Journal ArticleDOI
Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies
TLDR
In this article, the density functional theory was applied to representative atomic and molecular systems, including various inorganic and organic molecules with covalent and ionic bonds, using density functional analysis.Abstract:
Representative atomic and molecular systems, including various inorganic and organic molecules with covalent and ionic bonds, have been studied by using density functional theory. The calculations ...read more
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A Review of Electrocatalytic Reduction of Dinitrogen to Ammonia under Ambient Conditions
TL;DR: In this paper, the authors summarized the recent progress on the electrochemical nitrogen reduction reaction (NRR) at ambient temperature and pressure from both theoretical and experimental aspects, aiming at extracting instructive perceptions for future NRR research activities.
Journal ArticleDOI
Challenges and prospects in the catalysis of electroreduction of nitrogen to ammonia
Bryan H. R. Suryanto,Hoang Long Du,Dabin Wang,Jun Chen,Alexandr N. Simonov,Douglas R. MacFarlane +5 more
TL;DR: The electrochemical reduction of nitrogen is being intensely investigated as the basis for future ammonia production from renewable energy sources as mentioned in this paper, and the issue of catalyst selectivity and the approaches to promote the electrochemical nitrogen reduction reaction (NRR) over H2 production are discussed.
Journal ArticleDOI
Direct Conversion of Methane to Value-Added Chemicals over Heterogeneous Catalysts: Challenges and Prospects
TL;DR: This work focuses mainly on the fundamentals of C-H activation and analyzes the reaction pathways toward selective routes of OCM, MDA, and MTOAH to provide some insights into their reaction mechanisms and implications for future development of highly selective catalysts for direct conversion of methane to high value-added chemicals.
Journal ArticleDOI
Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations
Gang Zhang,Charles B. Musgrave +1 more
TL;DR: It is found that TD-DFT with all functionals accurately predicts the HOMO-LUMO gaps and a linear correlation between the calculated HomO eigenvalue and the experimental -IP and calculated Homeric gap and experimental lowest excitation energy enables us to derive a simple correction formula.
Journal ArticleDOI
Covalently bonded single-molecule junctions with stable and reversible photoswitched conductivity.
Chuancheng Jia,Agostino Migliore,Na Xin,Shaoyun Huang,Jinying Wang,Qi Yang,Shuopei Wang,Hongliang Chen,Duoming Wang,Boyong Feng,Zhirong Liu,Guangyu Zhang,Da Hui Qu,He Tian,Mark A. Ratner,Hongqi Xu,Abraham Nitzan,Abraham Nitzan,Xuefeng Guo +18 more
TL;DR: A fully reversible, two-mode, single-molecule electrical switch with unprecedented levels of accuracy, stability, consistency, and reproducibility is demonstrated.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Book
Density-functional theory of atoms and molecules
TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.
Journal ArticleDOI
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).