CompChemNews

[JCTC] [ASAP] Symmetry-Breaking Manipulated Channel Ergodicity in Intramolecular Singlet Fission Uncovered Statistically by Molecular Dynamics Samplings dlvr.it/Sr5WR9

[JCTC] [ASAP] Atomic Cluster Expansion for Quantum-Accurate Large-Scale Simulations of Carbon dlvr.it/Sr5FBl

[JCTC] [ASAP] Ultrafast Electronic Coupling Estimators: Neural Networks versus Physics-Based Approaches dlvr.it/Sr4tCb

[JCTC] [ASAP] Strategies to Calculate Fukui Functions and Applications to Radicals with SOMO–HOMO Inversion dlvr.it/Sr4QFX

[JCTC] [ASAP] Binding-and-Folding Recognition of an Intrinsically Disordered Protein Using Online Learning Molecular Dynamics dlvr.it/Sr3V0n

[JCTC] [ASAP] Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations dlvr.it/Sr2tCw

[JCTC] [ASAP] Correction to “A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations” dlvr.it/Sr2fKG

[JCTC] [ASAP] Self-Consistent Chemical Pressure Analysis: Resolving Atomic Packing Effects through the Iterative Partitioning of Space and Energy dlvr.it/Sr2NBg

[JCTC] [ASAP] Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces dlvr.it/Sr21tf

[JCTC] [ASAP] Assessing the Current State of Amber Force Field Modifications for DNA2023 Edition dlvr.it/Sr1Zxx

[JCTC] [ASAP] Chemical Bonding in Large Systems Using Projected Population Analysis from Real-Space Density Functional Theory Calculations dlvr.it/Sr00DP

[JCTC] [ASAP] Approaching Coupled Cluster Accuracy with Density Functional Theory Using the Generalized Connectivity-Based Hierarchy dlvr.it/SqzmdR

[JCTC] [ASAP] High-Throughput Screening and Prediction of High Modulus of Resilience Polymers Using Explainable Machine Learning dlvr.it/SqzVgG

[JCTC] [ASAP] MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations dlvr.it/Sqz80c

[JCTC] [ASAP] Clustering Heterogeneous Conformational Ensembles of Intrinsically Disordered Proteins with t‑Distributed Stochastic Neighbor Embedding dlvr.it/Sqyjgy

[JCTC] [ASAP] Unveiling the Excited State Dynamics of Indole in Solution dlvr.it/Sqr9w6

[JCTC] [ASAP] Performance of the r2SCAN Functional in Transition Metal Oxides dlvr.it/Sqr0r4

[JCTC] [ASAP] Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics dlvr.it/SqqnPB

[JCTC] [ASAP] Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry dlvr.it/SqpfHV

[JCTC] [ASAP] Reactive Martini: Chemical Reactions in Coarse-Grained Molecular Dynamics Simulations dlvr.it/SqpNzQ