The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, +105

Journal of Chemical Theory and Computation

Combining electronic and structural features in machine learning models to predict organic solar cells properties

Daniele Padula, Jack D. Simpson, Alessandro Troisi

Materials Horizons

EngineeringMachine LearningEnergy ConversionOrganic Solar CellMachine Learning Tool +19

Singlet fission molecules among known compounds: finding a few needles in a haystack

Daniele Padula, Ömer H. Omar, Tahereh Nematiaram, +1

Energy & Environmental Science

EngineeringKnown CompoundsKnown Molecular MaterialsNatural SciencesOrganic Solar Cell +13

Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells

Alina Kuzmich, Daniele Padula, Haibo Ma, +1

Energy & Environmental Science

EngineeringOrganic ElectronicsEnergy ConversionEnergy EfficiencyOrganic Solar Cell +14

Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

Samuele Giannini, Wei-Tao Peng, Lorenzo Cupellini, +3

Nature Communications

Concurrent Optimization of Organic Donor–Acceptor Pairs through Machine Learning

Daniele Padula, Alessandro Troisi

Advanced Energy Materials

EngineeringMachine LearningConcurrent OptimizationEnergy EfficiencyEnergy Conversion +21

Diversonol and Blennolide Derivatives from the Endophytic Fungus <i>Microdiplodia</i> sp.: Absolute Configuration of Diversonol

Imran Nafees Siddiqui, Aqib Zahoor, Hidayat Hussain, +11

Journal of Natural Products

BiologyFungal DiversityNew CompoundsAbsolute ConfigurationAntifungal Agent +10

On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It

Tahereh Nematiaram, Daniele Padula, Alessandro Landi, +1

Advanced Functional Materials

Categoryquantum ElectronicsEngineeringNanocomputingChemistryCharge Transport +17

Identification of Unknown Inverted Singlet–Triplet Cores by High-Throughput Virtual Screening

Ömer H. Omar, Xiaoyu Xie, Alessandro Troisi, +1

Journal of the American Chemical Society

EngineeringHigh-throughput Virtual ScreeningMolecular BiologyComputer ArchitectureComputational Chemistry +14

Synthesis, X-ray, and Spectroscopic Study of Dissymmetric Tetrahedral Zinc(II) Complexes from Chiral Schiff Base Naphthaldiminate Ligands with Apparent Exception to the ECD Exciton Chirality

Mohammed Enamullah, Gamall Makhloufi, Rifat Ahmed, +6

Inorganic Chemistry

Inorganic ChemistryChemical EngineeringEngineeringBiochemistryNatural Sciences +12