Potential Energy Surfaces for Reaction Catalyzed by Metalloenzymes from Quantum Chemical Computations

NATO Science for Peace and Security Series A: Chemistry and Biology - SelfOrganization of Molecular Systems ◽

10.1007/978-90-481-2590-6_13 ◽

2009 ◽

pp. 275-313 ◽

Author(s):

Monica Leopoldini ◽

Tiziana Marino ◽

Nino Russo ◽

Marirosa Toscano

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Energy Surfaces ◽

Quantum Chemical Computations

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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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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 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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Exploration of Carbon Allotropes with Four-membered Ring Structures on Quantum Chemical Potential Energy Surfaces

Journal of Computational Chemistry ◽

10.1002/jcc.25556 ◽

2018 ◽

Vol 40 (1) ◽

pp. 14-28 ◽

Author(s):

Koichi Ohno ◽

Hiroko Satoh ◽

Takeaki Iwamoto ◽

Hiroaki Tokoyama ◽

Hideo Yamakado

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Chemical Potential ◽

Membered Ring ◽

Carbon Allotropes ◽

Ring Structures ◽

Energy Surfaces

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Large Amplitude Motions in Cyclopentene and 1-Butene: Quantum Chemical Insights into the Ground- and Excited State Potential Energy Surfaces

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.2011.0096 ◽

2011 ◽

Vol 225 (5) ◽

pp. 525-539 ◽

Author(s):

Stefan Knippenberg ◽

Maksim Kunitski ◽

Andreas Dreuw

Keyword(s):

Excited State ◽

Potential Energy ◽

Large Amplitude ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Large Amplitude Motions ◽

State Potential ◽

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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Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

The Chemical Record ◽

10.1002/tcr.201600043 ◽

2016 ◽

Vol 16 (5) ◽

pp. 2232-2248 ◽

Author(s):

Satoshi Maeda ◽

Yu Harabuchi ◽

Makito Takagi ◽

Tetsuya Taketsugu ◽

Keiji Morokuma

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Chemical Potential ◽

Energy Surfaces ◽

Induced Reaction

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Classical trajectory study of CD2OH+→CDO++HD on potential energy surfaces constructed at various quantum chemical levels: Scaling of product mode-specific energies

The Journal of Chemical Physics ◽

10.1063/1.478143 ◽

1999 ◽

Vol 110 (2) ◽

pp. 972-977 ◽

Author(s):

Jeong Hee Moon ◽

Sang Tae Park ◽

Myung Soo Kim

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Classical Trajectory ◽

Energy Surfaces

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