Papers citing Deep dive into machine learning density functional theory for materials science and chemistry
Electronic structure simulations in the cloud computing environment
The Journal of Chemical Physics · 2024-10-21
Eric J. Bylaska, Ajay Panyala, Nicholas P. Bauman, Bo Peng, Himadri Pathak, Daniel Mejı́a-Rodrı́guez, Niranjan Govind, David B. Williams‐Young, Edoardo Aprà, Abhishek Bagusetty, Erdal Mutlu, Koblar Alan Jackson, Tunna Baruah, Yoh Yamamoto, Mark R. Pederson, Kushantha P. K. Withanage, Jesus Nain Pedroza-Montero, Jenna A. Bilbrey, Sutanay Choudhury, Jesun Firoz, Kristina M. Herman, Sotiris S. Xantheas, Paul Rigor, Fernando D. Vila, John J. Rehr, Mimi Fung, Adam Grofe, Conrad S.N. Johnston, Nathan Baker, Ken Kaneko, Hongbin Liu, Karol Kowalski
Read original paper ↗ ·Toward first principles-based simulations of dense hydrogen
Physics of Plasmas · 2024-11-01
M. Bönitz, Jan Vorberger, Mandy Bethkenhagen, Maximilian Böhme, David M. Ceperley, Alexey V. Filinov, Thomas Gawne, Frank R. Graziani, G. Gregori, Paul Hamann, Stephanie B. Hansen, Markus Holzmann, S. X. Hu, Hanno Kählert, Valentin V. Karasiev, Uwe Kleinschmidt, Linda Kordts, Christopher Makait, Burkhard Militzer, Zhandos A. Moldabekov, Carlo Pierleoni, Martin Preising, Kushal Ramakrishna, R. Redmer, Sebastian Schwalbe, Pontus Svensson, Tobias Dornheim
Read original paper ↗ ·A Systematic Review of Adversarial Machine Learning and Deep Learning Applications
Al-Iraqia Journal of Scientific Engineering Research · 2024-12-01
Tabarak Ali Abdalkareem, Khamis A. Zidan, A. S. Albahri
Read original paper ↗ ·A Database of Experiments for the Development of Sulfide-Type Solid Electrolytes
Denki Kagaku · 2024-12-04
Satoshi Hori, Takeo Nakamura
Read original paper ↗ ·Dynamical Disorder in the Mesophase Ferroelectric HdabcoClO4: A Machine-Learned Force Field Study
The Journal of Physical Chemistry C · 2024-12-18
Elin Dypvik Sødahl, Jesús Carrete, Georg K. H. Madsen, Kristian Berland
Read original paper ↗ ·On machine learnability of local contributions to interatomic potentials from density functional theory calculations
Scientific Reports · 2024-12-28
Mahboobeh Babaei, Ali Sadeghi
Read original paper ↗ ·Machine learning approach for predicting optical and photothermal properties of gold nanoparticle/polymer hybrid films: Effect of synthetic data
Nano Research · 2024-12-30
Yi Je Cho, Harrison Chaney, Kathy Lu
Read original paper ↗ ·Revisiting Optical Properties of BaLiX3(X = Cl, Br, I) Using First-Principles Calculations with Full-Potential DFT Code WIEN2k
Springer proceedings in physics · 2025-01-01
Jasveer Singh, Amarjeet Singh, Naincy Pandit, Anusha Dubey, Ajay Singh Verma
Read original paper ↗ ·Phenylalanine and Tyrosine Interactions with the WSe2 Nanosheet: A Comparative Analysis Based on DFT Calculation and Experimental Confirmation
The Journal of Physical Chemistry C · 2025-01-13
Aditya Tiwari, Harshal V. Barkale, Naga Harshini, Srilasya Chennareddy, Nilanjan Dey, Sayan Kanungo
Read original paper ↗ ·Advanced theoretical modeling methodologies for electrocatalyst design in sustainable energy conversion
Applied Physics Reviews · 2025-02-06
Tianyi Wang, Qilong Wu, Yun Han, Zhongyuan Guo, Jun Chen, Chuangwei Liu
Read original paper ↗ ·Lone Pair and Unique N‐Bridging of Novel Titanium Nitridophosphate
Advanced Science · 2025-02-11
Peter Ufondu, Sakshi Sakshi, Teak D. Boyko, Monika M. Pointner, Wolfgang Schnick, A. Moewes
Read original paper ↗ ·Topological Hall Effect of Skyrmions from first Principles
Physical Review X · 2025-03-11
Hsiao‐Yi Chen, Takuya Nomoto, Max Hirschberger, Ryotaro Arita
Read original paper ↗ ·Regressing the self-consistent Hamiltonian and density from the non-self-consistent Hamiltonian
Research Square · 2025-04-22
Simon Ullrich Richter, Thomas D. Kühne
Read original paper ↗ ·PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals
Scientific Data · 2025-04-23
Siyu Gao, Xingyu Liu, Yiqun Luo, Xiaopeng Wang, Kaiji Zhao, Vincent Chang, Bohdan Schatschneider, Noa Marom
Read original paper ↗ ·Applications of density functional theory and machine learning in nanomaterials: A review
Next Materials · 2025-04-28
Nangamso Nathaniel Nyangiwe
Read original paper ↗ ·Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations
Computer Physics Communications · 2025-05-09
Attila Cangi, Lenz Fiedler, Bartosz Brzoza, Karan Shah, Timothy J. Callow, Daniel Kotik, Steve Schmerler, Matthew C. Barry, James Goff, Andrew Rohskopf, Dayton J. Vogel, Normand A. Modine, Aidan P. Thompson, Sivasankaran Rajamanickam
Read original paper ↗ ·Machine Learning in nanoarchitectonics
Advances in Colloid and Interface Science · 2025-05-13
Bogdan V. Parakhonskiy, Junnan Song, André G. Skirtach
Read original paper ↗ ·Recent advances in silver oxide-based superconductors: characterization, challenges and theoretical progress
Journal of the Korean Ceramic Society · 2025-05-14
Tulus Na Duma, Syahrul Humaidi, Agung Imaduddin, Mohd Mustafa Awang Kechik, Miryala Muralidhar
Read original paper ↗ ·Predicting Optical Bandgaps in C60 and Functionalized Derivatives from Limited Data for Renewable Energy Applications
IEEE International Conference on Compatibility, Power Electronics and Power Engineering · 2025-05-20
Mehmet Tunçel, Hasan Kurban, Erchin Serpedin, Mustafa Kurban
Read original paper ↗ ·Historical Data Mining Deep Dive into Machine Learning-Aided 2D Materials Research in Electrochemical Applications
ACS Materials Au · 2025-06-23
Krittapong Deshsorn, Panwad Chavalekvirat, Somrudee Deepaisarn, Ho-Chiao Chuang, Pawin Iamprasertkun
Read original paper ↗ ·Transforming Computational Nanotechnology: Accelerating Material Discovery, Design, and Property Prediction through Soft Computing Techniques
ACS Applied Electronic Materials · 2025-06-26
Hirendra Das, Mridusmita Sharma
Read original paper ↗ ·Graph neural networks to predict atomic transition charges and exciton couplings in organic semiconductors
The Journal of Chemical Physics · 2025-07-10
Geoffrey R. Weal, Maryam Nurhuda, Justin M. Hodgkiss, Paul Hume, Daniel M. Packwood
Read original paper ↗ ·Density-functional Green function theory: dynamical exchange-correlation field in lieu of self-energy
Journal of Physics Condensed Matter · 2025-07-15
F. Aryasetiawan
Read original paper ↗ ·Artificial intelligence for science in quantum, atomistic, and continuum systems
Foundations and Trends® in Machine Learning · 2025-07-21
Xuan Zhang, Limei Wang, Jacob Helwig, Youzhi Luo, Cong Fu, Yaochen Xie, Meng Liu, Yuchao Lin, Xu Zhao, Keqiang Yan, Keir Adams, Maurice Weiler, Xiner Li, Tianfan Fu, Yucheng Wang, Alex Strasser, Haiyang Yu, YuQing Xie, Xiang Fu, Shenglong Xu, Yi Liu, Yuanqi Du, Alexandra Saxton, Hongyi Ling, Hannah Lawrence, Hannes Stärk, Shurui Gui, Carl Edwards, Nicholas Gao, Adriana Ladera, Tailin Wu, E. Hofgard, Aria Mansouri Tehrani, Rui Wang, Ameya Daigavane, Montgomery Bohde, Jerry Kurtin, Qian Huang, Tuong Phung, Minkai Xu, Chaitanya K. Joshi, Simon V. Mathis, Kamyar Azizzadenesheli, Ada Fang, Alán Aspuru‐Guzik, Erik J. Bekkers, Michael M. Bronstein, Marinka Žitnik, Animashree Anandkumar, Stefano Ermon, Píetro Lió, Rose Yu, Stephan Günnemann, Jure Leskovec, Heng Ji, Jimeng Sun, Regina Barzilay, Tommi Jaakkola, Connor W. Coley, Xiaoning Qian, Xiaofeng Qian, Tess Smidt, Shuiwang Ji
Read original paper ↗ ·Electronic structures of crystalline and amorphous GeSe and GeSbTe compounds using machine learning empirical pseudopotentials
APL Machine Learning · 2025-07-29
Sungmo Kang, Rokyeon Kim, Seungwu Han, Young‐Woo Son
Read original paper ↗ ·AI-Driven Computational Materials Science for Advanced Energy Materials Development
IEEE International Conference on Artificial Intelligence in Engineering and Technology (IICAIET) · 2025-08-26
Paula Marielle Ababao, Ian B. Benitez
Read original paper ↗ ·Review of Artificial Intelligence Applications in Performance Prediction of Advanced Energy Materials
IEEE International Conference on Artificial Intelligence in Engineering and Technology (IICAIET) · 2025-08-26
Paula Marielle Ababao, Ian B. Benitez
Read original paper ↗ ·Deep learning for simulating the evolution of condensed matter systems at the continuum scale: methods and applications
Journal of Physics Condensed Matter · 2025-09-19
Daniele Lanzoni, Francesco Montalenti, Roberto Bergamaschini
Read original paper ↗ ·Self-learning quantum Monte Carlo: Application to the classical Holstein spin-fermion model
Physical review. B./Physical review. B · 2025-09-19
Shaozhi Li
Read original paper ↗ ·Transformer-based prediction of dispersion relation and transmittance in phononic crystals
International Journal of Mechanical Sciences · 2025-09-24
Donghyu Lee, Taehun Kim, Ju Hwan Han, S.-H. Kim, Byeng Dong Youn, Soo-Ho Jo
Read original paper ↗ ·Atomistic Modeling of Valence Change Memory Devices: What Can We Learn from Simulations?
Advanced Electronic Materials · 2025-10-28
Marko Mladenović, Mathieu Luisier
Read original paper ↗ ·A Computational Renaissance in High-Energy Density Materials (HEDMs) Research
Chemical Reviews · 2025-11-03
Haixiang Gao, Jane S. Murray, Jean’ne M. Shreeve
Read original paper ↗ ·Electronic structure calculation methods for surface catalysis
Chinese Science Bulletin (Chinese Version) · 2025-11-04
Chang Yin, Zhenyu Li, Jinlong Yang
Read original paper ↗ ·Real-space machine learning of correlation density functionals
Nature Communications · 2025-12-01
Elias Polak, Heng Zhao, Stefan Vuckovic
Read original paper ↗ ·Scalable machine learning model for energy decomposition analysis in aqueous systems
The Journal of Chemical Physics · 2025-12-04
Hossein Tahmasbi, Michael Beerbaum, Bartosz Brzoza, Attila Cangi, Thomas D. Kühne
Read original paper ↗ ·Electronic origin and interfacial stability of the newly identified Al5Sc2Si phase in Sc micro-alloyed Al–Mg–Si–Cu alloys: A first-principles and experimental study
Journal of Materials Research and Technology · 2025-12-20
Bo An, Zhongwei Chen, Xiang-Rong Chen, Haolan Zhang, Zhidan Sun, Guoyang Jia, Liyi Kong, Adeel Ahmad, Zhenyu Pei, Zejin Wang, Yi Zeng, Huming Niu, Wanming Jiang
Read original paper ↗ ·An FFT-oriented performance analysis and optimization of Quantum ESPRESSO on top-tier EuroHPC systems
Procedia Computer Science · 2026-01-01
Fabrizio Ferrari Ruffino, Francesco Andreucci, Pietro Delugas, Angela Acocella, Giacomo Rossi, Fabio Affinito, Ivan Carnimeo, Ivan Girotto, Sergio Orlandini, Laura Bellentani
Read original paper ↗ ·From first principles to machine learning: accelerating the design and discovery of hybrid organic–inorganic perovskites
Digital Discovery · 2026-01-01
Yu Lim Kim, Tianle Yue, Ying Li
Read original paper ↗ ·Informatics for thermodynamics: Stability to synthesizability
Elsevier eBooks · 2026-01-01
Krishna Rajan
Read original paper ↗ ·Machine learning-driven high-throughput screening of electrocatalysts and electrolytes for electrochemical surfaces and interfaces
Chemical Communications · 2026-01-01
Shun Zou, Lipan Luo, Guanyu Wang, Haochen Shen, Haoyun Bai, Guobin Wen, Bohua Ren, Shuangyin Wang
Read original paper ↗ ·Recent advances in carbon-based materials for supercapacitors: synthesis, electrochemical properties, and impact of machine learning
Journal of Materials Chemistry A · 2026-01-01
Anik Sahoo, Sumanta Sahoo, Rajesh Kumar
Read original paper ↗ ·The CP2K Program Package Made Simple
The Journal of Physical Chemistry B · 2026-01-15
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, Dorothea Golze, Anna-Sophia Hehn, Maximilian Graml, Štěpán Marek, Beliz Sertcan Gökmen, Christoph Schran, Harald Forbert, Rustam Z. Khaliullin, Anton Kozhevnikov, Mathieu Taillefumier, Rocco Meli, Vladimir V. Rybkin, Martin Brehm, Robert Schade, Ole Schütt, Johann Valentin Pototschnig, Hossein Mirhosseini, Andreas Knüpfer, Dominik Marx, Matthias Krack, Jürg Hutter, Thomas D. Kühne
Read original paper ↗ ·AI-powered open-source infrastructure for accelerating materials discovery and advanced manufacturing
Communications Materials · 2026-02-17
Mariangeles Salas, Anand Singh, Carlos Pignataro, Lokendra Pal
Read original paper ↗ ·Beyond Algorithms
IGI Global eBooks · 2026-02-20
Mona O. Albalawi
Read original paper ↗ ·Quantum Science Beyond the Hype: Facts, Myths, and Realistic Progress in Physics, Chemistry, and Computing
International Journal of Computational and Theoretical Chemistry · 2026-02-25
Ravuri Krishna
Read original paper ↗ ·Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules
Chemical Reviews · 2026-03-01
Masato Sumita, Shoichi Ishida, Kazuki Yoshizoe, Ryo Tamura, Kei Terayama, Koji Tsuda
Read original paper ↗ ·Synthesis, antimicrobial activity, and DFT study of 5-benzoyl-2-(2,5-dimethylphenyl)-4-hydroxy-6-phenylpyridazin-3(2 H )-one
Spectroscopy Letters · 2026-03-18
Khalil Sahra, Adnan Çetin
Read original paper ↗ ·Machine learning for functional materials: insights from compositional, electronic, and dynamic processes
AAPPS bulletin · 2026-04-01
Zheng Pan, Lyujie Wei, Tianying Wang, Zirui Zhao, Haifeng Li, Rundong Zhao
Read original paper ↗ ·Machine learning time propagators for time-dependent density functional theory simulations
Machine Learning Science and Technology · 2026-05-05
Karan Shah, Attila Cangi
Read original paper ↗ ·Recent advances in electronic structure learning
Modelling and Simulation in Materials Science and Engineering · 2026-05-26
Tim Sandro Hindges, Wenhao He, Ju Li
Read original paper ↗ ·