Computational Chemistry as Applied in Environmental Research: Opportunities and Challenges
The constant development of computer systems and infrastructure has allowed
computational chemistry to become an important component of environmental chemistry …
computational chemistry to become an important component of environmental chemistry …
Nitrogen as a probable problematic factor of computational chemistry: A benchmarking study
In the present study, theoretical IR frequencies and geometric parameters of triamterene,
furosemide, and triamterene-furosemide salt were investigated. ORCA software was …
furosemide, and triamterene-furosemide salt were investigated. ORCA software was …
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory
FR Dutra, R Custodio - Computational and Theoretical Chemistry, 2024 - Elsevier
This study utilizes direct and isodesmic methods to determine the pKa of monocarboxylic
acids. Twenty-four density functionals are tested using Dunning's aug-cc-pVDZ and aug-cc …
acids. Twenty-four density functionals are tested using Dunning's aug-cc-pVDZ and aug-cc …
Synthesis, spectroscopic characterization, crystal structure and computational studies of two new N-aroyl-N′-(2, 4, 6-tribromophenyl) thioureas
Two new compounds, N-benzoyl-N'-tribromophenylthiourea (I) and 4-nitrobenzoyl-N'-
tribromophenylthiourea (II), were synthesized and characterized by 1 H NMR, 13 C NMR, IR …
tribromophenylthiourea (II), were synthesized and characterized by 1 H NMR, 13 C NMR, IR …
Synthesis, spectroscopic and structural characterization of two (2, 4, 6-tribromophenyl) thiourea
Two new compounds N-Benzoyl-N'-tribromophenyl thiourea (C 14 H 9 Br 3 N 2 OS)(I) and 4-
Nitrobenzoyl-N'-tribromophenyl thiourea (C 14 H 8 Br 3 N 3 O 3 S)(II) were synthesized and …
Nitrobenzoyl-N'-tribromophenyl thiourea (C 14 H 8 Br 3 N 3 O 3 S)(II) were synthesized and …