Virtual expedition into nature’s pharmacy: Unveiling promising anticancer compounds from Dendrophthoe falcata through in-silico exploration

2024-10-1

DFT-aided stereo-structural and electronic structure studies of poly-hydroxyl substituted chlorophyllous molecules

2024-10-1

Computational study on single atom anchored on B2C3P monolayer as electrocatalysts for nitrogen reduction reaction

2024-10-1

Theoretical investigation of the nickel-catalyzed Mizoroki-Heck/Amination reaction towards the synthesis of biologically active Indolo[2,1-a] isoquinolines derivatives

2024-10-1

Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of heterocyclic derivatives with an extended π-System

2024-10-1

Neutral and cation 1,2-dichloropropane molecular structures and energies investigated by DFT and ab initio methods

2024-10-1

Enhanced adsorption of lung cancer biomarkers using Biphenyl-Derived quantum dots

2024-10-1

Editorial Board

2024-9-12

Adsorption behavior of SF6 partial discharge decomposition components on metal (Pt, Pd) modified ZnO surfaces

2024-9-11

Comparative study of CO adsorption on Au, Cu, MoO2 and MoS2 2D Nanoparticles

2024-9-1

DFT insights into the TM(Cu, Ni, Ag) and TMO(CuO, NiO, Ag2O) modified HfSe2 for detecting PD fault gases

2024-9-1

Investigation of the adsorption of miglitol anti-diabetic drug on the surface of X12Y12 (X = B, Al; Y = N, P) nanocages: A DFT and COSMO Insights

2024-9-1

Theoretical study of HfS2 as anode material of zinc ion battery in sports wearable equipment

2024-9-1

β-amino alcohols as promising inhibitory candidates against the SARS-CoV-2, A theoretical design based on MD simulation and DFT insights

2024-9-1

Bi-Exciton in prolate ellipsoidal quantum dot: Optical-Magnetic properties

2024-9-1

A reason why to use the Gaussian-type-orbital is not suitable for the relativistic calculation of the nuclear-magnetic-resonance spectra with using the restricted magnetic balance

2024-9-1

Identifying the presence of subsurface oxygen on the Ti3C2 MXene using H2O as a probe molecule: A DFT study

2024-9-1

DFT assessment of the alizarin dye pollutant adsorption by a customized graphene adsorbent

2024-9-1

Geometrical and electronical characteristics of Ta2Gen−/0 (n = 16–22) clusters: Emergence of Ta2-unit-encapsulated tubular structure composed of three hexagons at n = 18

2024-9-1

Surveying the adsorption energy changes of heptane-water-surfactant mixture on the calcite surface using molecular simulation

2024-9-1

The adsorption of amantadine antiparkinsonian drug on the B24N24 and Al24N24 nanoclusters: An investigation using the density functional theory

2024-9-1

Development of electronic nanosensor using B36 borophene nanosheets to detect phosgene: A molecular quantum mechanics approach

2024-9-1

Quantum chemical exploration of B2C2N2 nanosheet as anticancer drug delivery substrate

2024-9-1

Editorial Board

2024-9-1

Exploration of Na-based NaXO3 (X = Ge, Si) oxide-perovskites: A density functional theory study

2024-9-1

The barrier to internal rotation in silabutenes: A density functional theory study

2024-9-1

Comparative theoretical analysis of thermal stability of vinylheptafulvenes with fused cycles

2024-9-1

Enhancing the photovoltaic properties of phenothiazine-based chromophores via structural integration of selenophene analogues

2024-9-1

Trichloroethylene and tetrachloroethylene adsorption studies on α-antimony phosphorous nanosheets – A first-principles study

2024-9-1

Enhancing biphenylene sensitivity for BF3 detection via nitrogen Doping: A DFT study

2024-9-1

Strain and pH enhanced the photocatalytic properties and hydrogen production of tetragonal boron nitride

2024-9-1

Thermal decomposition of PETN/nano-Al and PETN/nano-AlH3 by ReaxFF simulation

2024-9-1

Molecular dissociation of nitric oxide (NO) on VO2(010) surface: A DFT study including vdW forces

2024-9-1

Recognition of monoamine neurotransmitters by cucurbiturils

2024-9-1

Effects of graphene reinforcement on morphology, thermophysical, and mechanical properties of polyvinyl alcohol and polyacrylamide in condensed phases

2024-9-1

Photochromic reaction pathways of 1,1′-azobis-1,2,3-triazole: A CASSCF and spin-flip DFT study

2024-9-1

Catalytic pyrolysis mechanism of waste R134a/R32 refrigerant mixture over Cu(1 1 1) surface: Density functional theory study

2024-9-1

The computational investigation of the role of pristine and metal-doped BC2N nanotubes for sensitive detection of ciclopirox drug

2024-9-1

Sr2B8: A new member to the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg"><mml:mi>σ</mml:mi></mml:math> and π double aromaticity

2024-9-1

Structural modification of graphene material by silicon mono-doping and co-doping with heteroatoms as sensors for methyl tert-butyl ether (MTBE) as a fuel additive: Insight from DFT and MD simulation

2024-9-1

A novel formulation representation regarding the equilibrium constant subject to reaction between N2 and O2

2024-9-1

Exploring the electronic structure and interaction mechanism of nucleic acid bases on pristine graphene and beryllium-oxide-graphene layers

2024-9-1

In-depth investigation of the iodine-nitrogen interaction mechanism using ab initio and density functional theory calculations

2024-9-1

Structural models of the keratin derivatives. An approach to its solubility and processability

2024-9-1

Density functional theory studies on combustion oxidative decomposition mechanism of 3,3,3-trifluoropropene

2024-9-1

Modeling silver clusters-hydrocarbon interactions: A challenge for SCC-DFTB

2024-9-1

Impact of regioisomerism on unimolecular decomposition reactions of energetic materials: Quantum chemistry modeling of ICM-103 and NAPTO

2024-9-1

Adsorption of 2-4-6.trichlorophenol on montmorillonite surface: ONIOM study

2024-9-1

Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study

2024-9-1

Elucidation of the influence of tautomerization on the physicochemical stability of photoactive anticancer drug Vemurafenib in Solutions: Computational insights

2024-9-1