Dependence between Structural and Electronic Properties of CsPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics

Structural Deformation Controls Charge Losses in MAPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics

ACS Energy Letters ◽

10.1021/acsenergylett.0c00899 ◽

2020 ◽

Vol 5 (6) ◽

pp. 1930-1938 ◽

Cited By ~ 6

Author(s):

Guoqing Zhou ◽

Weibin Chu ◽

Oleg V. Prezhdo

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Structural Deformation ◽

Unsupervised Machine Learning ◽

Nonadiabatic Molecular Dynamics

Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches

Advanced Theory and Simulations ◽

10.1002/adts.201800128 ◽

2018 ◽

Vol 2 (1) ◽

pp. 1800128 ◽

Cited By ~ 17

Author(s):

Sherif Abdulkader Tawfik ◽

Olexandr Isayev ◽

Catherine Stampfl ◽

Joe Shapter ◽

David A. Winkler ◽

...

Keyword(s):

Machine Learning ◽

Electronic Properties ◽

2D Materials ◽

Learning Approaches ◽

Efficient Prediction

On Extraction of Parameters for Pyrolysis Reaction Kinetics of Organic Ablative Materials with Molecular Dynamics and Unsupervised Machine Learning Approach

AIAA AVIATION 2021 FORUM ◽

10.2514/6.2021-3127 ◽

2021 ◽

Author(s):

Abhishek Bhesania ◽

Parvesh Kamboj ◽

Sai Abhishek Peddakotla ◽

Rakesh K. Mathpal ◽

Vaibhav Arghode

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Reaction Kinetics ◽

Learning Approach ◽

Unsupervised Machine Learning ◽

Pyrolysis Reaction ◽

Machine Learning Approach ◽

Kinetics Of

Investigation of structural and electronic properties of β- HgS: Molecular dynamics simulations

Chinese Journal of Physics ◽

10.1016/j.cjph.2018.03.008 ◽

2018 ◽

Vol 56 (3) ◽

pp. 783-792 ◽

Cited By ~ 8

Author(s):

Cihan Kürkçü ◽

Selgin AL ◽

Ziya Merdan ◽

Çağatay Yamçiçier ◽

Hülya Öztürk

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Electronic Properties ◽

Dynamics Simulations

Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network

npj Computational Materials ◽

10.1038/s41524-020-0307-8 ◽

2020 ◽

Vol 6 (1) ◽

Cited By ~ 5

Author(s):

Wissam A. Saidi ◽

Waseem Shadid ◽

Ivano E. Castelli

Keyword(s):

Neural Network ◽

Machine Learning ◽

Convolutional Neural Network ◽

Electronic Properties ◽

Metal Halide ◽

Halide Perovskites

An ab initio molecular dynamics study on the structural and electronic properties of AlB2, TiB2 and (Alx,Ti(1−x))B2 in Al–Ti–B master alloys

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.09.179 ◽

2014 ◽

Vol 585 ◽

pp. 529-534 ◽

Cited By ~ 8

Author(s):

H.L. Zhang ◽

Y.F. Han ◽

J. Wang ◽

Y.B. Dai ◽

B.D. Sun

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Electronic Properties ◽

Ab Initio Molecular Dynamics ◽

Master Alloys ◽

Structural and electronic properties of V, Nb and Ta nanoclusters by tight-binding molecular dynamics simulations

Surface Science ◽

10.1016/j.susc.2007.04.079 ◽

2007 ◽

Vol 601 (18) ◽

pp. 3937-3942 ◽

Cited By ~ 3

Author(s):

Ch.E. Lekka ◽

D.A. Papaconstantopoulos

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Electronic Properties ◽

Tight Binding ◽

Dynamics Simulations

Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals

Chemical Physics Letters ◽

10.1016/j.cplett.2014.04.037 ◽

2014 ◽

Vol 604 ◽

pp. 89-96 ◽

Cited By ~ 58

Author(s):

Alex P. Gaiduk ◽

Cui Zhang ◽

François Gygi ◽

Giulia Galli

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Electronic Properties ◽

Ab Initio Molecular Dynamics ◽

Density Functionals ◽

Dynamics Simulations

Structural and Electronic Properties of Helical TiS2 Nanotubes Studied with Objective Molecular Dynamics

The Journal of Physical Chemistry C ◽

10.1021/jp200399p ◽

2011 ◽

Vol 115 (14) ◽

pp. 6392-6396 ◽

Cited By ~ 21

Author(s):

David Teich ◽

Tommy Lorenz ◽

Jan-Ole Joswig ◽

Gotthard Seifert ◽

Dong-Bo Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Electronic Properties ◽

Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car–Parrinello molecular dynamics

Journal of Materials Chemistry ◽

10.1039/b517362k ◽

2006 ◽

Vol 16 (20) ◽

pp. 1950-1955 ◽

Cited By ~ 45

Author(s):

Antonio Tilocca ◽

Nora H. de Leeuw

Keyword(s):

Molecular Dynamics ◽

Electronic Properties ◽

Soda Lime ◽

Silicate Glasses ◽