Quantum Chemical Studies of Molecular Structures and Potential Energy Surfaces of Porphyrins and Hemes

10.1002/chin.200319291 ◽

2003 ◽

Vol 34 (19) ◽

Author(s):

Abhik Ghosh

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Molecular Structures ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Energy Surfaces

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Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfaces

Physical Chemistry Chemical Physics ◽

10.1039/b613638a ◽

2007 ◽

Vol 9 (17) ◽

pp. 2121 ◽

Author(s):

Rosa Becerra ◽

Ian W. Carpenter ◽

Mark S. Gordon ◽

Luke Roskop ◽

Robin Walsh

Keyword(s):

Potential Energy ◽

Gas Phase ◽

Rate Constants ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Absolute Rate ◽

Temperature Dependences ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Energy Surfaces

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Quantum chemical studies of the potential energy surfaces and vibrational frequencies of the??(1A?),�(3A?), and�(1A?) states of CHCl and CFCl

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(2000)76:3<297::aid-qua1>3.0.co;2-v ◽

2000 ◽

Vol 76 (3) ◽

pp. 297-305 ◽

Author(s):

Karina Sendt ◽

Timothy W. Schmidt ◽

George B. Bacskay

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Vibrational Frequencies ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Energy Surfaces

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A First-Principles Quantum Chemical Analysis of the Factors Controlling Ruffling Deformations of Porphyrins: Insights from the Molecular Structures and Potential Energy Surfaces of Silicon, Phosphorus, Germanium, and Arsenic Porphyrins and of a Peroxidase Compound I Model

Journal of the American Chemical Society ◽

10.1021/ja992457i ◽

1999 ◽

Vol 121 (51) ◽

pp. 12154-12160 ◽

Author(s):

Torgil Vangberg ◽

Abhik Ghosh

Keyword(s):

Chemical Analysis ◽

Potential Energy ◽

First Principles ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Molecular Structures ◽

Quantum Chemical Analysis ◽

Energy Surfaces

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Molecular Structures and Potential Energy Surfaces for IHI-·Arn(n= 1−7)

The Journal of Physical Chemistry A ◽

10.1021/jp040477n ◽

2004 ◽

Vol 108 (50) ◽

pp. 11042-11048 ◽

Author(s):

Ivana Adamovic ◽

Mark S. Gordon

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Molecular Structures ◽

Energy Surfaces

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Retraction notice to: Experimental FT-IR, FT-Raman spectra and quantum chemical studies of optimized molecular structures, conformers and vibrational characteristics of Nicotinic acid and Thio-nicotinic acid [Spectrochim. Acta Part A: Mol. Biomol. Spectrosc. 96 (2012) 163–178]

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.08.042 ◽

2012 ◽

Vol 96 ◽

pp. R1 ◽

Author(s):

Priyanka Singh ◽

T.K. Yadav ◽

M. Karabacak ◽

R.A. Yadav ◽

N.P. Singh

Keyword(s):

Nicotinic Acid ◽

Raman Spectra ◽

Quantum Chemical ◽

Molecular Structures ◽

Vibrational Characteristics ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Ft Ir ◽

Retraction Notice ◽

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Quantum-chemical study of the photoisomerization and photocyclization reactions of styrylquinolines: Potential energy surfaces

High Energy Chemistry ◽

10.1134/s0018143910060044 ◽

2010 ◽

Vol 44 (6) ◽

pp. 472-481 ◽

Author(s):

I. V. Oshkin ◽

M. F. Budyka

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Quantum Chemical Study ◽

Chemical Study ◽

Energy Surfaces

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Quantum Chemical Studies on Molecular Structures of Copper-Pyridine Complexes

Chemical Science Transactions ◽

10.7598/cst2013.504 ◽

2013 ◽

Vol 2 (4) ◽

Keyword(s):

Quantum Chemical ◽

Molecular Structures ◽

Pyridine Complexes ◽

Chemical Studies ◽

Quantum Chemical Studies

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Experimental Determination of Vibrational Potential Energy Surfaces and Molecular Structures in Electronic Excited States

The Journal of Physical Chemistry A ◽

10.1021/jp0009002 ◽

2000 ◽

Vol 104 (33) ◽

pp. 7715-7733 ◽

Author(s):

Jaan Laane

Keyword(s):

Potential Energy ◽

Experimental Determination ◽

Excited States ◽

Potential Energy Surfaces ◽

Molecular Structures ◽

Electronic Excited States ◽

Energy Surfaces

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Quantum Chemical Methods for Calculating Potential Energy Surfaces

Quantum Chemistry of Organic Compounds ◽

10.1007/978-3-642-75679-5_2 ◽

1990 ◽

pp. 61-87

Author(s):

Vladimir I. Minkin ◽

Boris Ya. Simkin ◽

Ruslan M. Minyaev

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Chemical Methods ◽

Quantum Chemical Methods ◽

Energy Surfaces

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Reaction Topology and Quantum Chemical Molecular Design on Potential Energy Surfaces

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_3 ◽

1989 ◽

pp. 55-76 ◽

Author(s):

Paul G. Mezey

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Molecular Design ◽

Reaction Topology ◽

Energy Surfaces

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