141. BAR‐Based Multi‐Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscapes: Varying the QM Region. Issue 10 (8th September 2021) Authors: Sun, Zhaoxi; Liu, Zhirong Journal: Advanced theory and simulations Issue: Volume 4:Issue 10(2021) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
142. Bayesian Target‐Vector Optimization for Efficient Parameter Reconstruction. Issue 10 (24th August 2022) Authors: Plock, Matthias; Andrle, Kas; Burger, Sven; Schneider, Philipp‐Immanuel Journal: Advanced theory and simulations Issue: Volume 5:Issue 10(2022) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
143. Benchmark of Simplified Time‐Dependent Density Functional Theory for UV–Vis Spectral Properties of Porphyrinoids. Issue 1 (24th November 2019) Authors: Batra, Kamal; Zahn, Stefan; Heine, Thomas Journal: Advanced theory and simulations Issue: Volume 3:Issue 1(2020) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
144. Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts. Issue 4 (9th November 2018) Authors: Griego, Charles D.; Saravanan, Karthikeyan; Keith, John A. 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) ↗
145. Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations. Issue 1 (20th November 2021) Authors: Taherivardanjani, Shima; Elfgen, Roman; Reckien, Werner; Suarez, Estela; Perlt, Eva; Kirchner, Barbara Journal: Advanced theory and simulations Issue: Volume 5:Issue 1(2022) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
146. Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations. Issue 9 (24th June 2019) Authors: Dholabhai, Pratik P.; Uberuaga, Blas P. Journal: Advanced theory and simulations Issue: Volume 2:Issue 9(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
147. Beyond Tolerance Factor: Using Deep Learning for Prediction Formability of ABX3 Perovskite Structures. Issue 5 (2nd April 2021) Authors: Fedorovskiy, Alexander E.; Queloz, Valentin I. E.; Nazeeruddin, Mohammad Khaja Journal: Advanced theory and simulations Issue: Volume 4:Issue 5(2021) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
148. Bidimensional H‐Bond Network Promotes Structural Order and Electron Transport in BPyMPMs Molecular Semiconductor. Issue 3 (11th February 2021) Authors: De Nicola, Antonio; Correa, Andrea; Giunchi, Andrea; Muccioli, Luca; D'Avino, Gabriele; Kido, Junji; Milano, Giuseppe Journal: Advanced theory and simulations Issue: Volume 4:Issue 3(2021) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
149. Bilayer Tellurene: A Potential p‐Type Channel Material for Sub‐10 nm Transistors. Issue 2 (12th January 2021) Authors: Li, Qiuhui; Xu, Lin; Liu, Shiqi; Yang, Jie; Fang, Shibo; Li, Ying; Ma, Jiachen; Zhang, Zhiyong; Quhe, Ruge; Yang, Jinbo; Lu, Jing Journal: Advanced theory and simulations Issue: Volume 4:Issue 2(2021) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
150. Binder Jetting Additive Manufacturing: Spreading and Permeation of Multiple Micron Droplets in Porous Media. Issue 2 (15th December 2022) Authors: Hu, Ankai; Huang, Yanlu; Chen, Zhiyi; Yang, Yongqiang; Xu, Yuxin; Wang, Tianyu Journal: Advanced theory and simulations Issue: Volume 6:Issue 2(2023) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗