On the Vibration of Single-Walled Carbon Nanocones: Molecular Mechanics Approach versus Molecular Dynamics Simulations by R. Ansari, A. Momen, S. Rouhi, S. Ajori

“…The vibrational behavior of single-walled carbon nanocones is studied using molecular structural method and molecular dynamics simulations. …”
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Tracking the structural change of the predissociating molecule near the transition state by Junggil Kim, Minseok Kang, Jun-Ho Yoon, Sang Kyu Kim

“…Abstract Despite its profound significance, the molecular structural changes near the transition state, driven by the vibronic coupling, have remained largely unexplored, leaving a crucial aspect of chemical reactions shrouded in uncertainty. …”
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On Computation of Face Index of Certain Nanotubes by Ansheng Ye, Aisha Javed, Muhammad Kamran Jamil, Kanza Abdul Sattar, Adnan Aslam, Zahid Iqbal, Asfand Fahad

“…In this paper, we derive the analytical closed formulas of face index of some planar molecular structures such as TUC4, TUC4C8S, TUHC6, TUC4C8R, and armchair TUVC6.…”
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On Computation of Edge Degree-Based Banhatti Indices of a Certain Molecular Network by Jiang-Hua Tang, Muhammad Abid, Kashif Ali, Asfand Fahad, Muhammad Anwar Chaudhry, Muhammad Imran Qureshi, Jia-Bao Liu

“…In graph theory, we correlate molecular descriptors to the properties of molecular structures. Here, we compute some Banhatti molecular descriptors for water-soluble dendritic unimolecular polyether micelle. …”
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Adsorption of Water on Activated Carbon — a Thermodynamic Study by Immersion Calorimetry by M. Friedrich, K.H. Radeke, A.A. Isirikyan, R.S. Vartapetyan

“…They illustrate the different molecular structures of the adsorbed water phase within the activated carbon. …”
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Computing Topological Indices and Polynomials of the Rhenium Trioxide by Shahid Imran, Muhammad Mudassar Raza, Niat Nigar, Syed Ajaz K. Kirmani, Fikre Bogale Petros

“…These topological indices are used to model quantitative structure relationships QSARs, which are connections between the work of biological or other molecular structures and the chemical structures. This study computed the first, second, and Hyper Zagreb indices, as well as Zagreb polynomials, Redefined Zagreb indices, Randic index, ABC index, and GA index of chemical structure of Rhenium Trioxide.…”
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Spin and Pseudospin Symmetry in Generalized Manning-Rosen Potential by Hilmi Yanar, Ali Havare

“…Spin and pseudospin symmetric Dirac spinors and energy relations are obtained by solving the Dirac equation with centrifugal term for a new suggested generalized Manning-Rosen potential which includes the potentials describing the nuclear and molecular structures. To solve the Dirac equation the Nikiforov-Uvarov method is used and also applied the Pekeris approximation to the centrifugal term. …”
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Insights into the Allosteric Regulation of Human Hsp90 Revealed by NMR Spectroscopy by Tjaša Goričan, Simona Golič Grdadolnik

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A Survey on Generalized Topological Indices for Silicon Carbide Structure by Sajid Mahboob Alam, Fahd Jarad, Abid Mahboob, Imran Siddique, Taner Altunok, Muhammad Waheed Rasheed

“…The application of graphs in chemical and molecular structures has exponentially increased during the last few years. …”
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Valency-Based Topological Properties of Linear Hexagonal Chain and Hammer-Like Benzenoid by Yi-Xia Li, Abdul Rauf, Muhammad Naeem, Muhammad Ahsan Binyamin, Adnan Aslam

“…Mathematical associations between a particular molecular or biological activity and one or several biochemical and/or molecular structural features are QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships). …”
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Textual and chemical information processing: different domains but similar algorithms by Peter Willett

“…Applications discussed include: an algorithm for distribution sorting that has been applied to the design of screening systems for rapid chemical substructure searching; the use of measures of inter-molecular structural similarity for the analysis of hypertext graphs; a genetic algorithm for calculating term weights for relevance feedback searching for determining whether a molecule is likely to exhibit biological activity; and the use of data fusion to combine the results of different chemical similarity searches.…”
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Characterization of Extremal Unicyclic Graphs Using F-Coindex by Muhammad Imran, Yasir Ali, Zainab Bibi, Muhammad Saad Ghafar

“…The study of forgotten index and coindex for the molecular structures of some special chemical graphs (compounds and drugs) has proven significant in medical and pharmaceutical drug design fields by making reliable statistical conclusion about biological properties of new chemical compounds and drugs. …”
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Study of Ge-Sb-Te Superlattice Structure Based on Topological Descriptors by Xiujun Zhang, Muhammad Naeem, Abdul Rauf, Adnan Aslam, Zafar Iqbal, Abudulai Issa

“…Topological descriptors are numerical values given to molecular structures that may be used to predict specific physical/chemical characteristics. …”
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Antifungal and Antioxidant Activities of Pyrrolidone Thiosemicarbazone Complexes by Ahmed A. Al-Amiery, Abdul Amir H. Kadhum, Abu Bakar Mohamad

“…DFT calculations of the Cu complex were performed using molecular structures with optimized geometries. Molecular orbital calculations provide a detailed description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.…”
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DFT Study and Antiparasitic Activity of Some Azo Dyes Containing Uracil by Nevin Süleymanoğlu, Pınar Kubaşık, Şahin Direkel

“…In molecular modeling study, all calculations were performed using DFT/B3LYP/6-311++G(d,p) method. The molecular structures of the possible tautomeric forms of dyes I and II were optimized, and their molecular total energies were calculated in the gas phase and DMSO solvent. …”
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Study of Vanadium Carbide Structures Based on Ve and Ev-Degree Topological Indices by Abdul Rauf, Saba Maqbool, Muhammad Naeem, Adnan Aslam, Hamideh Aram, Kraidi Anoh Yannick

“…Topological descriptors are numerical numbers assigned to the molecular structures and have the ability to predict certain of their physical/chemical properties. …”
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Syntheses of Marine Natural Products via Matteson Homologations and Related Processes by Uli Kazmaier

“…Matteson homologation, a successive extension of chiral boronic esters, is perfectly suited for the synthesis of complex molecular structures containing several stereogenic centers. …”
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Development of Integrated Actinide Chemistry Application, AACE, for Acceleration of Actinide Chemistry Experiments by Nakase Masahiko, Nishihara Takahiro, Ikhwan Fauzia Hanum, Okamura Tomohiro, Matsui Kota

“…Our approach utilizes Hansen’s solubility parameters derived from molecular structures to predict solubility and extractability, create extraction models for MA surrogate Lanthanide (Ln) and MA. …”
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Charge doping into spin minority states mediates doubling of T C in ferromagnetic CrGeTe3 by Liam Trzaska, Lei Qiao, Matthew D. Watson, Monica Ciomaga Hatnean, Igor Marković, Edgar Abarca Morales, Tommaso Antonelli, Cephise Cacho, Geetha Balakrishnan, Wei Ren, Silvia Picozzi, Phil D. C. King

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Adsorption Studies of the Effect of Thiosemicarbazides on the Corrosion of Steel in Phosphoric Acid by M.A. Ameer, E. Khamis, G. Al-Senani

“…The observed order of increasing inhibition efficiency was correlated with changes in the molecular structures of the inhibitors. Potentiodynamic polarization curves indicate that the compounds are mixed-type inhibitors. …”
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