Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities

2024-10-3

Influence of polypropylene fibers on the tensile mechanical properties of calcium silicate hydrate: molecular simulation

2024-10-2

Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions

2024-10-2

Approximate resolutions of the Schrodinger theory applying the WKB approximation for certain diatomic molecular interactions

2024-9-30

Hydrophenoxylation of alkynes by gold catalysts: a mini review

2024-9-30

Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach

2024-9-30

Investigation of structural, elastic, electronic, and optical properties of lead-free double perovskites Cs2XBeBr6 (X = Ge, Sn): a first-principles DFT study

2024-9-29

Temperature and pressure effects on the decomposition mechanisms of 2,6-diamino-3,5-dinitropyrazine-1-oxide crystal: ab initio molecular dynamics study

2024-9-28

Rational analysis of hydrogen bonding interaction in phenazine, 2-hydroxynaphthalene (1:1) cocrystal: from molecular modeling to photophysical properties

2024-9-27

Analytical potential energy functions for CO$$^+$$ in its ground and excited electronic states

2024-9-27

Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer’s disease

2024-9-26

Intermolecular interactions in water and ethanol solution of ethyl acetate: Raman, DFT, MEP, FMO, AIM, NCI-RDG, ELF, and LOL analyses

2024-9-25

Theoretical investigation of potential energetic material CL-20/TNBP co-crystal explosive based on molecular dynamics method

2024-9-24

Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model

2024-9-24

Insight from atomistic molecular dynamics simulations into the supramolecular assembly of the aldo-keto reductase from Trypanosoma cruzi

2024-9-24

Characterization of 1,1- and 1,2-ethenedithiol, elusive compounds of potential astrochemical interest

2024-9-24

Hyperhardness and hypersoftness of atoms and their ions

2024-9-21

Reactivity assessment of oligomeric systems associated with crystalline and amorphous cellulose for bioethanol production: a DFT study

2024-9-20

Optimizing non-fullerene acceptor molecules constituting fluorene core for enhanced performance in organic solar cells: a theoretical methodology

2024-9-19

Energy spectra with the Dirac equation of the q-deformed generalized Pöschl-Teller potential via the Feynman approach for $$^{39}K_{2}\left( a^{3}\sum _{u}^{+}\right) $$

2024-9-18

Information-theoretic quantities as effective descriptors of electrophilicity and nucleophilicity in density functional theory

2024-9-18

Tutton salt (NH4)2Zn(SO4)2(H2O)6: thermostructural, spectroscopic, Hirshfeld surface, and DFT investigations

2024-9-17

Synergistic charge-transfer dynamics of novel D-D-A-π-A framework containing indoline-benzo[d][1,2,3]thiadiazole based push-pull sensitizers: from structural engineering to performance metrics in photovoltaic solar cells

2024-9-17

Cu(β-diketonato)2 bathochromic shifts from the ultraviolet towards the visible region

2024-9-17

Computational study of the supramolecular complexation of azocompounds with cucurbit[7]uril: effects on the production and release of free radicals

2024-9-17

A statistical physics–based physicochemical study of l-phenylalanine adsorption on activated carbon

2024-9-16

Comparisons between full molecular dynamics simulation and Zhang’s multiscale scheme for nanochannel flows

2024-9-16

Hydrogen bonding in 2,2,2-trifluoroethanol

2024-9-14

On the link between the reaction force constant and conceptual DFT

2024-9-14

Codoped germanene with 3p and 4p elements elements

2024-9-13

Hydroxyl radical-induced C1′-H abstraction reaction of different artificial nucleotides

2024-9-13

Study on low-rank coal flotation collector screening and performance based on molecular polarity index

2024-9-10

Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis

2024-9-9

The structural, electronic, optical, thermoelectric, and magnetic properties of the Perovskite PrFeO3: DFT and Monte Carlo simulations

2024-9-6

FEM simulation of SARS-CoV-2 sensing in single-layer graphene-based bionanosensors

2024-9-6

Theoretical study on multi-perspective interaction analysis of ADN and ADN-H2O-CH3OH solutions

2024-9-6

A new dual-functional strategy to desensitize and sense the explosive and toxic 1,3,5-trinitro-1,3,5-triazinane by cyclo[n]carbons (n = 10,14,18)

2024-9-4

The origin of selectivity in the trimerization of 1,3-cyclopentadiene from an activation strain perspective

2024-9-3

Structural, mechanical, electronic, vibrational properties and hydrogen bonding of a novel energetic ionic 5, 5′-dinitroamino-3, 3′-azo-oxadiazole 4, 7-diaminopyridazino [4, 5-c] furoxan salt

2024-9-3

Theoretical study of adsorption of gas (CO, CO2, NH3) by metal (Au, Ag, Cu)-doped single-layer WS2

2024-9-3

Advancing rational pesticide development against Drosophila suzukii: bioinformatics tools and applications—a systematic review

2024-9-1

GMXPolymer: a generated polymerization algorithm based on GROMACS

2024-9-1

High-throughput screening on optoelectronic properties of two-dimensional InN/GaN heterostructure from first principles

2024-8-31

First-principles study of the structure, electronic and optical properties of monolayer ZrX3 (X = S, Se, Te)

2024-8-29

Theoretical modeling of electronic absorption spectra of ionized species of β-diketones

2024-8-24

Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol

2024-8-21

Structural, electronic, and NLO properties of two acridone alkaloîds: DFT and TD-DFT studies

2024-8-21

Computational study on the Maillard reactions of glucose and galactose with lysine

2024-8-20

The effect of strain effect on WS2 monolayer as a potential delivery carrier for anti-myocardial infarction drug: First-principles study

2024-8-20

Theoretical study of potential energetic material CL-20/DNAN eutectic explosive based on molecular dynamics method

2024-8-19