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[ASAP] Selecting Features for Markov Modeling: A Case Study on HP35 ift.tt/OCl5Y8E

[ASAP] AlphaFold2-RAVE: From Sequence to Boltzmann Ranking ift.tt/PyoZ9bN

[ASAP] Practical Post-Kohn–Sham Methods for Time-Reversal Symmetry Breaking References ift.tt/1wkpCd8

[ASAP] New Methodology to Produce Sets of Valence Bond Structures with Enhanced Chemical Insights ift.tt/v0NZXTn

[ASAP] Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra ift.tt/HY8oLCV

[ASAP] Understanding Virus Structure and Dynamics through Molecular Simulations ift.tt/sirqUCM

[ASAP] Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning ift.tt/oNQlGDf

[ASAP] Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization ift.tt/UdwnsRD

[ASAP] Machine Learning Predictions of Simulated Self-Diffusion Coefficients for Bulk and Confined Pure Liquids ift.tt/P3AzXvn

[ASAP] Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics ift.tt/6GOuWMg

[ASAP] Alchemical Free Energy and Hamiltonian Replica Exchange Molecular Dynamics to Compute Hydrofluorocarbon Isotherms in Imidazolium-Based Ionic Liquids ift.tt/iaobzYq

[ASAP] Improving Speed and Affordability without Compromising Accuracy: Standard Binding Free-Energy Calculations Using an Enhanced Sampling Algorithm, Multiple-Time Stepping, and Hydrogen Mass Repartitioning ift.tt/bSER3ox

[ASAP] Parameterization of the miniPEG-Modified γPNA Backbone: Toward Induced γPNA Duplex Dissociation ift.tt/oeVG1Fa

[ASAP] Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules ift.tt/hiNyrcD

[ASAP] Accurate Ionization Potentials, Electron Affinities, and Band Gaps from the ωLH22t Range-Separated Local Hybrid Functional: No Tuning Required ift.tt/IipwSqc

[ASAP] Linearized Pair-Density Functional Theory ift.tt/8iWzCHh

[ASAP] Constructing Diabatic Potential Energy Matrices with Neural Networks Based on Adiabatic Energies and Physical Considerations: Toward Quantum Dynamic Accuracy ift.tt/gwqZKjQ

[ASAP] The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry ift.tt/dYfvXe9

[ASAP] Interface Adsorption versus Bulk Micellization of Surfactants: Insights from Molecular Simulations ift.tt/dMKTf5g

[ASAP] Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug Design ift.tt/ckpFOer