Authors: Isabel S. Hernandes, Haroldo C. Da Silva, Hélio F. Dos Santos, Eloah P. Ávila, Mauro V. De Almeida, Wagner B. De Almeida
Subject Terms: Physical Chemistry not elsewhere classified, Theoretical and Computational Chemistry not elsewhere classified, azithromycin, molecular dynamics, conformation, nuclear magnetic resonance chemical shifts, density functional theory calculations
Authors: Irina V. Lebedeva, Alberto García, Emilio Artacho, Pablo Ordejón
Subject Terms: Computational Physics, density functional theory, linear-scaling methods, code modularization
Authors: Dinyuy Emmanuel Kiven, Nyiang Kennet Nkungli, Stanley Numbonui Tasheh, Julius Numbonui Ghogomu
Subject Terms: Physical Chemistry not elsewhere classified, Theoretical and Computational Chemistry not elsewhere classified, Simulation and Modelling, ethyl 4-[(e)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate, hyperpolarizability, substitution effects, nonlinear optical, density functional theory
Availability:
https://doi.org/10.6084/m9.figshare.21828104.v1
https://figshare.com/articles/journal_contribution/Electronic_Supplementary_Material_from_i_In_silico_i_screening_of_ethyl_4-_E_-_2-hydroxy-4-methoxyphenyl_methyleneamino_benzoate_and_some_of_its_derivatives_for_their_NLO_activities_using_DFT/21828104
Subject Terms: Organic Chemistry, Theoretical and Computational Chemistry not elsewhere classified, scavenging mechanism, density functional theory, kinetic, antioxidant, norbergenin, Alzheimer's
Authors: Jovica Branković, Nevena Milivojević, Vesna Milovanović, Dušica Simijonović, Zorica D. Petrović, Zoran Marković, Dragana S. Šeklić, Marko N. Živanović2, Milena D. Vukić, Vladimir P. Petrović
Subject Terms: Molecular Biology, Medicinal and Biomolecular Chemistry not elsewhere classified, Theoretical and Computational Chemistry not elsewhere classified, phenolic n-acylhydrazones, antioxidant activity, cytotoxic activity, structure–activity relationship, density functional theory
Authors: Gergő Thiering, Adam Gali
Subject Terms: Solid mechanics, Condensed matter physics not elsewhere classified, diamond, Jahn–Teller effect, nickel, optically detected magnetic resonance, density functional theory
Authors: Gergő Thiering, Adam Gali
Subject Terms: Solid mechanics, Condensed matter physics not elsewhere classified, diamond, Jahn–Teller effect, nickel, optically detected magnetic resonance, density functional theory
Authors: S. B. Hansen
Subject Terms: Plasma Physics, average atom, non-LTE, opacity, density functional theory
Authors: Vera Khoirunisa, Febdian Rusydi, Lusia S.P. Boli, Ira Puspitasari, Heni Rachmawati, Hermawan K. Dipojono
Subject Terms: Theoretical and Computational Chemistry not elsewhere classified, radical-scavenging reaction, long-range correction, dispersion correction, density functional theory, hydrogen atom transfer
Authors: Muhammad Khalid, Muhammad Usman Khan, Iqra Shafiq, Riaz Hussain, Akbar Ali, Muhammad Imran, Ataualpa A. C. Braga, Muhammad Fayyaz ur Rehman, Muhammad Safwan Akram
Subject Terms: Structural Chemistry and Spectroscopy, Physical Chemistry not elsewhere classified, Theoretical and Computational Chemistry not elsewhere classified, nonlinear optical chemistry, π-conjugated linkers, density functional theory
Authors: Alveena Z. Khan, Jacob Alitt, Rhiannon Germaney, Ikutaro Hamada, Peter P. Wells, Nikolaos Dimitratos, C. Richard A. Catlow, Alberto Villa, Arunabhiram Chutia
Subject Terms: Theoretical and Computational Chemistry not elsewhere classified, density functional theory, catalysis, furfural, stability, pristine metal surface
Authors: Aqeel A. Hussein, Azzam A. M. Al-Hadedi, Alaa J. Mahrath, Gamal A. I. Moustafa, Faisal A. Almalki, Alaa Alqahtani, Sergey Shityakov, Moaed E. Algazally
Subject Terms: Organic Chemistry, Pinnick oxidation, density functional theory simulations, transition state, molecular dynamics, molecular orbital theory, oxidation
Authors: Fabian Morteo-Flores, Julien Engel, Alberto Roldan
Subject Terms: Inorganic Green Chemistry, Macromolecular and Materials Chemistry not elsewhere classified, Organic Green Chemistry, Physical Chemistry not elsewhere classified, Theoretical and Computational Chemistry not elsewhere classified, biomass, hydrodeoxygenation, activity, descriptors, scaling relation, density functional theory
Authors: Ehsan Ullah Mughal, Masoud Mirzaei, Amina Sadiq, Sana Fatima, Ayesha Naseem, Nafeesa Naeem, Nighat Fatima, Samia Kausar, Ataf Ali Altaf, Muhammad Naveed Zafar, Bilal Ahmad Khan
Subject Terms: Biochemistry, terpyridine, fluorescence, anti-microbial activity, molecular docking, density functional theory, structure–activity relationship
Subject Terms: Biochemistry, Astrobiology, Computational Biology, [4Fe–4S]-maquettes, peptide secondary structure, homocysteine, thioglycine, molecular dynamics, density functional theory
Authors: Shengyu Shi, Lifeng Yao, Linlin Li, Zehui Wu, Zhihao Zha, Hank F. Kung, Lin Zhu, De-Cai Fang
Subject Terms: Inorganic Chemistry, Medicinal and Biomolecular Chemistry not elsewhere classified, Physical Chemistry not elsewhere classified, [99 mTc][Tc(CO)3(H2O)3]+, HBED-CC, structural prediction, density functional theory
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https://doi.org/10.6084/m9.figshare.10315463.v1
https://figshare.com/articles/journal_contribution/Figure_S4_sup_1_sup_H_NMR_of_compound_b_8_b_from_Synthesis_of_novel_technetium-99_m_tricarbonyl-HBED-CC_complexes_and_structural_prediction_in_solution_by_density_functional_theory_calculation/10315463
Authors: Shengyu Shi, Lifeng Yao, Linlin Li, Zehui Wu, Zhihao Zha, Hank F. Kung, Lin Zhu, De-Cai Fang
Subject Terms: Inorganic Chemistry, Medicinal and Biomolecular Chemistry not elsewhere classified, Physical Chemistry not elsewhere classified, [99 mTc][Tc(CO)3(H2O)3]+, HBED-CC, structural prediction, density functional theory
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https://figshare.com/articles/journal_contribution/Figure_S3_IR_of_Re_CO_sub_3_sub_b_L_sub_2_sub_b_from_Synthesis_of_novel_technetium-99_m_tricarbonyl-HBED-CC_complexes_and_structural_prediction_in_solution_by_density_functional_theory_calculation/10315472
Authors: Shengyu Shi, Lifeng Yao, Linlin Li, Zehui Wu, Zhihao Zha, Hank F. Kung, Lin Zhu, De-Cai Fang
Subject Terms: Inorganic Chemistry, Medicinal and Biomolecular Chemistry not elsewhere classified, Physical Chemistry not elsewhere classified, [99 mTc][Tc(CO)3(H2O)3]+, HBED-CC, structural prediction, density functional theory
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https://doi.org/10.6084/m9.figshare.10315469.v1
https://figshare.com/articles/journal_contribution/Table_S9_calculation_detail_about_frequencies_from_Synthesis_of_novel_technetium-99_m_tricarbonyl-HBED-CC_complexes_and_structural_prediction_in_solution_by_density_functional_theory_calculation/10315469
Authors: Shengyu Shi, Lifeng Yao, Linlin Li, Zehui Wu, Zhihao Zha, Hank F. Kung, Lin Zhu, De-Cai Fang
Subject Terms: Inorganic Chemistry, Medicinal and Biomolecular Chemistry not elsewhere classified, Physical Chemistry not elsewhere classified, [99 mTc][Tc(CO)3(H2O)3]+, HBED-CC, structural prediction, density functional theory
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https://doi.org/10.6084/m9.figshare.10315466.v1
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Authors: Shengyu Shi, Lifeng Yao, Linlin Li, Zehui Wu, Zhihao Zha, Hank F. Kung, Lin Zhu, De-Cai Fang
Subject Terms: Inorganic Chemistry, Medicinal and Biomolecular Chemistry not elsewhere classified, Physical Chemistry not elsewhere classified, [99 mTc][Tc(CO)3(H2O)3]+, HBED-CC, structural prediction, density functional theory
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