OOIR: Observatory of International Research

Papers

(The TQCC of Molecular Simulation is 4. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-11-01 to 2024-11-01.)

Article	Citations
Atomistica.online – web application for generating input files for ORCA molecular modelling package made with the Anvil platform	67
RETRACTED ARTICLE: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study	66
Materials Studio 20th anniversary	46
Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach	33
Machine learning and descriptor selection for the computational discovery of metal-organic frameworks	33
Molecular simulations of interfacial systems: challenges, applications and future perspectives	22
Novel green phosphorene as a superior gas sensor for dissolved gas analysis in oil transformers: using DFT method	21
Understanding the influence of single metal (Li, Mg, Al, Fe, Ag) doping on the electronic and optical properties of g-C₃N₄: a theoretical study	21
PoreMS: a software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions	20
In-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors	20
Study of the adsorption of chloropicrin on pure and Ga and Al doped B₁₂N₁₂: a comprehensive DFT and QTAIM investigation	19
A molecular docking and dynamic approach to screen inhibitors against ZnuA1 ofCandidatusLiberibacter asiaticus	19
Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation	18
Structural and vibrational spectral investigation on the identification of Non-Linear Optical properties and wave function analyses (electrostatic potential, electron localisation function, localised	18
A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water	17
RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models	17
In silico toxicity investigation of Methaqualone’s conjunctival, retinal, and gastrointestinal hemorrhage by molecular modelling approach	16
Potential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamic simulations analyses	15
Acetaminophen and mepirizole molecular adsorption studies on novel ζ – phosphorene nanotube based on first-principles investigation	15
Compatibility and high temperature performance of recycled polyethylene modified asphalt using molecular simulations	15
Theoretical studies of Thiazolyl-Pyrazoline derivatives as promising drugs against malaria by QSAR modelling combined with molecular docking and molecular dynamics simulation	15
Plant-based bioactive molecules for targeting of endoribonuclease using steered molecular dynamic simulation approach: a highly conserved therapeutic target against variants of SARS-CoV-2	14
Revealing the role of hydrogen bonding in polyurea with multiscale simulations	14
Molecular simulation and experimental analysis on co-aging behaviors of SBS modifier and asphalt in SBS-modified asphalt	14
Estimation of diffusivity and intermolecular interaction strength of secondary and tertiary amine for CO₂ absorption process by molecular dynamic simulation	14

Temperature and its control in molecular dynamics simulations	14
A study of the microscopic interaction mechanism of styrene–butadiene-styrene modified asphalt based on density functional theory	14
First-principles calculations to investigate structural, mechanical, electronic, optical, and thermoelectric properties of novel cubic double Perovskites X2AgBiBr6 (X=Li, Na, K, Rb, Cs) for optoelectr	13
Effects of poly-sulfide regenerant on the rejuvenated performance of SBS modified asphalt-binder	13
Molecular modelling of antiproliferative inhibitors based on SMILES descriptors using Monte-Carlo method, docking, MD simulations and ADME/Tox studies	13
Modelling natural dye molecules lawsone and purpurin in different solvents for DSSC applications: a DFT and TD-DFT study	12
An in silico molecular dynamics simulation study on the inhibitors of SARS-CoV-2 proteases (3CL^pro and PL^pro) to combat COVID-19	12
Static isotropic pressure induced ultra-wide band gap response of NaCaF₃ fluoro-perovskite and its repercussions on optical properties: ab initio calculation	11
Computational investigations on efficient metal-free organic D-π-A dyes with different spacers for powerful DSSCs applications	11
Design of novel PLK4 inhibitors as TRIM37-amplified breast cancer drugs using 3D-QSAR, molecular docking, and molecular dynamics simulation methods	11
The importance of reference frame for pressure at the liquid–vapour interface	11
Mechanism of urea decomposition catalyzed by Sporosarcina pasteurii urease based on quantum chemical calculations	11
Effects of Ag-decoration on the adsorption and detection of toxic OF₂ gas on a GaN nanotube	11
A simulation on the graphyne and its inorganic BN-like nanosheets as anode materials for Ca-ion batteries	11
Estimation of improvement in elastic moduli for functionalised defective graphene-based thermoplastic polyurethane nanocomposites: a molecular dynamics approach	10
First-principles calculations to investigate structural, electronics, optical and mechanical properties of LaRu₂P₂ compound for superconducting application	10
Virtual screening of potential inhibitor against breast cancer-causing estrogen receptor alpha (ERα): molecular docking and dynamic simulations	10
Brefeldin A variant via combinatorial screening acts as an effective antagonist inducing structural modification in EPAC2	10
Improving thermodynamic properties and desorption temperature in MgH2 by doping Be: DFT study	9
Structural geometry, electronic structure, thermo-electronic and optical properties of GaCuO₂ and GaCu_0.94Fe_0.06O₂: a first principle approach of three DFT	9
Evaluation of CO₂ absorption and stripping process for primary and secondary amines	9
Effect of annealing temperature on photoluminescence spectra, gap states using different models and optical dispersion parameters in copper-doped ZnO films	9
A combined molecular docking and molecular dynamics simulation approach to probing the host–guest interactions of Ataluren with natural and modified cyclodextrins	9
Diffusion and reinforcement mechanism study of the effect of styrene/butadiene ratio on the high-temperature property of asphalt using molecular dynamics simulation	9
Multi-scale evaluation of the mechanical properties of asphalt mortar under different aging conditions	9
Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation and Pharmacokinetic modelling of Cyclooxygenase-2 (COX-2) inhibitor for the clinical treatment of Colorectal Cancer	9
Scaling for rectification of bipolar nanopores as a function of a modified Dukhin number: the case of 1:1 electrolytes	9
Unsupervised machine learning methods for polymer nanocomposites data via molecular dynamics simulation	8
Combustion chemistry of n-heptane/ethanol blends: a ReaxFF study	8
Solubility analysis of nano particles, cellulose crystalline region and cellulose molecule, and the impact study of crystalline region on properties of cellulose insulating paper	8
Molecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractions	8
Detonation response mechanism of shocked LLM-105 using ReaxFF-lg and MSST	8
Molecular interaction studies of thymol via molecular dynamic simulations and free energy calculations using multi-target approach against Aedes aegypti proteome to decipher its role as mosquit	8
Thermo-mechanical properties of different structures of BC₂N	8
Molecular insights on the influence of temperature and metal ions on the hydration of kaolinite (001) surface	8
Rheological behaviour of shear thickening fluid of graphene oxide and SiO₂ polyethylene glycol 400-based fluid with molecular dynamic simulation	8
Predicting the efficiency of polyethylene glycol-functionalised graphene in delivery of temozolomide anticancer drug and investigating the effect of pH on the drug release process: DFT and free energy	8
Removal and transformation mechanisms of nitrogen and sulfur in petcoke supercritical water gasification via ReaxFF simulation	8
Effect of oxygen-containing functional groups of layered graphene oxide membrane on the removal of amoxicillin: a molecular dynamics study	8
How to calculate pH-dependent binding rates for receptor–ligand systems based on thermodynamic simulations with different binding motifs	8
Thermodynamic calculations using reverse Monte Carlo: convergence aspects, sources of error and guidelines for improving accuracy	8
Simulating a heteroatomic CBN fullerene-like nanocage towards the drug delivery of fluorouracil	7
Motion of a tumour cell under the blood flow at low Reynolds number in a curved microvessel	7
Molecular dynamics simulation and experimental study on mechanical properties and microstructure of cement-based composites enhanced by graphene oxide and graphene	7
Structure-based virtual screening, ADMET profiling, and molecular dynamics simulation studies on HIV-1 protease for identification of active phytocompounds as potential anti-HIV agents	7
Modified clustering algorithm for molecular simulation	7
The impact of the thermostats on the non-equilibrium computer simulations of the interfacial thermal conductance	7
Transformation mechanism of carbamic acid elimination and hydrolysis reaction in microbial self-healing concrete	7
Cytotoxic activities of the pyrimidine-based acetamide and isophthalimide derivatives: anin vitroandin silicostudies	7
Reproducibility of atomistic friction computer experiments: a molecular dynamics simulation study	7

Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics	7
In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (M^pro) of SARS-CoV-2	7
Assessment of sulfobutylether-beta-cyclodextrin as a promising Fluorometholone molecule container: DFT, Docking, Molecular dynamics and MM-PBSA free energy calculations	7
Effects of chain length on the structure and dynamics of polyvinyl chloride during atomistic molecular dynamics simulations	7
Dehydration of acetic acid using layered graphene oxide (GO) membrane through forward osmosis (FO) process: a molecular dynamics study	7
Effect of water medium on material removal and sub-surface defect evolution in nano-cutting of single-crystal γ-TiAl alloy	7
First-principles investigation of the structure and electronic properties of graphene toward Li adsorption	7
First principle study on the mechanical response of ZrC and ZrN at high-pressure conditions: anisotropy perspective	6
Novel inhibitors design through structural investigations and simulation studies for human PKMTs (SMYD2) involved in cancer	6
Investigation of the thermal conductivity of tetrabenzo[8]circulene (TB8C) by molecular dynamics simulation	6
Thermal conductivity of perfect and defective carbon nanotubes functionalized with carbene: a molecular dynamics study	6
On the synergistic effect of asphaltene and surfactant to reduce n-dodecane–water interfacial tension: insights from molecular dynamics simulations	6
Computational study of nanoscale mechanical properties of Fe–Cr–Ni alloy	6
Molecular dynamics simulations of friction behaviours on nano-textured silicon surfaces	6
Molecular insight into the structure and dynamics of LiTf₂N/deep eutectic solvent: an electrolyte for Li-ion batteries	6
Local structure in lithium chloride solution: a Monte-Carlo simulation study	6
Implication of Ab Initio, QM/MM, and molecular dynamics calculations on the prediction of the therapeutic potential of some selected HDAC inhibitors	6
Investigation of the interfacial interaction of carbon nanomaterials with asphalt matrix: insights from molecular simulations	6
Anti-cancer potentials of aervine validated throughin silicomolecular docking, dynamics simulations, pharmacokinetic prediction andin vitroassessment of caspase – 3 in SW480 cell line	6
Where is the hydrodynamic limit?	6
Application of T_4,4,4-graphyne for anode of Na-ion battery: first principle theoretical study	6
First principles computation of insulator–semiconductor–metal transition and its impact on structural, elastic, mechanical, anisotropic and optical properties of CsSrF₃ under systematic sta	6
A first principles study of adsorption of hydrazine on C₂₀, C₄₀ and C₆₀ fullerene nanoclusters	6
Porous material adsorbents ZIF-8, ZIF-67, Co/Zn-ZIF and MIL-127(Fe) for separation of H ₂ S from a H ₂ S/CH ₄	6
Investigating the binding affinities of fructose and galactose to human serum albumin: simulation studies	5
Mechanical properties of MoS₂ nanotubes under tension: a molecular dynamics study	5
Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate	5
Structural based investigation of novel pyrazole-thiazole Hybrids as dual CDK-1 and CDK-2 inhibitors for cancer chemotherapy	5
Relaxation dynamics in lattice reverse Monte Carlo	5
Hydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation	5
In-silico analysis of deleterious single nucleotide polymorphisms of PNMT gene	5
Molecular dynamics investigation of the mechanical properties and fracture behaviour of hydroxyl-functionalised carbon and silicon carbide nanotubes-reinforced polymer nanocomposites	5
Nano-CaCO₃ enhances PVA fiber-matrix interfacial properties: an experimental and molecular dynamics study	5
Aging resistance of polyurethane/graphene oxide composite modified asphalt: performance evaluation and molecular dynamics simulation	5
Effects of orientation and twin boundary spacing on the mechanical behaviour of γ-TiAl alloy	5
Micro-mechanical properties and damage mechanisms of coal under cyclic loading: A nanoindentation experiment and molecular dynamics simulation	5
Controversies about hydrogen bonds in water molecules on the influence of high magnetic fields: implications on structural and electronic parameters	5
Online and desktop graphical user interfaces for xtb programme from atomistica.online platform	5
A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions	5
Voltage–current behavior of 4-phenylamino-3-penten-2-one and its derivatives molecular switch: a first-principles study	5
Orientation-dependent electrostatic interaction between inverse patchy colloids	5
Computational study on the effect of steric hindrance in functionalised Zr-based metal-organic frameworks on hydrocarbon storage and separation	5
Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications	5
First-principles characterisation and comparison of clean, hydrated, and defect α-Al₂O₃ and α-Fe₂O₃ (110) surfaces	5
Nucleation and relaxation processes in weak solutions: molecular dynamics simulation	4
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective	4
Adsorption of organic compounds at the surface of Enceladus’ ice grains. A grand canonical Monte Carlo simulation study	4
Molecular simulation of a fluorescent sensor of 2-(1-H-benzoimidazole)-N-phenylcarbotiamide for selective detection of Ni²⁺ in aqueous media	4
Molecular dynamics and intrinsic disorder analysis of the SARS-CoV-2 Nsp1 structural changes caused by substitution and deletion mutations	4
Molecular dynamics perspective of condensation over a hybrid wetting surface	4
Probing the mechanical and deformation behaviour of CNT-reinforced AlCoCrFeNi high-entropy alloy – a molecular dynamics approach	4
Considerations when calculating the mechanical properties of single crystals and bulk polycrystals from molecular dynamics simulations	4
Dissipative particle dynamics simulations of end-cross-linked nanogels	4
Microsolvation of phenol in water: structures, hydration free energy and enthalpy	4
A molecular dynamics simulation on tunable and self-healing epoxy-polyimine network based on imine bond exchange reactions	4
A ReaxFF molecular dynamics study on the hydropyrolysis process of Huadian oil shale kerogen	4
Effect of vacancy defects on the thermal transport of β-Ga₂O₃	4
Enhancing the mechanical properties of calcium silicate hydrate by engineering graphene oxide structures via molecular dynamics simulations	4
Structural dynamics of Rhipicephalus microplus serpin-3	4
Effects of tool rake angle and workpiece surface roughness on nanocutting of cu investigated using Multiscale simulation	4
Improved cutoff functions for short-range potentials and the Wolf summation	4
Molecular dynamics simulation of the interfacial properties of methane-water and methane-brine systems	4
Conformational and intermolecular structure of stereoregular isomers of poly(acrylic acid) (PAA) and Na⁺-poly(acrylate) polyelectrolyte (Na⁺-PAA) in dilute aqueous solution: a mo	4
Isotropic pressure-induced electronic band structure of BaTiO₃, SrTiO₃ and CaTiO₃ with its impact on structural and optical properties: ab-initio calculation	4
Crystallisation competition between cubic and hexagonal ice structures: molecular-dynamics insight	4
Tensile deformation behaviours of polycrystalline Cu₈₀Ni₂₀ alloy: insights from molecular dynamics simulations	4
DFT simulation of barrier heights, infrared and Raman spectra, and investigation of vibrational characteristics of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide and its N-methyl v	4
Rheological study of the effects of size/shape of graphene oxide and SiO₂ nanoparticles on shear thickening behaviour of polyethylene glycol 400-based fluid: molecular dynamics simulation	4
Ionic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume	4
Drug repurposing approach against Mycobacterium tuberculosis Enoyl-[acyl-carrier-protein] reductase: insight from molecular dynamics simulations	4
Correlation between the fouling of different crystal calcium carbonate and Fe₂O₃ corrosion on heat exchanger surface	4
First-principles calculations to investigate optical and electrical properties of the half-Heusler materials TiXSn (X = Ni, Pt)	4
Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study	4
Effects of AgTi₃ intermetallic on suppression of Ag agglomeration: a theoretical study	4
The metric resolvability and topological characterisation of some molecules in H1N1 antiviral drugs	4
Effect of the atomic construction and preparation procedure on the deformation behaviour of CuZr metallic glasses	4