Relevant bibliographies by topics / Hydrogenase, hydrogen, density functional theory

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Hydrogenase, hydrogen, density functional theory'

Author: Grafiati
Published: 9 March 2023
Last updated: 19 July 2025

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Journal articles on the topic "Hydrogenase, hydrogen, density functional theory"

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Mpourmpakis, Giannis, and George E. Froudakis. "Assessing the Density Functional Theory in the Hydrogen Storage Problem." Journal of Nanoscience and Nanotechnology 8, no. 6 (2008): 3091–96. http://dx.doi.org/10.1166/jnn.2008.107.

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A variety of high and low level ab-initio calculations have been performed to calculate hydrogen's physisorption binding energy on carbon nanotube's walls. This study focuses on the performance of several functionals on treating the H2-carbon nanotube interaction within the Density Functional Theory. Our results show that the behavior of the exchange functional in the low density region plays an important role in describing this weak van der Waals type of interaction. By comparing the binding energy values obtained on each theoretical level and interpreting the results in terms of %wt percenta
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Trohalaki, Steven, and Ruth Pachter. "Mechanism of Hydrogen Production in [Fe−Fe]-Hydrogenase: A Density Functional Theory Study." Energy & Fuels 21, no. 4 (2007): 2278–86. http://dx.doi.org/10.1021/ef060577n.

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Salam, M. Abdus, Bawadi Abdullah, and Suriati Sufian. "Hydrogenated Microstructure and Its Hydrogenation Properties: A Density Functional Theory Study." Journal of Nanomaterials 2014 (2014): 1–7. http://dx.doi.org/10.1155/2014/749804.

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The relationship between microstructure and hydrogenation properties of the mixed metals has been investigated via different spectroscopic techniques and the density functional theory (DFT). FESEM and TEM analyses demonstrated the nano-grains of Mg2NiH4and MgH2on the hydrogenated microstructure of the adsorbents that were confirmed by using XPS analysis technique. SAED pattern of hydrogenated metals attributed the polycrystalline nature of mixed metals and ensured the hydrogenation to Mg2NiH4and MgH2compounds. Flower-like rough surface of mixed metals showed high hydrogenation capacity. The de
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Yao, Changhong, Meijiao Wang, and Lianzhen Cao. "Hydrogenated Planar Aluminum Clusters: A Density Functional Theory Study." Molecules 30, no. 6 (2025): 1389. https://doi.org/10.3390/molecules30061389.

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The low-lying energy structures of small planar aluminum clusters Aln (n = 3–6, 8–10), hydrogenated small planar aluminum clusters AlnHm (n = 3–8, m = 1–2) and the lowest-energy structure of AlnHm (n = 6–10, m = 0–2) are determined by density functional theory (DFT) calculations. Many stable planar structures have been found; some are consistent with the reported ones, and some are new configurations. The preservation of planar cluster structures has been observed during the dissociative adsorption of H2.Hydrogen is adsorbed at different positions on planar aluminum clusters. Dissociative adso
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Pantha, Nurapati, Asim Khaniya, and Narayan Prasad Adhikari. "Hydrogen storage on palladium adsorbed graphene: A density functional theory study." International Journal of Modern Physics B 29, no. 20 (2015): 1550143. http://dx.doi.org/10.1142/s021797921550143x.

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We have performed density functional theory (DFT)-based first-principles calculations to study the stability, geometrical structures, and electronic properties of a single palladium (Pd) atom adsorbed graphene with reference to pristine graphene. The study also covers the adsorption properties of molecular hydrogen/s on the most stable Pd-graphene geometry by taking into account London dispersion forces in addition to the standard DFT calculations in the Quantum ESPRESSO package. From the analysis of estimated values of binding energy of Pd on different occupation sites (i.e., bridge, hollow,
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Toh, Pek Lan, Syed Amir Abbas Shah Naqvi, Suh-Miin Wang, Yao-Cong Lim Lim, Lee-Sin Ang, and Lan Ching. "A COMPUTATIONAL DENSITY FUNCTIONAL THEORY INVESTIGATION OF THE INTERACTION OF BORON NITRIDE NANOSHEETS WITH MULTIPLE MOLECULAR HYDROGENS." Malaysian Journal of Science 42, no. 3 (2023): 5–12. http://dx.doi.org/10.22452/mjs.vol42no3.2.

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In this study, the adsorption of molecular hydrogens (H2) on boron nitride (BN) frameworks was investigated using the density functional theory (DFT) technique. The results of optimized geometric structures revealed that molecular hydrogens were favourably adsorbed on top of nitrogen atoms in the BN monolayers. In addition, the optimized equilibrium geometries were utilized to calculate the electronic structures, including binding energies, energies of the highest and lowest occupied molecular orbitals (HOMO and LUMO), molecular electrostatic potentials (MEPs), and Mulliken atomic charges (MAC
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Toh, Pek-Lan, Syed Amir Abbas Shah Naqvi, Suh-Miin Wang, and Yao-Cong Lim. "PRISTINE AND GROUP IV DOPED BORON NITRIDE SINGLE-WALL NANOTUBES FOR HYDROGEN STORAGE: A DENSITY FUNCTIONAL THEORY COMPUTATIONAL INVESTIGATION." Jurnal Teknologi 84, no. 6 (2022): 147–56. http://dx.doi.org/10.11113/jurnalteknologi.v84.18668.

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In this report, a density functional theory (DFT) computational approach was used to investigate the structural and electronic properties of molecular hydrogens adsorbed on single-walled boron nitride nanotubes (BNNTs) with/without doped by group IV elements, such as carbon (C), silicon (Si), and germanium (Ge) atom. The twelve hydrogen molecules (H2) were added to the outer surfaces of BNNT frameworks. Geometry optimization calculations were performed to find the local energy minima of the BNNTs nanostructures with the molecular hydrogens at the DFT/B3LYP/6-31G level of theory. By employing s
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Li, Zong Sheng. "Density Functional Theory Calculations of Atomic Hydrogen Adsorption on (3, 3) Single-Wall Carbon Nanotubes with Vacancy Defects." Applied Mechanics and Materials 687-691 (November 2014): 4315–18. http://dx.doi.org/10.4028/www.scientific.net/amm.687-691.4315.

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In this paper, we have employed density functional theory (DFT) to investigate the adsorption mechanisms of atomic hydrogens on the sidewalls of (3, 3) single-wall carbon nanotubes (CNTs) which have vacancy defects. All the calculations were performed using the generalized gradient approximation (GGA) with the Perdew, Burke and Ernzerhof (PBE) correlation functional.Our results show that hydrogen atoms can chemically adsorb on the defective nanotube. Bonding energy of per hydrogen atom decreases with the number of adsorbed hydrogen atoms. The hydrogen atoms will enhance the electrical conducti
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Unsal, E., F. Iyikanat, H. Sahin, and R. T. Senger. "Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer." RSC Advances 8, no. 70 (2018): 39976–82. http://dx.doi.org/10.1039/c8ra07824f.

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Herein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu<sub>2</sub>Si monolayer.
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Agrawal, Aruna Goenka, Maurice van Gastel, Wolfgang Gärtner, and Wolfgang Lubitz. "Hydrogen Bonding Affects the [NiFe] Active Site ofDesulfovibriovulgarisMiyazaki F Hydrogenase: A Hyperfine Sublevel Correlation Spectroscopy and Density Functional Theory Study." Journal of Physical Chemistry B 110, no. 15 (2006): 8142–50. http://dx.doi.org/10.1021/jp0573902.

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Dissertations / Theses on the topic "Hydrogenase, hydrogen, density functional theory"

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GRECO, CLAUDIO. "A DFT and QM/MM Investigation on Models Related to the [FeFe]-Hydrogenase Active Site." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2007. http://hdl.handle.net/10281/45775.

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In the present thesis, a theoretical investigation is described regarding hydroge- nases - enzymes that are able to catalyze the reversible oxidation of molecular hydrogen: H2 2H+ + 2e− . Such a very simple reaction could have fundamen- tal importance for the possible future development of a hydrogen-based econ- omy. However, the current approaches for molecular hydrogen oxidation imply the use of very expensive platinum-containing catalysts, while H2 production at industrial level still depends on hydrocarbons. In this framework, hydrogenases represent a model for the development of n
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Lockett, Lani Victoria. "Gas-Phase Photoelectron Spectroscopy and Computational Studies of [FeFe]-Hydrogenase Inspired-Catalysts for Hydrogen Production." Diss., The University of Arizona, 2009. http://hdl.handle.net/10150/193874.

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The work presented in this dissertation focuses on the [FeFe]-hydrogenase active site as inspiration for the design and synthesis of complexes capable of the electrocatalytic generation of molecular hydrogen from protons and electrons. The majority of work discussed uses gas-phase photoelectron spectroscopy (PES) and density functional theory (DFT) to probe and analyze the bonding and electron distribution in potential catalysts. These two techniques are also used to explore the nature of cyanide as a ligand, due to its presence and unknown role in these enzymes. This dissertation begins with
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Sakamoto, Takahiro. "Relationships between Gas-Phase Ionization Energies and Solution-Phase Oxidation Potentials: Applications to the Electrocatalytic Production of Hydrogen from Weak Acids." Diss., The University of Arizona, 2010. http://hdl.handle.net/10150/194534.

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The transfer of electrons to and from a molecule is one of the more fundamental and important chemical processes. One such important example is the reduction-oxidation (redox) cycles in catalysts and enzymes. In the hydrogenase enzymes, adding and removing electrons is one of the key processes for generating H₂ from water molecules. Finding a direct free energy relation between the vertical ionization energies (IE(V)) measured spectroscopically by gas-phase photoelectron spectroscopy and the oxidation potentials (E(1/2)) measured thermodynamically in solution by cyclic voltammetry (CV) for mol
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Dogaru, Daniela. "Hydrogenase inhibition by O2 density functional theory/molecular mechanics investigation /." Cleveland, Ohio : Cleveland State University, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=csu1231721611.

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Thesis (Ph.D.)--Cleveland State University, 2008.<br>Abstract. Title from PDF t.p. (viewed on Apr. 13, 2009). Includes bibliographical references (p. 102-109). Available online via the OhioLINK ETD Center. Also available in print.
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Dogaru, Daniela. "Hydrogenase Inhibition by O2: Density Functional Theory/Molecular Mechanics Investigation." Cleveland State University / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=csu1231721611.

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Guo, Zhen, and 郭臻. "Density functional theory studies of selected hydrogen bond assisted chemical reactions." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2009. http://hub.hku.hk/bib/B42182335.

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Guo, Zhen. "Density functional theory studies of selected hydrogen bond assisted chemical reactions." Click to view the E-thesis via HKUTO, 2009. http://sunzi.lib.hku.hk/hkuto/record/B42182335.

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Chohan, Urslaan. "Modelling early stages of hydrogen embrittlement and surface oxidation of iron using density functional theory." Thesis, University of Manchester, 2018. https://www.research.manchester.ac.uk/portal/en/theses/modelling-early-stages-of-hydrogen-embrittlement-and-surface-oxidation-of-iron-using-density-functional-theory(52c00a91-b779-4c0a-9dc7-688916f7bf57).html.

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In this project, I have modelled the adsorption and diffusion of hydrogen and oxygen on and through the three low-index planes of two phases of iron, namely the body-centred cubic ferromagnetic alpha iron, alpha-Fe, and face-centered cubic gamma iron phase, gamma-Fe. This was done using spin-polarised Density Functional Theory, and the minimum energy path for the diffusion calculation was derived from potential energy surfaces created from a tight 3D mesh through the crystal. It was found that oxygen and hydrogen atoms strongly chemisorb on the (110) phase. Oxygen strongly chemisorbs on alpha-
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Aurlien, Ragnhild. "A Density Functional Theory Study of Hydrogen Transfer and Rotational Barriers in Vitamin E-like Molecules." Thesis, Norges teknisk-naturvitenskapelige universitet, Institutt for fysikk, 2011. http://urn.kb.se/resolve?urn=urn:nbn:no:ntnu:diva-12798.

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A study of the antioxidant property of two vitamin E simplifications with density functional theory has been done. In one of the simplifications the phytyl tail and the methyl group on the heterocyclic ring in vitamin E is replaced by two hydrogen atoms, simplification A. In the other simplification the heterocyclic ring is replaced by two hydrogen atoms, simplification B. Three main investigations have been done; rotation of the hydroxyl group on the different isoforms of the two simplifications, hydrogen transfers from the alpha-isoform of the simplifications to three different radicals •OOH
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Edwards, Angela Celeste. "Probing the Hydrogen Bonding Interaction at the Gas-Surface Interface using Dispersion Corrected Density Functional Theory." Thesis, Virginia Tech, 2015. http://hdl.handle.net/10919/71784.

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he interactions of the chemical warfare agent sulfur mustard with amorphous silica were investigated using electronic structure calculations. In this thesis, the binding energies of sulfur mustard and mimic species used in the laboratory were calculated using density functional theory and fully ab initio calculations. The wB97XD and B97D functionals, which include functions to account for long-range dispersion interactions, were compared to experimental trends. The hydroxylated amorphous silica surface was approximated using a gas-phase silanol molecule and clusters containing a single hydroxy
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Books on the topic "Hydrogenase, hydrogen, density functional theory"

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Marcellinus Petrus Carolus Michae⁺l Krijn. Electron density distributions and the hydrogen bond: A density functional theory study and comparison with experiment. [s.n.], 1988.

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Book chapters on the topic "Hydrogenase, hydrogen, density functional theory"

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Sahni, Viraht. "Application of the Q-DFT Fully Correlated Approximation to the Hydrogen Molecule." In Quantal Density Functional Theory II. Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-92229-2_16.

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Mondal, Brinti, and Brahmananda Chakraborty. "Hydrogen Energy and Its Storage in 2D Nanomaterials: Insights from Density Functional Theory Simulations." In Technological Advancement in Clean Energy Production. Apple Academic Press, 2024. http://dx.doi.org/10.1201/9781032684420-9.

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Prasad De, Sankar, and Ajay Misra. "Excited-State Intramolecular Proton Transfer Processes on Some Isomeric Naphthalene Derivatives: A Density Functional Theory Based Computational Study." In Hydrogen Bonding and Transfer in the Excited State. John Wiley & Sons, Ltd, 2010. http://dx.doi.org/10.1002/9780470669143.ch26.

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Dong, Shuai, Hao Liu, Xinyuan Liu, Chaoqun Li, Zhengyang Gao, and Weijie Yang. "H-Mg Bond Weakening Mechanism of Graphene-Based Single-Atom Catalysts on MgH2(110) Surface." In Proceedings of the 10th Hydrogen Technology Convention, Volume 1. Springer Nature Singapore, 2024. http://dx.doi.org/10.1007/978-981-99-8631-6_47.

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AbstractSolid-state hydrogen storage is gradually becoming an effective way for the large-scale storage and transportation of hydrogen energy. Magnesium hydride (MgH2) has become a promising candidate among solid-state hydrogen storage materials due to its high hydrogen storage density, low cost and good safety. However, ambiguous H-Mg bond weakening mechanism of various catalysts on MgH2 hinders the development of novel catalysts for MgH2 dehydrogenation. To overcome this problem, we applied the model catalyst, single-atom catalyst with accurately characterizable coordination structure, to understand the interaction between catalyst and MgH2 surface through spin-polarized density-functional theory calculation. We constructed heterogeneous interface structures between single-atom catalysts and MgH2 surface including nine kinds of transition metal atoms. The interaction between single-atom catalysts and MgH2 surface has been well explored through bond length, electron localization function, charge density difference and crystal orbital Hamiltonian population, providing the intrinsic information of H-Mg bond weakening mechanism over single-atom catalysts. This work can establish the foundational guide for the design of novel dehydrogenation catalysts.
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Hu, Yaocheng, Jie Wang, Yaqiong Su, et al. "Adsorption Behaviors of Hydrogen on Equal Atomic Ratio TiZrV Film Applied in AB-BNCT by Density Functional Theory Study." In Springer Proceedings in Physics. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-19-8899-8_76.

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Fradelos, Georgios, Jesse J. Lutz, Tomasz A. Wesołowski, Piotr Piecuch, and Marta Włoch. "Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster Results." In Advances in the Theory of Quantum Systems in Chemistry and Physics. Springer Netherlands, 2011. http://dx.doi.org/10.1007/978-94-007-2076-3_13.

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Takabe, Hideaki. "Theoretical Model of Dense Plasmas." In Springer Series in Plasma Science and Technology. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-45473-8_8.

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AbstractIn the dawn of quantum mechanics, scientists had challenged to formulate the equation of many-electron system, such as atom and solid matter, just after the success of Schrodinger equation to explain a hydrogen atom. It is found, however, that a system of multi-electron requires the self-consistent treatment of exchange interaction stemming from Pauli exclusive principle.In 1930s, Hartree and Fock has derived the equation with use of Slater determinant. It is called Hartree-Fock (HF) equation. This is the equation for many-electron system and if we can solve it, almost exact solution is obtained. However, it was difficult to solve it analytically and numerically. Scientists proposed a variety of approximate theoretical models to solve such many-electron system.Slater has proposed screened-hydrogenic model (SHM) in 1930. Thomas and Fermi have proposed a statistical model, now called Thomas-Fermi (TF) model. These two models have been widely used, modified, extended, and applied to many purposes even now. Their physical image is very simple and useful as comprehensive understanding of the physics. The examples of applications to the equation of state (EOS) for shock compression (shock Hugoniot) are explained here. Such models can be used to single atom (ion) or statistically averaged ion, so-called average ion model (AIM).Even with the atomic data are supplied, the ionization potential depression (IPD) is essential to solve Saha equation of ionization population, especially at high-density plasma. Thanks to a rapid progress of computer capability, even HF equation can be solved numerically in some cases. It is very hard to solve, for example, the band structure of condensed matters. Kohn-Sham proposed density-functional theory (DFT) in 1960s. DFT solves one-electron Schrodinger equation for all electrons in the self-consistent potential. It is proved that the self-consistent potential is formulated as a function of only the density profile.
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Antuch, Manuel, and Pierre Millet. "The Use of Density Functional Theory to Decipher the Electrochemical Activity of Metal Clathrochelates with Regard to the Hydrogen Evolution Reaction in the Homogeneous Phase." In Density Functional Theory. IntechOpen, 2019. http://dx.doi.org/10.5772/intechopen.80267.

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Das, R., A. Chakraborty, S. Pan, and P. K. Chattaraj. "Conceptual density functional theory (DFT) approach to all-metal aromaticity and hydrogen storage." In Compendium of Hydrogen Energy. Elsevier, 2016. http://dx.doi.org/10.1016/b978-1-78242-362-1.00010-9.

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D. Kulkarni, Anant. "Unraveling Hydrogen Bonded Clustering with Water: Density Functional Theory Perspective." In Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.99958.

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Extensive density functional theory (DFT) studies have been compiled and additional investigation has been performed for several energetically favorable conformers of hydrogen bonded water clusters. The focus here is not to merely reviewing the literature on DFT investigations on water clusters but to understand the basic building blocks, structural patterns and trends in the energetics of the clusters during the cluster growth. The successive addition of water molecules to these clusters alters the hydrogen bonding pattern, that leads to modification in overall cluster geometry which is also reflected in the vibrational frequency shifts in simulated vibrational infra-red (IR) spectra.
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Conference papers on the topic "Hydrogenase, hydrogen, density functional theory"

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Zongyue, Chai, Tang Lin, Liu Zhu, et al. "Density Functional Theory Study on Mechanism for Oxygen Diffusion in Silicon with Hydrogen." In 2025 Conference of Science and Technology of Integrated Circuits (CSTIC). IEEE, 2025. https://doi.org/10.1109/cstic64481.2025.11017949.

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Wang, Lin, Ke Yang, Ping Yu, et al. "Density Functional Theory Calculation of Hydrogen Adsorption on Metal-Doped WO3 Monolayer." In 2024 International Conference on New Trends in Computational Intelligence (NTCI). IEEE, 2024. https://doi.org/10.1109/ntci64025.2024.10776523.

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Tao, Yi, Chenhan Liu, Juekuan Yang, Kedong Bi, Weiyu Chen, and Yunfei Chen. "First Principles Study of Thermal Conductance Across Cu/Graphene/Cu Nanocomposition and the Effect of Hydrogenation." In ASME 2016 5th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/mnhmt2016-6318.

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In this work, the interfacial thermal conductance across Cu/graphene/Cu interfaces is investigated using the density functional theory (DFT) and the nonequilibrium Green’s function (NEGF) method. In order to study how hydrogenation of graphene affects thermal transport behaviors at the interfaces of Cu/graphene/Cu, we also analyze the interfacial thermal conductance across Cu/hydrogenated-graphene/Cu (Cu/H-graphene/Cu) with both double-sided and single-sided hydrogenated graphene. Our results show that, the interfacial thermal conductance across Cu/H-graphene/Cu interfaces is almost twice of t
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Huang, Song, Zhiping Chen, and Wenqiang Su. "The Fatigue Threshold Computation of Steel in Hydrogen Environment by Shakedown Analysis." In ASME 2017 Pressure Vessels and Piping Conference. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/pvp2017-65432.

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In this paper, the fatigue threshold of steel servicing in hydrogen environment is studied by means of shakedown analysis. First of all, the application of shakedown analysis on the fatigue threshold prediction is reviewed briefly. Secondly, the classical static shakedown theorem for elasto-perfectly plastic structure is modified to take hydrogen’s effect into consideration. In the proposed method, the effect of hydrogen is described by a yield stress associated with hydrogen concentration and hydrogen content in metal is assumed to be composed of the hydrogen in lattice sites and in reversibl
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Huda, Muhammad N., Yanfa Yan, Aron Walsh, Su-Huai Wei, John A. Turner, and Mowafak M. Al-Jassim. "Delafossite-alloy photoelectrodes for PEC hydrogen production: a density functional theory study." In SPIE Solar Energy + Technology, edited by Hicham Idriss and Heli Wang. SPIE, 2010. http://dx.doi.org/10.1117/12.859947.

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Emilsson, Marie. "Hydrogen Desorption in High Pressure Phases of MgH2: a Density Functional Theory Based Study." In HYDROGEN IN MATTER: A Collection from the Papers Presented at the Second International Symposium on Hydrogen in Matter (ISOHIM). AIP, 2006. http://dx.doi.org/10.1063/1.2213073.

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Mishra, Anamika, Vineet Gupta, Poonam Tandon, Ko-Ki Kunimoto, P. M. Champion, and L. D. Ziegler. "Vibrational Spectroscopy and Density Functional Theory of Intermolecular Hydrogen Bonding in 2-Thiohydantoins." In XXII INTERNATIONAL CONFERENCE ON RAMAN SPECTROSCOPY. AIP, 2010. http://dx.doi.org/10.1063/1.3482568.

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Pambudi, Agung B., Arif Priyangga, Djoko Hartanto, and Lukman Atmaja. "Intramolecular hydrogen bond and vibrational spectroscopic study of cellulose oligosaccharide using density functional theory." In 4TH INTERNATIONAL SEMINAR ON CHEMISTRY. AIP Publishing, 2021. http://dx.doi.org/10.1063/5.0054693.

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Chapman, James, Kyoung Kweon, and Nir Goldman. "Understanding hydrogen diffusivity in amorphous titania: A combined density functional theory, machine learning, and graph theory study." In 1st Corrosion and Materials Degradation Web Conference. MDPI, 2021. http://dx.doi.org/10.3390/cmdwc2021-09929.

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Rezaie, Shima, Zohreh Golshan Bafghi, Negin Manavizadeh, and Ebrahim Nadimi. "Hydrogen Gas Sensing Mechanism in Zinc Oxide Nanowire and Nanotube: A Density Functional Theory Study." In 2019 27th Iranian Conference on Electrical Engineering (ICEE). IEEE, 2019. http://dx.doi.org/10.1109/iraniancee.2019.8786654.

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Reports on the topic "Hydrogenase, hydrogen, density functional theory"

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Wendlandt, Johanna. Study of Hydrogen Bonding in Small Water Clusters with Density Functional Theory Calculations. Office of Scientific and Technical Information (OSTI), 2005. http://dx.doi.org/10.2172/877463.

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Ruangpornvisuti, Vithaya. Surfaces properties of Zirconia and its adsorption of gases : Research report. Chulalongkorn University, 2015. https://doi.org/10.58837/chula.res.2015.36.

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The adsorption of CO and NH₃ gases on the cubic ZrO2 (110) surface was investigated by two–dimensionally periodic slab model DFT method. The relative adsorption energies of these gases on the cubic ZrO₂ (110) surface is in order: NH₃ &gt; CO. The adsorption energies of NH3 on the cubic ZrO₂ (110) surface are –27.62 and –25.51 kcal/mol, obtained using the PBE0 and B3LYP methods, respectively. The CO adsorption on the cubic ZrO2 (110) surface –11.39 and –9.81 kcal/mol, obtained using the PBE0 with rigid and flexible models, respectively. The geometry optimizations of zirconia nanoparticle (ZrO₂–
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