Modeling of the Various Minima on the Potential Energy Surface of Bispidine Copper(II) Complexes: A Further Test for Ligand Field Molecular Mechanics

Alexander Bentz; Peter Comba; Robert J. Deeth; Marion Kerscher; Björn Seibold; Hubert Wadepohl

doi:10.1021/ic8011052

Modeling of the Various Minima on the Potential Energy Surface of Bispidine Copper(II) Complexes: A Further Test for Ligand Field Molecular Mechanics

Inorganic Chemistry ◽

10.1021/ic8011052 ◽

2008 ◽

Vol 47 (20) ◽

pp. 9518-9527 ◽

Cited By ~ 33

Author(s):

Alexander Bentz ◽

Peter Comba ◽

Robert J. Deeth ◽

Marion Kerscher ◽

Björn Seibold ◽

...

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Molecular Mechanics ◽

Energy Surface ◽

Ligand Field

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The Molecular Mechanics Program DUPLEX: Computing Structures of Carcinogen Modified DNA by Surveying the Potential Energy Surface

Modelling of Biomolecular Structures and Mechanisms - The Jerusalem Symposia on Quantum Chemistry and Biochemistry ◽

10.1007/978-94-011-0497-5_26 ◽

1995 ◽

pp. 339-347

Author(s):

Brian E. Hingerty ◽

Suse Broyde

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Molecular Mechanics ◽

Energy Surface ◽

Modified Dna

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Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction

The Journal of Chemical Physics ◽

10.1063/1.2132276 ◽

2006 ◽

Vol 124 (4) ◽

pp. 044315 ◽

Cited By ~ 34

Author(s):

Arindam Chakraborty ◽

Yan Zhao ◽

Hai Lin ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Molecular Mechanics ◽

Rate Constants ◽

Energy Surface ◽

Isotope Effects ◽

Valence Bond ◽

Kinetic Isotope Effects ◽

Direct Dynamics ◽

Kinetic Isotope

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A revised potential-energy surface for molecular mechanics studies of carbohydrates

Carbohydrate Research ◽

10.1016/0008-6215(88)80078-8 ◽

1988 ◽

Vol 180 (2) ◽

pp. 207-221 ◽

Cited By ~ 200

Author(s):

Sookhee N. Ha ◽

Ann Giammona ◽

Martin Field ◽

John W. Brady

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Molecular Mechanics ◽

Energy Surface

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The molecular mechanics program DUPLEX: Computing structures of carcinogen modified DNA by surveying the potential energy surface

Molecular Engineering ◽

10.1007/bf00999590 ◽

1995 ◽

Vol 5 (1-3) ◽

pp. 219-227

Author(s):

Brian E. Hingerty ◽

Suse Broyde

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Molecular Mechanics ◽

Energy Surface ◽

Modified Dna

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An accurate, global, ab initio potential energy surface for the H + 3 molecule

Molecular Physics ◽

10.1080/002689700162540 ◽

2000 ◽

Vol 98 (5) ◽

pp. 261-273 ◽

Cited By ~ 10

Author(s):

Oleg L. Polyansky, Rita Prosmiti, Wim Kl

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface

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HIGH-ACCURATE INTERMOLECULAR POTENTIAL ENERGY SURFACE OF HCN−H2 COMPLEX WITH INTRAMOLECULAR VIBRATIONAL MODE OF HCN INCLUDED

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.wa08 ◽

2016 ◽

Author(s):

Yu Zhai ◽

Hui Li

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Vibrational Mode ◽

Intermolecular Potential

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AB INITIO EXPLORATION OF THE POTENTIAL ENERGY SURFACE OF THE O2-SO2 OPEN-SHELL COMPLEX.

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.tk12 ◽

2016 ◽

Author(s):

Wafaa Fawzy ◽

Jon Hougen

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Open Shell

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THE ORIGINS OF INTRA- AND INTER-MOLECULAR VIBRATIONAL COUPLINGS: A CASE STUDY OF H2O−Ar ON FULL AND REDUCED-DIMENSIONAL POTENTIAL ENERGY SURFACE

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.wf13 ◽

2016 ◽

Author(s):

Hui Li ◽

Xiao-Long Zhang ◽

Yong-Tao Ma ◽

Dan Hou

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface

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HIGH ACCURACY POTENTIAL ENERGY SURFACE, DIPOLE MOMENT SURFACE, ROVIBRATIONAL ENERGIES AND LINE LIST CALCULATIONS FOR 14NH3

Proceedings of the 72nd International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2017.tj06 ◽

2017 ◽

Author(s):

Phillip Coles ◽

Jonathan Tennyson ◽

Nikolay Zobov ◽

Roman Ovsyannikov ◽

Aleksandra Kyuberis ◽

...

Keyword(s):

Dipole Moment ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

High Accuracy ◽

Line List ◽

Surface Dipole ◽

Rovibrational Energies

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Potential energy surface of SF6

Оптика атмосферы и океана ◽

10.15372/aoo20190701 ◽

2019 ◽

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface

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