Results 131 to 140 of about 17,005 (204)

Theoretical insights into seawater metal ion binding on β-d-ribose: site selectivity, thermodynamics, and electronic properties. [PDF]

RSC Adv
Kanaani A, Akbari M, Vakili A.
europepmc   +1 more source

Comparing Homodimer and Homotrimer Noncovalent Complexes Involving Coinage Metals: A Theoretical Perspective. [PDF]

Chemphyschem
Burguera S, Bauzá A.
europepmc   +1 more source

Transition metal-induced excess electron localization driving the giant first hyperpolarizability in alkaline earthides: a DFT and TD-DFT study. [PDF]

RSC Adv
Hussain J, Hussain R, Tahreem D, Ahsan A, Arshad M, Ayub K.   +5 more
europepmc   +1 more source

Combining X‑ray Diffraction, Solid-State NMR, and Computational Chemistry for Structural Insights and Performance Evaluation of GIPAW/GIAO ¹³C Chemical-Shift Calculations for Lamivudine and Three Pharmaceutical Salts. [PDF]

ACS Omega
Dias-Silva JR, Ferreira VS, Martins FT, Lacerda Júnior V, de Souza PL, Marinho TMF, Queiroz Júnior LHK.   +6 more
europepmc   +1 more source

Donor-acceptor dichotomy in novel Schiff bases: comprehensive spectroscopic and DFT investigation of intramolecular hydrogen bonding and charge-transfer properties. [PDF]

RSC Adv
El Batouti M, El-Mossalamy EH, Elewa MM.
europepmc   +1 more source

Ethyl 4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate: crystal structure, computational analysis, and drug likeness studies. [PDF]

BMC Chem
Muhsinah AB, Kheder NA, Elhaty IA, Mabkhot YN.   +3 more
europepmc   +1 more source

Synthesis, crystal structure at 100 K, Hirshfeld surface analysis, DFT calculations, antioxidant evaluation and molecular docking study of N,N'-diformohydrazide. [PDF]

Sci Rep
Bouhraoua A, Messali M, Sid A, Lgaz H, Bouchene R, Selatnia I, El Messaoudi N, Soliman AG, Alrashdi AA, Abou-Krisha MM.   +9 more
europepmc   +1 more source

Assessing Zn₁₂O₁₂ nanocage for the elimination of ciprofloxacin from drinking water using DFT simulations. [PDF]

Sci Rep
Ali Q, Khan H, Khan S, Alam M, Shah A, AlAsmari AF, Alasmari F, Khan M.   +7 more
europepmc   +1 more source

Quantum Chemical Insights into the Initial Reaction Pathways Governing the Self-Ignition of Hypergolic Ionic Liquids with H₂O₂. [PDF]

ACS Omega
Nogamida M, Mori H.
europepmc   +1 more source

graphpancake: a Python package for representing organic molecules as molecular graphs utilizing electronic structure theory. [PDF]

J Cheminform
Sil S, Maskeri MA, Scheidt KA.
europepmc   +1 more source