Journal of Molecular Modeling

Titel Veröffentlichungsdatum Sprache Zitate
Enhancement of gas adsorption on transition metal ion–modified graphene using DFT calculations2024/02/17English
COSMO-RS-based assessment of thermodynamic tools in predicting the polar and non-polar solvents efficiency in vegetable oil extraction2024/02/17English
A theoretical investigation on the synergetic effect of hydrogen-bonding interactions and thermodynamic property in the 1: 2 (azacyclopentane-2-one: N-methylolacetamide) ternary complex2023/02/16English
Rare deleterious mutations in Bruton’s tyrosine kinase as biomarkers for ibrutinib-based therapy: an in silico insight2023/03/29English
A comparable DFT study on reaction of CHCl•− with O3 and S2O2023/03/03English
Influence of functional groups in chemical reactivity and optoelectronic properties of novel glycidyl nitrate copolymers (GNCOP): a DFT study2023/03/01English
Assessment of the performance of six indices in predicating the aromaticity of planar porphyrinoids2023/03/01English
Dynamics of TUBB protein with five majorly occurring natural variants: a risk of cortical dysplasia2023/03/16English
Electronic structure, cationic, and excited states of nitrogen-containing spiroborates2023/02/17English
Building a new reasonable molecular theory⊗2024/01/23English
Studying the influence of surface roughness with different shapes and quantities on convective heat transfer of fluid within nanochannels using molecular dynamics simulations2024/01/16English
Theoretical investigations on electronic structure and optoelectronic properties of vinyl fused monomeric and oligomeric benzimidazole derivatives using DFT and TDDFT techniques2024/01/16English
Effects of intramolecular hydrogen bonding on nuclear magnetic resonance, electron paramagnetic resonance and molecular docking studies: Mexiletine molecule2024/01/16English
Structure-based drug design and molecular dynamics studies of an allosteric modulator targeting the protein–protein interaction site of PDK12024/01/26English
Energy spectrum of selected diatomic molecules (H2, CO, I2, NO) by the resolution of Schrodinger equation for combined potentials via NUFA method2024/01/29English
Solvation energies of the ferrous ion in water and in ammonia at various temperatures2024/01/29English
Molecular dynamics study of the mechanical properties of hydrated calcium silicate enhanced by functionalized carbon nanotubes2024/01/25English
Theoretical study on formation mechanism of acetic acid associating configurations and their distributions under saturated conditions2024/01/25English
Investigation of dislocation and twinning behavior in HMX under high-velocity impact employing molecular dynamics simulations2024/01/25English
Simulation study of the effect of OGs on the adsorption of formaldehyde on modified activated carbon2024/01/19English
In silico identification of novel stilbenes analogs for potential multi-targeted drugs against Alzheimer’s disease2023/06/14English
Ab initio study of molecular properties of l-tyrosine2023/07/13English
Ortho-para interconversion of nuclear states of H2O through replica transition state: prospect of quantum entanglement at homodromic Bjerrum defect site2023/07/12English
Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies2023/07/13English
Interfaces in reinforced epoxy resins: from molecular scale understanding towards mechanical properties2023/07/12English
Kinetic simulation study of femtosecond laser processing of graphene oxide: first-principles2023/07/27English
Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamics2023/06/01English
Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular $$\text {I}_{2}^{-}$$ anion including breit interactions2023/06/13English
The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds2023/06/29English
Tuning the transport properties of tetracene-based single-molecule junctions with chemical or structural variation of side and anchoring groups2023/06/13English