Resultados de búsqueda - Density functionals

Exploring the Photovoltaic Properties of Metal Bipyridine Complexes (Metal = Fe, Zn, Cr, and Ru) by Density Functional Theory. por Irfan, Ahmad, Abbas, Ghulam

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Non-Covalent Functionalisation of C Fullerene by Pyrrole-n-Carboxylic Acid (n=2, 3): Density Functional Theory Studies. por Harismah, Kun, Mirzaei, Mahmoud, Ghasemi, Nahid, Nejati, Mohammad

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ELECTRON CORRELATION EFFECTS AND DIPOLAR/OCTUPOLAR CONTRIBUTION ON THE FIRST HYPERPOLARIZABILITY OF PUSH-PULL OLIGOMER SYSTEMS. por LABIDI, N. S.

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Shared network-level functional alterations across substance use disorders: A multi-level kernel density meta-analysis of resting-state functional connectivity studies. por Taebi, Arezoo, Becker, Benjamin, Klugah‐Brown, Benjamin, Roecher, Erik, Biswal, Bharat, Zweerings, Jana, Mathiak, Klaus, Klugah-Brown, Benjamin

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Sarcopenia and Its Association With Change of Bone Mineral Density and Functional Outcome in Old-Aged Hip Arthroplasty Patients. por Kweon, Suc-hyun, Park, Jin sung, Park, Byung Ha

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Sarcopenia and Its Association With Change of Bone Mineral Density and Functional Outcome in Old-Aged Hip Arthroplasty Patients. por Suc-hyun Kweon, Jin sung Park, Byung Ha Park

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A Survey of Methodologies for Assessing Mast Cell Density and Activation in Patients with Functional Abdominal Pain Disorders. por Friesen, Hunter, Singh, Meenal, Singh, Vivekanand, Schurman, Jennifer V., Friesen, Craig A.

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Successful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory. por Yun Wang, De Gironcoli, Stefano, Hush, Noel S., Reimers, Jeffrey R.

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Coupled Cluster and Density Functional Theory Studies of the Vibrational Contribution to the Optical Rotation of (S)-Propylene Oxide. por Jacob Kongsted, Thomas Bondo Pedersen, Lasse Jensen, Aage E. Hansen, Kurt V. Mikkeisen

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V induced oxygen vacancies boost NO–Hg0 dual removal: Mechanistic evidence and DFT verification on Mn–Co–V catalysts. por Wang, Guangyao, Song, Jinbo, Wang, Shengye, Li, Yuchen, Zheng, Yulan, Niu, Yanqing

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Sulfur K-edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory of Dithiophosphinate Extractants: Minor Actinide Selectivity and Electronic Structure Corre... por Daly, Scott R., Keith, Jason M., Batista, Enrique R., Boland, Kevin S., Clark, David L., Kozimor, Stosh A., Martin, Richard L.

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Transdermal HT, teriparatide aid bone mineral density in functional hypothalamic amenorrhea. por Monostra, Michael

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Mechanisms of the Thermal Cyclotrimerizations of Fluoro- and Chloroacetylenes: Density Functional Theory Investigation and Intermediate Trapping Experiments. por Zhong-Ke Yao, Zhi-Xiang Yu

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Probing the Solvent Shell with Pt Chemical Shifts: Density Functional Theory Molecular Dynamics Study of Pt and Pt Anionic Complexes in Aqueous Solution. por Truflandier, Lionel A., Autschbach, Jochen

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Density Functional Theory Study on a Missing Piece in Understanding of Heme Chemistry: The Reaction Mechanism for Indoleamine 2,3-Dioxygenase and Tryptophan 2,3-Dioxygenase. por Chung, Lung Wa, Li, Xin, Sugimoto, Hiroshi, Shiro, Yoshitsugu, Morokuma, Keiji

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An Exploration of Mechanisms for the Transformation of 8-Oxoguanine to Guanidinohydantoin and Spiroiminodihydantoin by Density Functional Theory. por Munk, Barbara H., Burrows, Cynthia J., Schlegel, H. Bernhard

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A Density Functional Theory Investigation on the Mechanism of the Second Half-Reaction of Nitric Oxide Synthase. por Robinet, Jesse J., Kyung-Bin Cho, Gauld, James W.

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A Density Functional Study of the C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes. por Zurek, Eva, Pickard, Chris J., Autschbach, Jochen

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Planar Trimethylenemethane Dianion Chemistry of Lanthanide Metal locenes: Synthesis, Structure, Density Functional Theory Analysis, and Reactivity of [(CMe)Lna][μ-,μ³:,μ-C(CH)] Com... por Evans, Wihiam J., Champagne, Timothy M., Ziller, Joseph W., Kaitsoyannis, Nikolas

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Validation of the M—C/H—C Bond Enthalpy Relationship through Application of Density Functional Theory. por Clot, Eric, Mégret, Claire, Eisenstein, Odile, Perutz, Robin N.

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