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

GMXPolymer: a generated polymerization algorithm based on GROMACS

2024-9-1

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

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

New global minimum conformers for the Pt$$_{19}$$ and Pt$$_{20}$$ clusters: low symmetric species featuring different active sites

2024-8-17

Charge transfer interaction revisited by a Fermi-Dirac derived approach

2024-8-13

Mechanical strain effect on the optoelectronic properties and photocatalysis applications of layered AlN/GaN nanoheterostructure

2024-8-13

Enhanced thermoelectric performance of Hf-doped ZrNiSn: a first principle study

2024-8-13

Density functional theory guide for copolymerization mechanism between allyl radical with radicalophile: photo-driven radical mediated [3 + 2] cyclization

2024-8-13

Structural, wide band gap half-metallic, and pressure-dependent thermodynamic predictions of Li2TMMgO6 (TM = V, Nb, and Ta) double perovskites

2024-8-12

First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(NH4)2(DNAT)]

2024-8-9

Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory

2024-8-8

Molecular dynamics simulation of DNAN/DNB cocrystal PBXs

2024-8-8

Computational insights into the structure and decomposition behaviors of 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide under high pressure up to 10 GPa

2024-8-7

Molecular simulation of the slurrying mechanism in microplastic semi-coke water slurry

2024-8-6

Theoretical insight into physical characteristics of lead-free perovskites Rb2TlSbX6 (X = Cl, Br, I) for optoelectronic devices

2024-8-6

Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation

2024-8-6

Phographene as a new carbon allotrope for adsorption and detection of SO2, AsH3, NO2, CF3H, and CO2 air pollutant gaseous species

2024-7-31

DRML-Ensemble: drug repurposing method based on feature construction of multi-layer ensemble

2024-7-31

A DFT study on the heterolytic bond cleavage of hydrazones under cathodic conditions in acetonitrile

2024-7-31

Predicting immune response targets in orthoflaviviruses through sequence homology and computational analysis

2024-7-31

Investigating the impact of two representative nitro explosives on the thermal decomposition mechanism of DNTF through ab initio molecular dynamics

2024-7-30

Molecular dynamics study on the physical compatibility of SEBS/plasticizer blend systems

2024-7-30

Study on the regulation of ε-CL-20 by an external electric field

2024-7-29

KLD: a program to elucidate the localization of the Fermi and Coulomb holes in molecular systems

2024-7-29

Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of coumarin derivatives

2024-7-29

Insight into the interaction between amino acids and SO2: Detailed bonding modes

2024-7-29

Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds

2024-7-27

Mechanistic investigation of methanol-to-olefins conversion catalyzed by H-ZSM-5 zeolite: a DFT study

2024-7-27

Temperature dependence of the near infrared absorption spectrum of single-wall carbon nanotubes dispersed by sodium dodecyl sulfate in aqueous solution: experiments and molecular dynamics study

2024-7-27

Enhanced molecular first hyperpolarizabilities with Reichardt’s type of zwitterions: a computational study on roles of various monocyclic aromatic bridges

2024-7-26