JCTC Papers
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jctc_papers
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New papers in J. Chem. Theory Comput. (not affiliated with ACS)

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JCTC Papers
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11h  
[ASAP] SelfConsistent DensityFunctional Embedding: A Novel Approach for DensityFunctional Approximations ift.tt/2Igmzxr


JCTC Papers
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11h  
[ASAP] Correction to “Free Energy Calculations Based on Coupling Proximal Distribution Functions and Thermodynamic Cycles” ift.tt/30w9HcJ


JCTC Papers
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15h  
[ASAP] An Orbital Invariant Similarity Constrained Coupled Cluster Model ift.tt/30zpVlB


JCTC Papers
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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 ift.tt/2NmOjoq


JCTC Papers
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Sep 17  
[ASAP] Docking Flexible Cyclic Peptides with ift.tt/301ICC5


JCTC Papers
@jctc_papers

Sep 17  
[ASAP] Insights into Membrane Protein–Lipid Interactions from Free Energy Calculations ift.tt/2QevKF3


JCTC Papers
@jctc_papers

Sep 17  
[ASAP] Development of a Robust Indirect Approach for MM ? QM Free Energy Calculations That Combines ForceMatched Reference Potential and Bennett’s Acceptance Ratio Methods ift.tt/2Nk1TZt


JCTC Papers
@jctc_papers

Sep 13  
[ASAP] Extension of the Launay Quantum Reactive Scattering Code and Direct Computation of Time Delays ift.tt/3000Kgw


JCTC Papers
@jctc_papers

Sep 12  
[ASAP] pHDependent Protonation of the Phl p 6 Pollen Allergen Studied by NMR and cpHaMD ift.tt/2AgEYpj


JCTC Papers
@jctc_papers

Sep 12  
[ASAP] LowCost Molecular Excited States from a StateAveraged Resonating Hartree–Fock Approach ift.tt/2NYvQxW


JCTC Papers
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Sep 11  
[ASAP] Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital CoupledCluster Methods ift.tt/2Q3Ksyt


JCTC Papers
@jctc_papers

Sep 11  
[ASAP] Development and Implementation of ExcitedState Gradients for Local Hybrid Functionals ift.tt/2LJDNUW


JCTC Papers
@jctc_papers

Sep 11  
[ASAP] What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using NearExact Quantum Chemical Values for 3d Transition Metal Binary Compounds ift.tt/2ZSewRq


JCTC Papers
@jctc_papers

Sep 11  
[ASAP] Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural Networks ift.tt/2LLKN3n


JCTC Papers
@jctc_papers

Sep 10  
[ASAP] Improving the Efficiency of LigandBinding Protein Design with Molecular Dynamics Simulations ift.tt/2Q4p3FA


JCTC Papers
@jctc_papers

Sep 10  
[ASAP] A LinearScaling Method for Noncovalent Interactions: An Efficient Combination of Absolutely Localized Molecular Orbitals and a Local Random Phase Approximation Approach ift.tt/2ZUdcOT


JCTC Papers
@jctc_papers

Sep 10  
[ASAP] AIRBED: A Simplified Density Functional Theory Model for Physisorption on Surfaces ift.tt/2Q6KCFi


JCTC Papers
@jctc_papers

Sep 10  
[ASAP] Electron Localization Function in Excited States: The Case of the Ultrafast Proton Transfer of the Salicylidene Methylamine ift.tt/30a6aAV


JCTC Papers
@jctc_papers

Sep 10  
[ASAP] Estimating Systematic Error and Uncertainty in Thermochemistry. I. Atomization Energies of Hydrocarbons in the ATOMIC(hc) Protocol ift.tt/2ZVDJdC


JCTC Papers
@jctc_papers

Sep 10  
[ASAP] Accuracy of SpinComponentScaled CC2 Excitation Energies and Potential Energy Surfaces ift.tt/30a678d

