CompChemNews

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[JCTC] [ASAP] Symmetry-Breaking Manipulated Channel Ergodicity in Intramolecular Singlet Fission Uncovered Statistically by Molecular Dynamics Samplings https://t.co/FK0YDs9m8S

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[JCTC] [ASAP] Atomic Cluster Expansion for Quantum-Accurate Large-Scale Simulations of Carbon https://t.co/QvaLjYbrvR

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[JCTC] [ASAP] Ultrafast Electronic Coupling Estimators: Neural Networks versus Physics-Based Approaches https://t.co/zTCVtTBppG

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[JCTC] [ASAP] Strategies to Calculate Fukui Functions and Applications to Radicals with SOMO–HOMO Inversion https://t.co/Emvt8n0ZWV

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[JCTC] [ASAP] Binding-and-Folding Recognition of an Intrinsically Disordered Protein Using Online Learning Molecular Dynamics https://t.co/KAPSJGOes5

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[JCTC] [ASAP] Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations https://t.co/BAElJaP3DB

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[JCTC] [ASAP] Correction to “A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations” https://t.co/dG2kvo8FUq

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[JCTC] [ASAP] Self-Consistent Chemical Pressure Analysis: Resolving Atomic Packing Effects through the Iterative Partitioning of Space and Energy https://t.co/4uHDlewY81

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[JCTC] [ASAP] Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces https://t.co/oPypVYFoZn

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[JCTC] [ASAP] Assessing the Current State of Amber Force Field Modifications for DNA2023 Edition https://t.co/BYeZJ2w2cm

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[JCTC] [ASAP] Chemical Bonding in Large Systems Using Projected Population Analysis from Real-Space Density Functional Theory Calculations https://t.co/5whBBNK2bx

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[JCTC] [ASAP] Approaching Coupled Cluster Accuracy with Density Functional Theory Using the Generalized Connectivity-Based Hierarchy https://t.co/q5awJuWi6O

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[JCTC] [ASAP] High-Throughput Screening and Prediction of High Modulus of Resilience Polymers Using Explainable Machine Learning https://t.co/Ouft9MgBz2

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[JCTC] [ASAP] MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations https://t.co/ayWTQgzIM4

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[JCTC] [ASAP] Clustering Heterogeneous Conformational Ensembles of Intrinsically Disordered Proteins with t‑Distributed Stochastic Neighbor Embedding https://t.co/sP4eVOuRH8

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[JCTC] [ASAP] Unveiling the Excited State Dynamics of Indole in Solution https://t.co/OoJ5nk529R

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[JCTC] [ASAP] Performance of the r2SCAN Functional in Transition Metal Oxides https://t.co/hwOIGoGkJh

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[JCTC] [ASAP] Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics https://t.co/ughUs8nBL9

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[JCTC] [ASAP] Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry https://t.co/frCgfYgxuq

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[JCTC] [ASAP] Reactive Martini: Chemical Reactions in Coarse-Grained Molecular Dynamics Simulations https://t.co/xElaNltDnA