Topics in Current Chemistry - Prediction and Calculation of Crystal Structures
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Published By Springer International Publishing

9783319057736, 9783319057743

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General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules

Topics in Current Chemistry - Prediction and Calculation of Crystal Structures ◽

10.1007/128_2013_497 ◽

2014 ◽

pp. 25-58 ◽

Cited By ~ 21

Author(s):

Constantinos C. Pantelides ◽

Claire S. Adjiman ◽

Andrei V. Kazantsev

Keyword(s):

Crystal Structure ◽

Ab Initio ◽

Structure Prediction ◽

Organic Molecules ◽

Computational Algorithms ◽

Crystal Structure Prediction

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Structure and Stability Prediction of Compounds with Evolutionary Algorithms

Topics in Current Chemistry - Prediction and Calculation of Crystal Structures ◽

10.1007/128_2013_489 ◽

2014 ◽

pp. 181-222 ◽

Cited By ~ 21

Author(s):

Benjamin C. Revard ◽

William W. Tipton ◽

Richard G. Hennig

Keyword(s):

Evolutionary Algorithms ◽

Stability Prediction ◽

Structure And Stability

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Crystal Structure Prediction and Its Application in Earth and Materials Sciences

Topics in Current Chemistry - Prediction and Calculation of Crystal Structures ◽

10.1007/128_2013_508 ◽

2014 ◽

pp. 223-256 ◽

Cited By ~ 9

Author(s):

Qiang Zhu ◽

Artem R. Oganov ◽

Xiang-Feng Zhou

Keyword(s):

Crystal Structure ◽

Structure Prediction ◽

Crystal Structure Prediction

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Prediction and Theoretical Characterization of p-Type Organic Semiconductor Crystals for Field-Effect Transistor Applications

Topics in Current Chemistry - Prediction and Calculation of Crystal Structures ◽

10.1007/128_2013_526 ◽

2014 ◽

pp. 95-138 ◽

Cited By ~ 19

Author(s):

Şule Atahan-Evrenk ◽

Alán Aspuru-Guzik

Keyword(s):

Organic Semiconductor ◽

Field Effect ◽

Field Effect Transistor ◽

Semiconductor Crystals ◽

Effect Transistor ◽

Theoretical Characterization ◽

P Type

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Large-Scale Generation and Screening of Hypothetical Metal-Organic Frameworks for Applications in Gas Storage and Separations

Topics in Current Chemistry - Prediction and Calculation of Crystal Structures ◽

10.1007/128_2013_490 ◽

2013 ◽

pp. 257-289 ◽

Cited By ~ 6

Author(s):

Christopher E. Wilmer ◽

Randall Q. Snurr

Keyword(s):

Large Scale ◽

Metal Organic Frameworks ◽

Gas Storage ◽

Metal Organic

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Dispersion Corrected Hartree–Fock and Density Functional Theory for Organic Crystal Structure Prediction

Topics in Current Chemistry - Prediction and Calculation of Crystal Structures ◽

10.1007/128_2013_488 ◽

2013 ◽

pp. 1-23 ◽

Cited By ~ 45

Author(s):

Jan Gerit Brandenburg ◽

Stefan Grimme

Keyword(s):

Crystal Structure ◽

Density Functional Theory ◽

Structure Prediction ◽

Density Functional ◽

Organic Crystal ◽

Crystal Structure Prediction ◽

Functional Theory ◽

Hartree Fock

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Data Mining Approaches to High-Throughput Crystal Structure and Compound Prediction

Topics in Current Chemistry - Prediction and Calculation of Crystal Structures ◽

10.1007/128_2013_486 ◽

2013 ◽

pp. 139-179 ◽

Cited By ~ 2

Author(s):

Geoffroy Hautier

Keyword(s):

Crystal Structure ◽

Data Mining ◽

High Throughput

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Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods

Topics in Current Chemistry - Prediction and Calculation of Crystal Structures ◽

10.1007/128_2013_502 ◽

2013 ◽

pp. 59-93 ◽

Cited By ~ 30

Author(s):

Gregory J. O. Beran ◽

Shuhao Wen ◽

Kaushik Nanda ◽

Yuanhang Huang ◽

Yonaton Heit

Keyword(s):

Electronic Structure ◽

Molecular Crystal ◽

Electronic Structure Methods

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Topics in Current Chemistry - Prediction and Calculation of Crystal StructuresLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer International Publishing

General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules

Structure and Stability Prediction of Compounds with Evolutionary Algorithms

Crystal Structure Prediction and Its Application in Earth and Materials Sciences

Prediction and Theoretical Characterization of p-Type Organic Semiconductor Crystals for Field-Effect Transistor Applications

Large-Scale Generation and Screening of Hypothetical Metal-Organic Frameworks for Applications in Gas Storage and Separations

Dispersion Corrected Hartree–Fock and Density Functional Theory for Organic Crystal Structure Prediction

Data Mining Approaches to High-Throughput Crystal Structure and Compound Prediction

Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods

Topics in Current Chemistry - Prediction and Calculation of Crystal Structures
Latest Publications