3-D Structural Modeling of Humic Acids through Experimental Characterization, Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Chelsea Soil Humic Acid

Mamadou S. Diallo; Andre Simpson; Paul Gassman; Jean Loup Faulon; James H. Johnson,; William A. Goddard; Patrick G. Hatcher

doi:10.1021/es0259638

3-D Structural Modeling of Humic Acids through Experimental Characterization, Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Chelsea Soil Humic Acid

Environmental Science & Technology ◽

10.1021/es0259638 ◽

2003 ◽

Vol 37 (9) ◽

pp. 1783-1793 ◽

Cited By ~ 59

Author(s):

Mamadou S. Diallo ◽

Andre Simpson ◽

Paul Gassman ◽

Jean Loup Faulon ◽

James H. Johnson, ◽

...

Keyword(s):

Humic Acid ◽

Humic Acids ◽

Structure Elucidation ◽

Structural Modeling ◽

Atomistic Simulations ◽

Computer Assisted ◽

Experimental Characterization ◽

Soil Humic Acid ◽

Computer Assisted Structure Elucidation

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Binding of hydrophobic organic compounds to dissolved humic substances: A predictive approach based on computer assisted structure elucidation: Atomistic simulations and flory-huggins solution theory

Humic Substances ◽

10.1039/9781847551085-00221 ◽

2007 ◽

pp. 221-238 ◽

Cited By ~ 3

Author(s):

Mamadou S. Diallo ◽

Jean-Loup Faulon ◽

William A. Goddard ◽

James H. Johnson

Keyword(s):

Humic Substances ◽

Organic Compounds ◽

Structure Elucidation ◽

Atomistic Simulations ◽

Computer Assisted ◽

Solution Theory ◽

Hydrophobic Organic Compounds ◽

Predictive Approach ◽

Dissolved Humic Substances ◽

Computer Assisted Structure Elucidation

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Thermodynamic Properties of Asphaltenes Through Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Bulk Arabian Light Asphaltenes

Petroleum Science and Technology ◽

10.1081/lft-120040254 ◽

2004 ◽

Vol 22 (7-8) ◽

pp. 877-899 ◽

Cited By ~ 12

Author(s):

Mamadou S. Diallo ◽

Alejandro Strachan ◽

Jean-Loup Faulon ◽

William A. Goddard

Keyword(s):

Thermodynamic Properties ◽

Structure Elucidation ◽

Atomistic Simulations ◽

Computer Assisted ◽

Computer Assisted Structure Elucidation

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Chapter 5 Thermodynamic Properties of Asphaltenes: A Predictive Approach Based on Computer Assisted Structure Elucidation and Atomistic Simulations

Developments in Petroleum Science - Asphaltenes and Asphalts, 2 ◽

10.1016/s0376-7361(09)70276-6 ◽

2000 ◽

pp. 103-127 ◽

Cited By ~ 14

Author(s):

M.S. Diallo ◽

T. Cagin ◽

J.L. Faulon ◽

W.A. Goddard

Keyword(s):

Thermodynamic Properties ◽

Structure Elucidation ◽

Atomistic Simulations ◽

Computer Assisted ◽

Predictive Approach ◽

Computer Assisted Structure Elucidation

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Computer Assisted Structure Elucidation: Faster and More Reliable Solutions through Enhanced Data Preparation

Planta Medica ◽

10.1055/s-0033-1348811 ◽

2013 ◽

Vol 79 (10) ◽

Author(s):

S Golotvin ◽

R Pol ◽

M Elyashberg ◽

P Wheeler

Keyword(s):

Structure Elucidation ◽

Computer Assisted ◽

Data Preparation ◽

Computer Assisted Structure Elucidation

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Components for computer-assisted structure elucidation

Chemistry Central Journal ◽

10.1186/1752-153x-3-s1-p62 ◽

2009 ◽

Vol 3 (S1) ◽

Author(s):

S Kuhn ◽

G Torrance ◽

C Steinbeck

Keyword(s):

Structure Elucidation ◽

Computer Assisted ◽

Computer Assisted Structure Elucidation

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Chapter 9. Application of Computer-assisted Structure Elucidation (CASE) Methods and NMR Prediction to Natural Products

Modern NMR Approaches to the Structure Elucidation of Natural Products : Instrumentation and Software ◽

10.1039/9781849735186-00187 ◽

2015 ◽

pp. 187-243 ◽

Cited By ~ 1

Author(s):

M. E. Elyashberg ◽

Antony J. Williams ◽

K. A. Blinov

Keyword(s):

Natural Products ◽

Structure Elucidation ◽

Computer Assisted ◽

Case Methods ◽

Nmr Prediction ◽

Computer Assisted Structure Elucidation

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The Impact of Long-Range1H-15N Heteronuclear Shift Correlation Data on Computer-Assisted Structure Elucidation: Posaconazole

Journal of Heterocyclic Chemistry ◽

10.1002/jhet.803 ◽

2012 ◽

Vol 49 (3) ◽

pp. 526-532 ◽

Cited By ~ 7

Author(s):

Bruce D. Hilton ◽

Gary E. Martin

Keyword(s):

Structure Elucidation ◽

Computer Assisted ◽

Correlation Data ◽

The Impact ◽

Computer Assisted Structure Elucidation

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ChemInform Abstract: Computer-Assisted Structure Elucidation

ChemInform ◽

10.1002/chin.199238333 ◽

2010 ◽

Vol 23 (38) ◽

pp. no-no

Author(s):

L. CHEN ◽

M. ZHANG

Keyword(s):

Structure Elucidation ◽

Computer Assisted ◽

Computer Assisted Structure Elucidation

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Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation.

ChemInform ◽

10.1002/chin.200425224 ◽

2004 ◽

Vol 35 (25) ◽

Author(s):

Yongquan Han ◽

Christoph Steinbeck

Keyword(s):

Evolutionary Algorithm ◽

Structure Elucidation ◽

Computer Assisted ◽

Computer Assisted Structure Elucidation

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ChemInform Abstract: SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry.

ChemInform ◽

10.1002/chin.200209263 ◽

2010 ◽

Vol 33 (9) ◽

pp. no-no

Author(s):

Christoph Steinbeck

Keyword(s):

Organic Chemistry ◽

Structure Elucidation ◽

Parallel System ◽

Computer Assisted ◽

Computer Assisted Structure Elucidation

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