Triangular graphene nanofragments: open-shell character and doping

Physical Chemistry Chemical Physics ◽

10.1039/c9cp00641a ◽

2019 ◽

Vol 21 (18) ◽

pp. 9069-9076 ◽

Author(s):

María E. Sandoval-Salinas ◽

Abel Carreras ◽

David Casanova

Keyword(s):

Electronic Structure ◽

Quantum Chemistry ◽

Ab Initio ◽

Excited States ◽

Quantum Chemistry Calculations ◽

Structure Properties

In this work we study the intricacies of the electronic structure properties of triangular graphene nanofragments (TGNFs) in their ground and low-lying excited states by means ofab initioquantum chemistry calculations.

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Ab Initio Quantum Chemistry Calculations on the Electronic Structure of Heavier Alkyne Congeners: Diradical Character and Reactivity

Journal of the American Chemical Society ◽

10.1021/ja055374c ◽

2006 ◽

Vol 128 (22) ◽

pp. 7185-7192 ◽

Author(s):

Yousung Jung ◽

Marcin Brynda ◽

Philip P. Power ◽

Martin Head-Gordon

Keyword(s):

Electronic Structure ◽

Quantum Chemistry ◽

Ab Initio ◽

Quantum Chemistry Calculations ◽

Diradical Character

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Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

Chemical Science ◽

10.1039/c7sc01997a ◽

2017 ◽

Vol 8 (9) ◽

pp. 6141-6148 ◽

Author(s):

Reece Beekmeyer ◽

Michael A. Parkes ◽

Luke Ridgwell ◽

Jamie W. Riley ◽

Jiawen Chen ◽

...

Keyword(s):

Electronic Structure ◽

Quantum Chemistry ◽

Gas Phase ◽

Photoelectron Spectroscopy ◽

Structure And Dynamics ◽

Quantum Chemistry Calculations ◽

Anion Photoelectron Spectroscopy ◽

Anion photoelectron spectroscopy and quantum chemistry calculations are employed to probe the electronic structure and dynamics of a unidirectional molecular rotary motor anion in the gas-phase.

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Electronic structure and conformational isomerism of the digermene (tBu2MeSi)2Ge=Ge(SiMetBu2)2 as studied by temperature-dependent Raman and UV–vis spectra and quantum-chemistry calculations

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2019.04.014 ◽

2019 ◽

Vol 892 ◽

pp. 18-23

Author(s):

Rinat R. Aysin ◽

Sergey S. Bukalov ◽

Larissa A. Leites ◽

Vladimir Ya Lee ◽

Akira Sekiguchi

Keyword(s):

Electronic Structure ◽

Quantum Chemistry ◽

Conformational Isomerism ◽

Temperature Dependent ◽

Quantum Chemistry Calculations

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Book Review: A New Dimension to Quantum Chemistry. Analytic Derivative Methods in Ab-Initio Molecular Electronic Structure Theory. By Y. Yamaguchi, Y. Osamura, J. D. Goddard and H. F. Schaefer

Angewandte Chemie International Edition in English ◽

10.1002/anie.199603461 ◽

1996 ◽

Vol 35 (3) ◽

pp. 346-347

Author(s):

Wolfram Koch

Keyword(s):

Electronic Structure ◽

Quantum Chemistry ◽

Ab Initio ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure

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Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp510759r ◽

2015 ◽

Vol 119 (2) ◽

pp. 290-298 ◽

Author(s):

Pauline Delcroix ◽

Marco Pagliai ◽

Gianni Cardini ◽

Didier Bégué ◽

Benjamin Hanoune

Keyword(s):

Molecular Dynamics ◽

Quantum Chemistry ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Spectroscopic Properties ◽

Ab Initio Molecular Dynamics ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations

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Excited States in Quantum Chemistry – Theoretical and Experimental Aspects of the Electronic Structure and Properties of the Excited State in Atoms, Molecules and Solids: Proceedings of the Advanced Study Institute held at Kos, Greece 4–18 June 1978

Physics Bulletin ◽

10.1088/0031-9112/31/4/033 ◽

1980 ◽

Vol 31 (4) ◽

pp. 141-141

Author(s):

W R Newell

Keyword(s):

Electronic Structure ◽

Excited State ◽

Quantum Chemistry ◽

Excited States ◽

Structure And Properties ◽

Advanced Study ◽

Study Institute

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Electronic Structure Methods: Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules . The State of the Art. Rodney J. Bartlett, Ed. Reidel, Dordrecht, 1985 (U.S. distributor, Kluwer, Hingham, MA). x, 513 pp., illus. $79. Based on a symposium, Philadelphia, Aug. 1984.

Science ◽

10.1126/science.232.4757.1559-b ◽

1986 ◽

Vol 232 (4757) ◽

pp. 1559-1560

Author(s):

Kenneth Jordan

Keyword(s):

Electronic Structure ◽

Quantum Chemistry ◽

Ab Initio ◽

Small Molecules ◽

State Of The Art ◽

The State ◽

Methods Comparison ◽

Electronic Structure Methods

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Comparison of ab initio quantum chemistry calculations on matrix isolated molecules with Mössbauer effect studies

Hyperfine Interactions ◽

10.1007/bf02049083 ◽

1988 ◽

Vol 40 (1-4) ◽

pp. 111-122 ◽

Author(s):

E. Bominaar ◽

J. Guillin ◽

V. R. Marathe ◽

A. Sawaryn ◽

A. X. Trautwein

Keyword(s):

Quantum Chemistry ◽

Ab Initio ◽

Mössbauer Effect ◽

Mossbauer Effect ◽

Quantum Chemistry Calculations ◽

Isolated Molecules

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Ab initio derivation of the electronic structure properties across the Cu–Cu2O interface

Electrochimica Acta ◽

10.1016/j.electacta.2005.03.072 ◽

2005 ◽

Vol 50 (21) ◽

pp. 4297-4307 ◽

Author(s):

Orlin L. Blajiev ◽

Annick Hubin

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Properties

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Coupled-cluster calculations for ground and excited states of closed- and open-shell nuclei using methods of quantum chemistry

Journal of Physics G Nuclear and Particle Physics ◽

10.1088/0954-3899/31/8/007 ◽

2005 ◽

Vol 31 (8) ◽

pp. S1291-S1299 ◽

Author(s):

Marta Włoch ◽

Jeffrey R Gour ◽

Piotr Piecuch ◽

David J Dean ◽

Morten Hjorth-Jensen ◽

...

Keyword(s):

Quantum Chemistry ◽

Excited States ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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