O uso de pseudopotenciais e modelos HF/MP2/DFT na previsão de freqüências vibracionais em complexos metálicos The use of pseudopotentials and HF/MP2/DFT models for the prediction o... by Tiago Giannerini, Claudio Alberto Téllez Soto, Eduardo Hollauer

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Analysis of Higher Overtone Vibrational Frequencies in Cyclohexane Using a Lie Algebraic Approach by J. Vijayasekhar, M.V. Subba Rao, T. Sreenivas

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Synthesis of Novel Tritopic Hydrazone Ligands: Spectroscopy, Biological Activity, DFT, and Molecular Docking Studies by Sharmin Akther Rupa, Md. Rassel Moni, Md. Abdul Majed Patwary, Md. Mayez Mahmud, Md. Aminul Haque, Jamal Uddin, S. M. Tareque Abedin

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The Role of Vibrational Anharmonicity in the Computational Study of Thermal Spin Crossover by Jianfang Wu, Carmen Sousa, Coen de Graaf

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Vibrational Frequencies of Phosphorus Trichloride with the Vibrational Hamiltonian by J. Vijayasekhar, K. Lavanya, M.V. Phani Kumari

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Molecular simulation, vibrational spectroscopy and global reactivity descriptors of pseudoephedrine molecule in different phases and states by Ramesh Rijal, Manoj Sah, Hari Prasad Lamichhane

Subjects: “…Vibrational frequencies…”
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Spectroscopic Constants and Anharmonic Vibrational Frequencies of C(O)OC, c-C₂O₂ and Their Silicon-Containing Analogues by Olivia A. Harwick, Ryan C. Fortenberry

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Infrared study of some 2-substituted-6-hydroxy-4-pyrimidine carboxylic acids. Correlation with MO-calculations by IVAN O. JURANIC, BRATISLAV Z. JOVANOVIC, UBAVKA B. MIOC, LJUBINKA J. BOGUNOVIC

Subjects: “…calculation of vibrational frequencies…”
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Infrared study of some 2-substituted-6-hydroxy-4-pyrimidine carboxylic acids: Correlation with MO-calculations by Bogunović Ljubinka J., Mioč Ubavka B., Jovanović Bratislav Ž., Juranić Ivan O.

Subjects: “…calculation of vibrational frequencies…”
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Experimental and computational investigations of some new cabamothioate compounds by Nahid Shajari, Hooriye Yahyaei, Ali Ramazani

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Some new studies on intermolecular interaction of C3-Ar complex by Zhao Aiqing, Wang Hongli, Zheng Rui

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Poly (O-Aminophenol) Produced by Plasma Polymerization Has IR Spectrum Consistent with a Mixture of Quinoid & Keto Structures by Natalie M. Stuart, Karl Sohlberg

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<i>Cis/Trans</i> Energetics in Epoxide, Thiirane, Aziridine and Phosphirane Containing Cyclopentanols: Effects of Intramolecular OH⋯O, S, N and P Contacts by Ben E. Smith, Jeremy M. Carr, Gregory S. Tschumper

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Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation by Meryem Evecen

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Systematic Study of Different Types of Interactions in α-, β- and γ-Cyclodextrin: Quantum Chemical Investigation by Imre Bakó, László Jicsinszky, Szilvia Pothoczki

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From Infrared Spectra to Macroscopic Mechanical Properties of sH Gas Hydrates through Atomistic Calculations by Shaden M. Daghash, Phillip Servio, Alejandro D. Rey

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Crystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-diox... by Wulan Zeng, Xia Wang, Yunju Zhang

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Chemical Orderings in CuCo Nanoparticles: Topological Modeling Using DFT Calculations by Konstantin M. Neyman, Pere Alemany

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Excited State Frequencies of Chlorophyll f and Chlorophyll a and Evaluation of Displacement through Franck-Condon Progression Calculations by Noura Zamzam, Jasper J. van Thor

Subjects: “…vibrational frequencies…”
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Trans-bis-[O-3-metil-1-bütil-(ferrosenil)ditiyofosfonato]nikel(II) kompleksinin titreşim frekansları ve moleküler elektrostatik potansiyel yüzeyleri üzerine çalışmalar by Sabire Aydın, Ertuğrul Gazi Sağlam, Celal Tuğrul Zeyrek

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