Search Results - Density functionals

A High-Intensity Jump-Based Aquatic Exercise Program Improves Bone Mineral Density and Functional Fitness in Postmenopausal Women. by Aboarrage Junior, Antonio Michel, Teixeira, Cauê V. La Scala, dos Santos, Rodrigo Nolasco, Machado, Alexandre Fernades, Evangelista, Alexandre Lopes, Rica, Roberta Luksevicius, Alonso, Angelica Castilho, Barroso, José Ailton, Serra, Andrey Jorge, Baker, Julien Steven, Bocalini, Danilo Sales, Teixeira, Caue V La Escala, Santos, Rodrigo N, Machado, Alexandre F, Evangelista, Alexandre L, Rica, Roberta L, Alonso, Angelica C, Serra, Andrey J, Baker, Julien S

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Investigate the electrical structure, optical character-characteristics, and phonon transport of the rock-salt (RS) CrTe monolayer using first-principles methods. by Nasser, Ali A., AL-Zyadi, Jabbar M.

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Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness–Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes. by Stuyver, Thijs, Shaik, Sason

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Probing the Electronic and Structural Properties of Chromium Oxide Clusters (CrO) and (CrO) (n = 1-5): Photoelectron Spectroscopy and Density Functional Calculations. by Hua-Jin Zhai, Shenggang Li, Dixon, David A., Lai-Sheng Wang

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Arylruthenium(III) Porphyrin-Catalyzed C-H Oxidation and Epoxidation at Room Temperature and [RuV(Por)(O)(Ph)] Intermediate by Spectroscopic Analysis and Density Functional Theory... by Shing, Ka-Pan, Cao, Bei, Liu, Yungen, Li, Ming-De, Phillips, David Lee, Chang, Xiao-Yong, Che, Chi-Ming, Lee, Hung Kay

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The Mechanism of Iron(II)-Catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: Density Functional Theory and Artificial Force-Induced Reaction Study. by Sameera, W. M. C., Miho Hatanaka, Taku Kitanosono, Shũ Kobayashi, Keiji Morokuma

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Sulfur K-Edge X-ray Absorption Spectroscopy and Density Functional Theory Calculations on Monooxo Mo and Bisoxo Mo Bisdithiolenes: Insights into the Mechanism of Oxo Transfer in Su... by Yang Ha, Tenderholt, Adam L., Holm, Richard H., Hedman, Britt, Hodgson, Keith O., Solomon, Edward I.

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Elusive Metal-Free Primary Amination of Arylboronic Acids: Synthetic Studies and Mechanism by Density Functional Theory. by Chen Zhu, Gongqiang Li, Ess, Daniel H., Falck, John R., Kürti, László

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Electron Paramagnetic Resonance and Mössbauer Spectroscopy and Density Functional Theory Analysis of a High-Spin' Fe-Oxo Complex. by Gupta, Rupal, Lacy, David C., Bominaar, Emile L., Borovik, A. S., Hendrich, Michael P.

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Dinuclear Zn(II) Complex Catalyzed Phosphodiester Cleavage Proceeds via a Concerted Mechanism: A Density Functional Theory Study. by Hui Gao, Zhuofeng Ke, DeYonker, Nathan J., Juping Wang, Huiying Xu, Zong-Wan Mao, Lee Phillips, David, Cunyuan Zhao

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Density Functional Theory Study of the Mechanisms and Stereochemistry of the Rh(I)-Catalyzed Intramolecular [3+2] Cycloadditions of 1-Ene- and 1-Yne-Vinylcyclopropanes. by Lei Jiao, Mu Lin, Zhi-Xiang Yu

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Advanced Electron Paramagnetic Resonance and Density Functional Theory Study of a (2Fe3S) Cluster Mimicking the Active Site of [FeFe] Hydrogenase. by Silakov, Alexey, Shaw, Jennifer L., Reijerse, Eduard J., Lubitz, Wolfgang

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Sulfur K-Edge X-ray Absorption Spectroscopy and Density Functional Calculations on Mo(IV) and Mo(VI)-O Bis-dithiolenes: Insights into the Mechanism of Oxo Transfer in DMSO Reductas... by Tenderholt, Adam L., Jun-Jieh Wang, Szilagyi, Robert K., Holm, Richard H., Hodgson, Keith O., Hedman, Britt, Solomon, Edward I.

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Temperature Independence of the Photoinduced Electron Injection in Dye-Sensitized TiO Rationalized by Ab lnitio Time-Domain Density Functional Theory. by Duncan, Walter R., Prezhdo, Oleg V.

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OPTICAL PROPERTIES OF DEFECTIVE SILICON CARBIDE NANOTUBES: THEORETICAL STUDY. by GHOZLAN, A. A., TALLA, J. A.

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Thermal [1,5] Hydrogen Sigmatropic Shifts in cis,cis-1,3-Cyclononadienes Probed by Gas-Phase Kinetic Studies and Density Functional Theory Calculations. by Baldwin, John E., Raghavan, Anuradha S., Hess Jr., B. Andes, Smentek, Lidia

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Understanding the Role of Ti in Reversible Hydrogen Storage as Sodium Alanate: A Combined Experimental and Density Functional Theoretical Approach. by Chaudhuri, Santanu, Graetz, Jason, Ignatov, Alex, Reilly, James J., Muckerman, James T.

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Periodic Density Functional Theory Study of Propane Oxidative Dehydrogenation over VO(001) Surface. by Hui Fu, Zhi-Pan Liu, Zhen-Hua Li, Wen-Ning Wang, Kang-Nian Fan

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X-ray Absorption Spectroscopy and Density Functional Theory Studies of [(Hbuea)FeX] (X = S, O, OH): Comparison of Bonding and Hydrogen Bonding in Oxo and Sulfido Complexes. by Dey, Abhishek, Hocking, Rosalie K., Larsen, Peter, Borovik, Andrew S., Hodgson, Keith O., Hedman, Britt, Solomon, Edward I.

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The five problems of irreversibility. by te Vrugt, Michael

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