21. A Computational Predictive Approach for Controlling the Morphology of Functional Molecular Aggregates on Substrates. Issue 12 (4th October 2019) Authors: Lorenzoni, Andrea; Muccini, Michele; Mercuri, Francesco Journal: Advanced theory and simulations Issue: Volume 2:Issue 12(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
22. A Covalent‐Like Feature of Intermolecular Hydrogen Bonding in Energetic Molecules 3, 6‐Dihydrazino‐s‐tetrazine (DHT). Issue 9 (8th August 2021) Authors: Wang, Rui; Wang, Jia; Zhu, Yu; Yu, Famin; Yang, Yanqiang; Wang, Zhigang Journal: Advanced theory and simulations Issue: Volume 4:Issue 9(2021) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
23. A Data‐Driven Accelerated Sampling Method for Searching Functional States of Proteins. Issue 4 (4th January 2019) Authors: Zhu, Qiang; Yuan, Yigao; Ma, Jing; Dong, Hao Journal: Advanced theory and simulations Issue: Volume 2:Issue 4(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
24. A Decreasing Scaling Transition Scheme from Adam to SGD. Issue 7 (27th April 2022) Authors: Zeng, Kun; Liu, Jinlan; Jiang, Zhixia; Xu, Dongpo Journal: Advanced theory and simulations Issue: Volume 5:Issue 7(2022) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
25. A Deep Learning Approach to Identify Local Structures in Atomic‐Resolution Transmission Electron Microscopy Images. Issue 8 (3rd July 2018) Authors: Madsen, Jacob; Liu, Pei; Kling, Jens; Wagner, Jakob Birkedal; Hansen, Thomas Willum; Winther, Ole; Schiøtz, Jakob Journal: Advanced theory and simulations Issue: Volume 1:Issue 8(2018) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
26. A Deep‐Learning Approach to the Dynamics of Landau–Zenner Transitions. Issue 7 (7th May 2021) Authors: Gao, Linliang; Sun, Kewei; Zheng, Huiru; Zhao, Yang Journal: Advanced theory and simulations Issue: Volume 4:Issue 7(2021) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
27. A Density Functional Prediction of the Geometries, Stabilities, and Electronic Properties of Nanosize Cage‐Like (InN)2n (n = 6–27, 45, 54) Semiconductor Materials. Issue 5 (30th March 2018) Authors: Zhao, Run‐Ning; Han, Ju‐Guang; Duan, Yuhua Journal: Advanced theory and simulations Issue: Volume 1:Issue 5(2018) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
28. A First‐Principles Study on ABBr3 (A = Cs, Rb, K, Na; B = Ge, Sn) Halide Perovskites for Photovoltaic Applications. Issue 12 (8th September 2022) Authors: Saikia, Dibyajyoti; Alam, Mahfooz; Bera, Jayanta; Betal, Atanu; Gandi, Appala Naidu; Sahu, Satyajit Journal: Advanced theory and simulations Issue: Volume 5:Issue 12(2022) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
29. A First‐Principles‐Based Sub‐Lattice Formalism for Predicting Off‐Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria. Issue 9 (17th August 2020) Authors: Sai Gautam, Gopalakrishnan; Stechel, Ellen B.; Carter, Emily A. Journal: Advanced theory and simulations Issue: Volume 3:Issue 9(2020) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
30. A Genetic Algorithm Approach to Design Principles for Organic Photovoltaic Materials. Issue 8 (15th July 2020) Authors: de Sousa, Leonardo Evaristo; da Silva Filho, Demétrio Antônio; de Silva, Piotr; Ribeiro, Luciano; de Oliveira Neto, Pedro Henrique Journal: Advanced theory and simulations Issue: Volume 3:Issue 8(2020) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗