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JCTC Papers
New papers in J. Chem. Theory Comput. (not affiliated with ACS)
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JCTC Papers 11h
[ASAP] Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations
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JCTC Papers 11h
[ASAP] Correction to “Free Energy Calculations Based on Coupling Proximal Distribution Functions and Thermodynamic Cycles”
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JCTC Papers 15h
[ASAP] An Orbital Invariant Similarity Constrained Coupled Cluster Model
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JCTC Papers Sep 18
[ASAP] Role of Fine Structural Dynamics in Recognition of Histone H3 by HP1?(CSD) Dimer and Ability of Force Fields to Describe Their Interaction Network
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JCTC Papers Sep 17
[ASAP] Docking Flexible Cyclic Peptides with
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JCTC Papers Sep 17
[ASAP] Insights into Membrane Protein–Lipid Interactions from Free Energy Calculations
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JCTC Papers Sep 17
[ASAP] Development of a Robust Indirect Approach for MM ? QM Free Energy Calculations That Combines Force-Matched Reference Potential and Bennett’s Acceptance Ratio Methods
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JCTC Papers Sep 13
[ASAP] Extension of the Launay Quantum Reactive Scattering Code and Direct Computation of Time Delays
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JCTC Papers Sep 12
[ASAP] pH-Dependent Protonation of the Phl p 6 Pollen Allergen Studied by NMR and cpH-aMD
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JCTC Papers Sep 12
[ASAP] Low-Cost Molecular Excited States from a State-Averaged Resonating Hartree–Fock Approach
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JCTC Papers Sep 11
[ASAP] Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods
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JCTC Papers Sep 11
[ASAP] Development and Implementation of Excited-State Gradients for Local Hybrid Functionals
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JCTC Papers Sep 11
[ASAP] What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds
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JCTC Papers Sep 11
[ASAP] Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural Networks
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JCTC Papers Sep 10
[ASAP] Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics Simulations
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JCTC Papers Sep 10
[ASAP] A Linear-Scaling Method for Noncovalent Interactions: An Efficient Combination of Absolutely Localized Molecular Orbitals and a Local Random Phase Approximation Approach
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JCTC Papers Sep 10
[ASAP] AIRBED: A Simplified Density Functional Theory Model for Physisorption on Surfaces
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JCTC Papers Sep 10
[ASAP] Electron Localization Function in Excited States: The Case of the Ultrafast Proton Transfer of the Salicylidene Methylamine
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JCTC Papers Sep 10
[ASAP] Estimating Systematic Error and Uncertainty in Thermochemistry. I. Atomization Energies of Hydrocarbons in the ATOMIC(hc) Protocol
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JCTC Papers Sep 10
[ASAP] Accuracy of Spin-Component-Scaled CC2 Excitation Energies and Potential Energy Surfaces
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