Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular Mechanics

Journal of Chemical Theory and Computation ◽

10.1021/ct600315h ◽

2007 ◽

Vol 3 (3) ◽

pp. 938-948 ◽

Author(s):

Oksana Tishchenko ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Permutation Symmetry ◽

Energy Surfaces

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Conformational potential energy surfaces of transition-state analogues of thiamin: comparison of AM1, MNDO and molecular mechanics studies

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)03957-m ◽

1995 ◽

Vol 332 (3) ◽

pp. 291-300

Author(s):

Whanchul Shin ◽

Tae-Sung Yoon ◽

Dong-Gweon Oh

Keyword(s):

Potential Energy ◽

Transition State ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Transition State Analogues ◽

Energy Surfaces

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Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

The Journal of Chemical Physics ◽

10.1063/1.480846 ◽

2000 ◽

Vol 112 (6) ◽

pp. 2718-2735 ◽

Author(s):

Yongho Kim ◽

José C. Corchado ◽

Jordi Villà ◽

Jianhua Xing ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Chemical Reactions ◽

Potential Energy Surfaces ◽

Energy Surfaces

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Molecular structure and potential energy surfaces of α-phenylcinnamic acid isomers obtained by molecular mechanics, semiempirical and ab initio methods

10.1063/1.47878 ◽

1995 ◽

Author(s):

István Pálinkó ◽

Gyula Tasi ◽

Ferenc Bogár ◽

Béla Török

Keyword(s):

Molecular Structure ◽

Potential Energy ◽

Ab Initio ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Ab Initio Methods ◽

Energy Surfaces

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Molecular mechanics calculation of intermolecular potential energy surfaces: the hydration of formaldehyde

The Journal of Physical Chemistry ◽

10.1021/j100324a001 ◽

1988 ◽

Vol 92 (13) ◽

pp. 3693-3695 ◽

Author(s):

Wolfgang C. F. Muehlbauer ◽

James R. Damewood

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Intermolecular Potential ◽

Molecular Mechanics Calculation ◽

Energy Surfaces

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Potential Energy Surfaces of an Adenine−Thymine Base Pair and Its Methylated Analogue in the Presence of One and Two Water Molecules: Molecular Mechanics and Correlated Ab Initio Study

The Journal of Physical Chemistry B ◽

10.1021/jp045970d ◽

2005 ◽

Vol 109 (24) ◽

pp. 12206-12213 ◽

Author(s):

Martin Kabeláč ◽

Lucie Zendlová ◽

David Řeha ◽

Pavel Hobza

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Mechanics ◽

Base Pair ◽

Potential Energy Surfaces ◽

Water Molecules ◽

Ab Initio Study ◽

Energy Surfaces ◽

Adenine Thymine

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Analysis of the topological features of the conformational potential energy surfaces of spiro [2.5] octanes by molecular mechanics calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(85)87020-2 ◽

1985 ◽

Vol 124 (1-2) ◽

pp. 51-69 ◽

Author(s):

Pierre Iratçabal ◽

Daniel Liotard ◽

Marie-Florence Grenier-Loustalot ◽

Albert Lichanot

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Molecular Mechanics Calculations ◽

Topological Features ◽

Energy Surfaces

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ChemInform Abstract: EMPIRICAL FORCE FIELD CALCULATIONS. PART XI. THE IMPLEMENTATION OF CONSTRAINTS IN MOLECULAR MECHANICS TO EXPLORE POTENTIAL ENERGY SURFACES

Chemischer Informationsdienst ◽

10.1002/chin.198104073 ◽

1981 ◽

Vol 12 (4) ◽

Author(s):

B. VAN DE GRAAF ◽

J. M. A. BAAS

Keyword(s):

Potential Energy ◽

Force Field ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Force Field Calculations ◽

Empirical Force Field ◽

Energy Surfaces ◽

Empirical Force Field Calculations

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The implementation of constraints in molecular mechanics to explore potential energy surfaces

Recueil des Travaux Chimiques des Pays-Bas ◽

10.1002/recl.19800991008 ◽

2010 ◽

Vol 99 (10) ◽

pp. 327-328 ◽

Author(s):

B. van de Graaf ◽

J. M. A. Baas

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Energy Surfaces

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Multiconfiguration Molecular Mechanics Studies for the Potential Energy Surfaces of the Excited State Double Proton Transfer in the 1:1 7-Azaindole:H2OComplex

Bulletin of the Korean Chemical Society ◽

10.5012/bkcs.2010.31.02.365 ◽

2010 ◽

Vol 31 (2) ◽

pp. 365-371 ◽

Author(s):

Jeong-A Han ◽

Yong-Ho Kim

Keyword(s):

Excited State ◽

Potential Energy ◽

Proton Transfer ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Double Proton Transfer ◽

Energy Surfaces

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New hybrid method for reactive systems from integrating molecular orbital or molecular mechanics methods with analytical potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.1784448 ◽

2004 ◽

Vol 121 (11) ◽

pp. 5098-5108 ◽

Author(s):

Joaquı́n Espinosa-Garcı́a ◽

Cipriano Rangel ◽

Marta Navarrete ◽

José C. Corchado

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Hybrid Method ◽

Potential Energy Surfaces ◽

Reactive Systems ◽

Analytical Potential ◽

Energy Surfaces

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