Reaction of N-methylformamide with dimethyl carbonate: a DFT study

2024-9-1

Chemical reactivity inside carbon cages: theoretical insights from a fullerene confinement

2024-8-17

Machine learning for pyrimidine corrosion inhibitor small dataset

2024-8-1

Electronic and optical properties of several cluster-assembled materials based on Zn12O12: a first-principles study

2024-8-1

Exploring host–guest interactions of bis(4-nitrophenyl)squaramide with halide anions: a computational investigation in the gas-phase and solution

2024-7-25

Substitution-induced band shifts and relative population of cis–trans azobenzene

2024-7-15

Product state-resolved reactive scattering calculations using stair shaped grids in hyperspherical coordinates for the quantum wave packet method

2024-7-12

Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study

2024-7-1

Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study

2024-7-1

Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study

2024-7-1

Energy calculations for sodium vs. potassium on a prokaryotic voltage-gated sodium channel: a quantum-chemical study

2024-6-22

On the Spin-Coupled description of the pi system of the cyclopentadienyl anion

2024-6-19

Transformation to a geminal basis and stationary conditions for the exact wave function therein

2024-6-18

Structure and properties of 4a,5,7a, 8-tetrahydro-4H-imidazolo [4,5-b] [1, 2, 5] oxadiazolo [3,4-e] pyrazine-6 (7H)-ketone based energetic derivatives

2024-6-17

Molecular design and energetic properties of 4H, 8H difurazano [3,4-b; 3′, 4′-e] pyrazine derivatives

2024-6-17

DFT and machine learning for predicting hydrogen adsorption energies on rocksalt complex oxides

2024-6-1

Computational screening of matrix metalloproteinase 3 inhibitors to counteract skin aging from phytochemicals of Nelumbo nucifera Gaertn

2024-6-1

Topological analysis of the electron density in the chromium–manganese chalcogenide clusters, [E2CrMn2(CO)9]−2 (E = S, Se, Te)

2024-6-1

Improving the stability of 2-phenyl-1,3-dimethyl imidazolium cations under alkaline conditions through various substitution strategies

2024-6-1

A computational study into the mechanism and selectivities of the reaction of 1, 1-diaryl-2-isopropylidene-3-methylenecyclopropane (DIMCP) with C, N-diarylnitrone

2024-5-29

Theoretical investigation to predict properties of CL-20/HMX cocrystal explosive with adulteration crystal defect: a molecular dynamics (MD) study

2024-5-22

Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey

2024-5-20

Mechanistic investigation on the gas-phase thermal decomposition of triazene-bridged nitro-1,2,4-triazole

2024-5-18

Theoretical insights into the chiral separation of levobunolol

2024-5-18

A theoretical study of the comparison of gas-phase electronic properties and structure of pyridinium-based ionic liquids with different anions (chloride, bromide and iodide)

2024-5-1

Permanent electric dipole moment of diatomic molecules using relativistic extended–coupled–cluster method

2024-5-1

Investigation of solvent effects on the aromaticity of hydroxybenzenes, considering magnetically induced current densities in adducts with explicit water molecules

2024-4-28

On the shoulder of giants

2024-4-24

Performance of C60 fullerene, pristine, and Si/Al-doped B12N12 fullerenes as potential sensor for dacarbazine drug

2024-4-22

Silatranes and germatranes as the systems with intramolecular tetrel bonds

2024-4-16

Quenching of reactive species by Avenanthramides: theoretical insight to the thermodynamics of electron transfer

2024-4-1

Reaction of [2-(3-hetaryl-1,2,4-triazol-5-yl)phenyl]amines with ketones: a density functional theory study

2024-4-1

First-principles calculations on the structures and electronic properties of the TMW2On (TM = Mn–Ni, n = 1–6) clusters

2024-4-1

Redox properties of PbO2, IrO2 and SnO2 (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble

2024-3-30

Adsorption and separation effects of typical metal nuclides on the WS2 surface: a DFT study

2024-3-25

Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands

2024-3-25

Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems

2024-3-22

Size-dependent optical properties of [6]-, [8]- and [10]Cycloparaphenylene dications: the role of degenerate states

2024-3-22

Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference

2024-3-22

Insights into the HO· and HOO· radical scavenging activity of aryl carbamate derivative: a computational mechanistic and kinetic investigation

2024-3-19

Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study

2024-3-15

A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [Mo–Ru–Co(µ3–S)(CO)8(Cp)COOCH3], (Cp = η5-C5H4)

2024-3-13

Isomerization pathway of a C–C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study

2024-3-13

Constructing one-dimensional supramolecular polymer structures using particle swarm optimization technique

2024-3-1

Unraveling the reaction pathways of cyclotrisilenes: a computational analysis

2024-3-1

The graphene-supported transition metal cluster as efficient electrocatalyst for nitrogen reduction reaction

2024-2-27

Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study

2024-2-24

The global low-energy structures of Al–Si eutectic and hypereutectic

2024-2-21

A DFT study on spring property of helicenes

2024-2-1

Three isoelectronic families of X$$_4$$Y$$_4$$ cubic systems

2024-2-1