electronic properties of pyrene and anthracene derivatives for OLED applications K. UzunS. SayınU. Çevik Original Paper 21 May 2021 Article: 174
Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach Jewel HossenM. Abbas AliSultanur Reza Original Paper 20 May 2021 Article: 173
Ionic bond in hydrogen transferring of the ferrous and/or ferric human/mouse verdoheme oxygenase Hamideh TasharofiMaryam Daghighi AsliParisa Rajabali Jamaat Original Paper 20 May 2021 Article: 172
In silico modeling: electronic properties of phosphorene monoflakes and biflakes substituted with Al, Si, and S heteroatoms Cesar Gabriel Vera de la GarzaLuis Daniel Solis RodriguezWilmer E. Vallejo Narváez Original Paper 18 May 2021 Article: 171
Multiscale mechanisms of asphalt performance enhancement by crumbed waste tire rubber: insight from molecular dynamics simulation Kui HuCaihua YuWengang Zhang Original Paper 17 May 2021 Article: 170
Identification of amphetamine as a stimulant drug by pristine and doped C70 fullerenes: a DFT/TDDFT investigation Elham AlipourShabnam MalekiSeyedehdelaram Jahani Original Paper 15 May 2021 Article: 169
A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries Hoda Mousavi BerenjaghiSakineh MansouriJavad Beheshtian Original Paper 14 May 2021 Article: 168
Design of sensitizer with suitable frontier molecular orbital via substitution on starburst triphenylamine derivative Shanshan TangQinghua ZhouTianhe Yang Original Paper 14 May 2021 Article: 167
Radical scavenger competition of alizarin and curcumin: a mechanistic DFT study on antioxidant activity Malek SadatsharifiMihály Purgel Original Paper Open access 13 May 2021 Article: 166
Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid Christian Aimé NjeumenGeh Wilson EjuhJean Marie Bienvenu Ndjaka Review 11 May 2021 Article: 165
Improving the specificity of organophosphorus hydrolase to acephate by mutagenesis at its binding site: a computational study Reza BadakhshanMozafar MohammadiGholamreza Farnoosh Original Paper 10 May 2021 Article: 164
Mechanical properties of group IV single-walled nanotubes: a finite element approach based on the density functional theory M. DastmardR. AnsariS. Rouhi Original Paper 10 May 2021 Article: 163
Correlated conformational dynamics of the human GluN1-GluN2A type N-methyl-D-aspartate (NMDA) receptor Sebnem EssizMelis GencelBurak Servili Original Paper 10 May 2021 Article: 162
Evaluating the covalent binding of carbapenems on BlaC using noncovalent interactions Lu SunHongjun FanShijun Zhong Original Paper 08 May 2021 Article: 161
Analysis of natural compounds against the activity of SARS-CoV-2 NSP15 protein towards an effective treatment against COVID-19: a theoretical and computational biology approach Olaa MotwalliMeshari Alazmi Original Paper 08 May 2021 Article: 160
Molecular dynamics simulation of 1-methyl-4,5-dinitroimidazole (MDNI)/1-methyl-3,4,5-trinitropyrazole (MTNP) eutectic mixtures Qiuhong WuJun JiangYahong Chen Original Paper 08 May 2021 Article: 159
SF6 decomposed gas sensing performance of van der Waals layered cobalt oxyhydroxide: insights from a computational study Francis OpokuPenny P. Govender Original Paper 07 May 2021 Article: 158
Theoretical prediction on photoelectric and supramolecular properties of benzoquinone-tetrathiafulvalene macrocyclic molecules Yanwu YangZhiyin YangJu Xie Original Paper 07 May 2021 Article: 157
Vacancy and phonon dispersion properties of Be, Co, Hf, Mg, and Re by modified embedded atom method potentials Hyok-Chol RiHak-Son JinHe Yang Original Paper 07 May 2021 Article: 156
Influence of polyethylene glycol plasticizer on the structural and electronic properties of PEO-NaI complex: a density functional study Shivani GuptaAbhishek Kumar GuptaMohan L. Verma Original Paper 07 May 2021 Article: 155
Investigation of optical properties for N- and F-doped triangular shaped carbon molecules Shuhong XuLinfeng TanRong Zhang Original Paper 05 May 2021 Article: 154
Computational studies on binding, solvent, and pH effects on (S)-propranolol and methacrylic acid complex Julia SaloniShaurya SwamiGlake A. Hill Original Paper 05 May 2021 Article: 153
TD-DFT assessment of UV-vis spectra palladium and platinum complexes with thiols and disulfides Alexander I. PetrovMaxim A. Lutoshkin Original Paper 05 May 2021 Article: 152
Role of π conjugation in n-hexylphenothiazine dyes for solar cell—a density functional theory approach V. MohankumarP. PounrajP. Ramasamy Original Paper 05 May 2021 Article: 151