Papers citing High-throughput virtual screening for organic electronics: a comparative study of alternative strategies
The Enduring Relevance of Semiempirical Quantum Mechanics
The Journal of Physical Chemistry A · 2025
Jonathan E. Moussa
Read original paper ↗ ·Computation and machine learning for materials: Past, present, and future perspectives
MRS Bulletin · 2025
Sobin Alosious, Meng Jiang, Tengfei Luo
Read original paper ↗ ·Fluorescence-based sensors for environmental monitoring of small hazardous molecules: Recent trends and future prospects
Microchemical Journal · 2025
Abrar Hussain, Rana Wajid Ejaz, Syed Kumail Hussain Naqvi, Chandni Gull, Khurram Shahzad, Tahreem Gull, Shahzaib Akhter, Khaled Chawraba, Muhammad Arfan, Sang Hyun Park
Read original paper ↗ ·Data-Driven Recommendation of Optimal Tuning Scheme for Range-Separated Hybrid Functionals in Solution-Phase UV/Vis Absorption Energy Prediction
Journal of Chemical Theory and Computation · 2025
Fangning Ren, Pinyuan Li, Xu Chen, Lechen Dong, Fang Liu
Read original paper ↗ ·Electrons and Phonons in Pentacene: Coupling Patterns Reveal the Microscopic Origin of the Phonon Limited Mobility
The Journal of Physical Chemistry C · 2025
Luca Gnoli, Elisabetta Venuti, Tommaso Salzillo, Matteo Masino, Patrizio Graziosi
Read original paper ↗ ·A multireference excited state database for correlation-aware screening of organic semiconductors in excitonic energy-materials discovery
Journal of Materials Chemistry A · 2026
Malin Zollner, Tahereh Nematiaram
Read original paper ↗ ·Artificial intelligence in the discovery and design of molecular semiconductors: a systematic review
Digital Discovery · 2026
Malin Zollner, Yashar Moshfeghi, Tahereh Nematiaram
Read original paper ↗ ·Combining fingerprint-based deep neural networks with machine learning potentials for the study of eumelanin components
Physical Chemistry Chemical Physics · 2026
Daniel Bosch, Gopi Krishnan, Jun Wang, Lluı́s Blancafort
Read original paper ↗ ·Learning the limits: how data, diversity, and representation control machine-learning predictions of reorganisation energy
Journal of Materials Chemistry C · 2026
Malin Zollner, Yashar Moshfeghi, Tahereh Nematiaram
Read original paper ↗ ·Uncertainty guided inverse design of polymers
Digital Discovery · 2026
Ramindu de Silva, Wei Ge, Martina H. Stenzel, Yanan Fan, Scott A. Sisson
Read original paper ↗ ·Accurate Prediction of Excited-State Energies from Molecular Orbital Energies Based on Graph Neural Network with Transfer Learning
The Journal of Physical Chemistry Letters · 2026
Dongyi Xiao, Sheng-Rui Wang, Xiang-Yang Liu, Wei‐Hai Fang, Ganglong Cui
Read original paper ↗ ·Predicting S 1 TDDFT Energies from ZINDO Calculations Using Message-Passing ΔML with Electronically Informed Descriptors
Journal of Chemical Theory and Computation · 2026
Adam Coxson, Ömer H. Omar, Marcos del Cueto, Alessandro Troisi
Read original paper ↗ ·From Quantum Mechanics to Coarse-Grained Models: Bridging the Gap toward Polymer Rational Design
Journal of Chemical Theory and Computation · 2026
Abderrahmane Semmeq, Andoni Ugartemendia, Alessandro Mossa, Serena Coiai, Giorgia Brancolini, Giacomo Prampolini
Read original paper ↗ ·High-throughput virtual screening for organic electronics: From energy levels to advanced properties and physical insight
Chemical Physics Reviews · 2026
Xia Wu, Bengt E. Tegner, Alessandro Troisi
Read original paper ↗ ·Physics-informed transfer learning via frontier orbital pretraining for prediction of polymer electronic properties
The Journal of Chemical Physics · 2026
Peiran Meng, Jiaqing Song, Jiayi Feng, Tong Ning, Zhuo You, Chunyang Yu, Lidong Gong
Read original paper ↗ ·Closed-Loop Machine Learning in Materials Discovery: From Predict-Validate-Update Paradigms to Autonomous Ecosystems
Archives of Computational Methods in Engineering · 2026
Yunseok Kim, Sua Kim, Hwanyeol Park
Read original paper ↗ ·From Molecular Design to Device Performance: DFT and TD ‐ DFT Insights into Small‐Molecule Organic Solar Cells
International Journal of Quantum Chemistry · 2026
Sana ABBAS, Usman Ali, Ahlam El Ghazali, Fatima Baila, Abdessamad Tounsi
Read original paper ↗ ·Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers
Advanced Intelligent Systems · 2026
Cristiano Malica, Kostya S. Novoselov, Seong-Min Kim, Yousung Jung, Silvana Botti, Miguel A. L. Marques, Tigany Zarrouk, Miguel A. Caro, Sanggyu Chong, Michele Ceriotti, Mariví Fernández-Serra, Sara Navarro Rodriguez, Aakash Ashok Naik, Janine George, Ömer H. Omar, Victor Trinquet, Gian‐Marco Rignanese, A. Ustyuzhanin, Sònia Conesa-Boj, Juan Rojo, Minh Tuan Dau, Simon M.‐M. Dubois, Jean‐Christophe Charlier, José H. García, Romain Gautier, Rachid Laref, Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Camilla Coletti, Antonio Rossi, Jan-Lucas Uslu, Chiara Zanardi, Vincenzo Palermo, Wide Hogenhout, Natalia Konchakova, Peter Klein, Tejs Vegge, Stephan Roche
Read original paper ↗ ·