Results 1 to 10 of about 7,558,016 (299)

Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis. [PDF]

Int J Mol Sci, 2023
Safronov NE, Kostova IP, Palafox MA, Belskaya NP.   +3 more
europepmc   +1 more source

Identification and In Silico Selection of Novel Antioxidant Peptides from Asian Swamp Eel Bone: Quantum Chemical Calculations, Molecular Docking, and Zebrafish Model Validation. [PDF]

Antioxidants (Basel)
Wang X, Zhang J, Chen B, Wang X, Bhullar KS, Yang Y, Liu H, Wang L, Cai C, Zhou W.   +9 more
europepmc   +1 more source

The Equilibrium Molecular Structure of Cyclic (Alkyl)(Amino) Carbene Copper(I) Chloride via Gas-Phase Electron Diffraction and Quantum Chemical Calculations. [PDF]

Molecules, 2023
Belyakov AV, Altova EP, Rykov AN, Sharanov PY, Shishkov IF, Romanov AS.   +5 more
europepmc   +1 more source

A Comprehensive Dataset of Chemical Reactions Covering Second and Third Row Elements with Million-Scale Quantum Chemical Calculations. [PDF]

Sci Data
Lee K, Kang S, Kang B, Son WJ, Lee S, Kim DS, Kim WY.   +6 more
europepmc   +1 more source

Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic Clusters. [PDF]

ACS Omega, 2022
Mahamiya V, Bhattacharyya P, Shukla A.
europepmc   +1 more source

Determination and Validation of Standard Enthalpies of Formation and Sublimation of Potassium Salts Using Solution Calorimetry and Quantum-Chemical Calculations. [PDF]

ChemistryOpen
Amanollahi Z, Zaitsau DH, Müller K, Bokareva OS, Siewert R.   +4 more
europepmc   +1 more source

Visible light-driven photocatalysts, quantum chemical calculations, ADMET-SAR parameters, and DNA binding studies of nickel complex of sulfadiazine. [PDF]

Sci Rep, 2023
Pandya SB, Socha BN, Dubey RP, Patel UH, Patel RH, Bhatt BS, Thakor P, Bhakhar S, Vekariya N, Valand J.   +9 more
europepmc   +1 more source

Design and Color Prediction of Anthracene-Based Dyes Based on Quantum Chemical Calculations. [PDF]

Molecules
Li Y, Zhang J, Bai M, Li H, Ke Z, Zhou C.   +5 more
europepmc   +1 more source

Activation of H₂S by Atomic Cr, Mn, and Fe: Matrix Infrared Spectra and Quantum Chemical Calculations. [PDF]

ACS Omega, 2022
Zhao J, Wang X.
europepmc   +1 more source

Cyclopenta-Fused Polyaromatic Hydrocarbon (CP-PAH) Radicals: Synthesis, Characterization, and Quantum Chemical Calculations. [PDF]

Chemistry
Acan AS, Wenzel JO, Podlech J.
europepmc   +1 more source