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Main tools of quantum chemical considerations are mathematical models that approximate methods, density functional theory and mainly computational chemistry. Quantum Chemistry on a Quantum Computer Quantum computer calculates exact energy of molecular hydrogen. Groundbreaking approach could impact fields from cryptography to materials science. Acronyms in Quantum Chemistry List of acronyms used in quantum chemistry.

Overview of Quantum Chemistry An Introduction. Quantum Chemistry in Molecular Modeling Lecture notes. Electronic Structure Theory Quantum chemistry notes. Elementary Quantum Chemistry Lecture notes: a brief review of elementary quantum chemistry. Introductory Quantum Chemistry Lecture notes. Quantum Theory I Lecture Notes. Photochemical Hydrogen Tunneling Measurement of pressure and temperature dependence of the reaction rate. Solving the Quantum Chemistry Equations Aces III University of Florida. The concept is to leave the time-consuming energy evaluation to external specialised codes, while ChemShell takes over the communication and data handling.

The programs are designed primarily for extended multi-reference MR calculations on electronic ground and excited states of atoms and molecules. Dirac Program Package Homepage Acta , , 77 , , DOI: A , , , , DOI: Theory and Comput. Quantum Chem. A , , 38 , , DOI: Reviews , , 25 , , DOI: Hariharan, P. Matta, C. Theochem , , , , DOI: Mass Spectrom. Schaefer III, H. Sen, K.

Soulsby, D. Faraday Soc. Data , , 14 , , DOI: B: Struct. Dykstra, C. Data , , 27 , , DOI: Press: Ithaca, NY, Knight, J.

Computational Chemistry 2.4 - Atom Types

Dative and electron-sharing bonding in C 2 F 4. Tonner, R. Divalent carbon 0 chemistry, part 1: parent compounds. A theoretical study. Celik, M. ChemPlusChem 78 , — Zhang, Q. Mohapatra, C. The structure of the carbene stabilized Si 2 H 2 may be equally well described with coordinate bonds as with classical double bonds. Li, Z. L 2 C 2 P 2 : dicarbondiphosphide stabilized by N-heterocyclic carbenes or cyclic diamido carbenes.

Scharf, L. The bonding situation in metalated ylides. Hermann, M. Georgiou, D. NHC-stabilised acetylene — how far can the analogy be pushed? Wu, Z. Yang, T. Luo, Y.

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Poater, J. Model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power. Holzmann, N. Braunschweig, H. Ambient-temperature isolation of a compound with a boron—boron triple bond. A boron—boron triple bond. Diborabutatriene: an electron-deficient cumulene. The synthesis of B 2 SIDip 2 and its reactivity between the diboracumulenic and diborynic extremes. The boron—boron triple bond? A thermodynamic and force field based interpretation of the N-heterocyclic carbene NHC stabilization procedure.

Experimental assessment of the strengths of B—B triple bonds. Perras, F.

Handbook of Relativistic Quantum Chemistry

Spying on the boron—boron triple bond using spin—spin coupling measured from 11 B solid-state NMR spectroscopy. Dijkstra, E. On the nature of computing science. Bollermann, T. Nguyen, T. Mousavi, M. Organometallics 32 , — Das, A. Weinberger, D. Isolation of neutral mono- and dinuclear gold complexes of cyclic Alkyl amino carbenes. Mondal, K.

Information resources on quantum chemistry.

Stabilization of a cobalt—cobalt bond by two cyclic alkyl amino carbenes. Caramori, G. Cyclic trinuclear copper I , silver I , and gold I complexes: a theoretical insight. Dalton Trans. Couzijn, E. Intuitive quantifiers of charge flows in coordinate bonding.

Organometallics 36 , — Raupach, M. A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems. Pecher, J. Precursor states of organic adsorbates on semiconductor surfaces are chemisorbed and immobile.

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ChemPhysChem 18 , 34—38 Chemisorption of a strained but flexible molecule: cyclooctyne on Si Pecher, L. Ethers on Si : a prime example for the common ground between surface science and molecular organic chemistry. Bond insertion at distorted Si subsurface atoms. Inorganics 6 , 17 Download references. Correspondence to W.


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Reprints and Permissions. Chemical Communications The Journal of Physical Chemistry A Chemistry — A European Journal Nature Communications Advanced search. Skip to main content. Subjects Chemical bonding Quantum chemistry.

RAQET: Large‐scale two‐component relativistic quantum chemistry program package

Abstract Breaking down the calculated interaction energy between two or more fragments into well-defined terms enables a physically meaningful understanding of chemical bonding. Rent or Buy article Get time limited or full article access on ReadCube. References 1. Article Google Scholar 2. Google Scholar