Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid

A combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate

(2017) Ruchi Srivastava et al.   JOURNAL OF MOLECULAR STRUCTURE

Theoretical and vibrational spectroscopic approach to keto-enol tautomerism in methyl-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3-oxopropanoylcarbamate

(2016) Hatice Arı et al.   JOURNAL OF MOLECULAR STRUCTURE

Theoretical study of ligand and solvent effects on optical properties and stabilities of CdSe nanoclusters

(2016) Jiao Sun et al.   JOURNAL OF MOLECULAR STRUCTURE

Tautomeric stability, molecular structure, NBO, electronic and NMR analyses of salicylideneimino-ethylimino-pentan-2-one

(2016) Ayoub Kanaani et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis and Evaluation of New 1,3,4-Thiadiazole Derivatives as Antinociceptive Agents

(2016) Mehlika Altıntop et al.   MOLECULES

A combined TD-DFT and spectroscopic investigation of the solute–solvent interactions of efavirenz

(2016) Maryam A. Jordaan et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Thermodynamic study of the chemical vapor deposition in the SiCl3CH3–NH3–H2 system

(2015) Haitao Ren et al.   CHEMICAL PHYSICS LETTERS

FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine

(2015) Maha S. Almutairi et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Synthesis and biological activities of novel 1,2,4-triazole derivatives containing 1,2,3-thiadiazole ring

(2014) Yuedong Li et al.   CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

IR, 1H NMR and DFT studies of novel bis-Betti base derivatives of 2,6-dihydroxynaphthalene: Thermodynamic control of diastereoselectivity and configurational preference

(2014) Mehdi Zamani et al.   JOURNAL OF MOLECULAR STRUCTURE

Theoretical investigations on the molecular structure, vibrational spectral, HOMO–LUMO and NBO analysis of 9-[3-(Dimethylamino)propyl]-2-trifluoro-methyl-9H-thioxanthen-9-ol

(2014) Y. Sheena Mary et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Synthesis and bioactivities of novel thioether/sulfone derivatives containing 1,2,3-thiadiazole and 1,3,4-oxadiazole/thiadiazole moiety

(2013) Wei-Ming Xu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and Antifungal Activity of Novel 1,2,4-Triazole Derivatives Containing 1,2,3-Thiadiazole Moiety

(2013) Cheng-Xia Tan et al.   JOURNAL OF HETEROCYCLIC CHEMISTRY

Conformational stability, vibrational spectra, HOMO–LUMO and NBO analysis of 1,3,4-thiadiazolidine-2,5-dithione with experimental (FT-IR and FT-Raman) techniques and scaled quantum mechanical calculations

(2013) R. John Xavier et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Synthesis, bioactivity and DFT structure–activity relationship study of novel 1,2,3-thiadiazole derivatives

(2012) Xing-Hai Liu et al.   RESEARCH ON CHEMICAL INTERMEDIATES

Structural, vibrational (FT-IR and FT-Raman) and UV–Vis spectral analysis of 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea by DFT method

(2012) C. Meganathan et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Design, Synthesis, Biological Activities, and 3D-QSAR of New N,N′-Diacylhydrazines Containing 2-(2,4-dichlorophenoxy)propane Moiety

(2011) Xing-Hai Liu et al.   Chemical Biology & Drug Design

Phase Transfer–Catalyzed, One-Pot Synthesis of Some Novel N-Pyrimidinyl-N′-nicotinyl Thiourea Derivatives

(2011) Xing-Hai Liu et al.   PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS

Natural bond orbital methods

(2011) Eric D. Glendening et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Synthesis, characterization, antiamoebic activity and cytotoxicity of novel 2-(quinolin-8-yloxy) acetohydrazones and their cyclized products (1,2,3-thiadiazole and 1,2,3-selenadiazole derivatives)

(2010) Faisal Hayat et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Experimental and theoretical studies on o-, m- and p-chlorobenzylideneaminoantipyrines

(2010) Ran Zhang et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Isolation and Identification of Chlorinated Genistein fromActinoplanessp. HBDN08 with Antioxidant and Antitumor Activities

(2009) Wen-Sheng Xiang et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B