Molecular Modeling Theory
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19

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5

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Published By De Gruyter

9781501508721

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

14. Molecular Orbital Modeling and Transition State Theory in Geochemistry

Molecular Modeling Theory ◽

10.1515/9781501508721-017 ◽

2001 ◽

pp. 485-532 ◽

Cited By ~ 3

Author(s):

Mihali A. Felipe ◽

Yitian Xiao ◽

James D. Kubicki

Keyword(s):

Transition State ◽

Molecular Orbital ◽

Transition State Theory ◽

State Theory

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2. Simulating the Crystal Structures and Properties of Ionic Materials From Interatomic Potentials

Molecular Modeling Theory ◽

10.1515/9781501508721-005 ◽

2001 ◽

pp. 37-62 ◽

Cited By ~ 3

Author(s):

Julian D. Gale

Keyword(s):

Crystal Structures ◽

Interatomic Potentials ◽

Structures And Properties ◽

Ionic Materials

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4. Molecular Simulations of Liquid and Supercritical Water: Thermodynamics, Structure, and Hydrogen Bonding

Molecular Modeling Theory ◽

10.1515/9781501508721-007 ◽

2001 ◽

pp. 83-130 ◽

Cited By ~ 8

Author(s):

Andrey G. Kalinichev

Keyword(s):

Hydrogen Bonding ◽

Supercritical Water ◽

Molecular Simulations

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10. A Computational Quantum Chemical Study of the Bonded Interactions in Earth Materials and Structurally and Chemically Related Molecules

Molecular Modeling Theory ◽

10.1515/9781501508721-013 ◽

2001 ◽

pp. 345-382 ◽

Cited By ~ 9

Author(s):

G. V. Gibbs ◽

Monte B. Boisen ◽

Lesa L. Beverly ◽

Kevin M. Rosso

Keyword(s):

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Computational Quantum

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5. Molecular Dynamics Simulations of Silicate Glasses and Glass Surfaces

Molecular Modeling Theory ◽

10.1515/9781501508721-008 ◽

2001 ◽

pp. 131-168 ◽

Cited By ~ 7

Author(s):

Stephen H. Garofalini

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Silicate Glasses ◽

Dynamics Simulations ◽

Glass Surfaces

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9. First Principles Theory of Mantle and Core Phases

Molecular Modeling Theory ◽

10.1515/9781501508721-012 ◽

2001 ◽

pp. 319-344 ◽

Cited By ~ 2

Author(s):

Lars Stixrude

Keyword(s):

First Principles

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7. Structure and Reactivity of Semiconducting Mineral Surfaces: Convergence of Molecular Modeling and Experiment

Molecular Modeling Theory ◽

10.1515/9781501508721-010 ◽

2001 ◽

pp. 199-272 ◽

Cited By ~ 6

Author(s):

Kevin M. Rosso

Keyword(s):

Molecular Modeling ◽

Mineral Surfaces

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1. Molecular Modeling in Mineralogy and Geochemistry

Molecular Modeling Theory ◽

10.1515/9781501508721-004 ◽

2001 ◽

pp. 1-36 ◽

Cited By ~ 4

Author(s):

Randall T. Cygan

Keyword(s):

Molecular Modeling

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11. Modeling the Kinetics and Mechanisms of Petroleum and Natural Gas Generation: A First Principles Approach

Molecular Modeling Theory ◽

10.1515/9781501508721-014 ◽

2001 ◽

pp. 383-436 ◽

Cited By ~ 3

Author(s):

Yitian Xiao

Keyword(s):

Natural Gas ◽

First Principles ◽

Gas Generation

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12. Calculating the NMR Properties of Minerals, Glasses, and Aqueous Species

Molecular Modeling Theory ◽

10.1515/9781501508721-015 ◽

2001 ◽

pp. 437-458 ◽

Cited By ~ 1

Author(s):

John D. Tossell

Keyword(s):

Nmr Properties ◽

Aqueous Species

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