Journal of Chemical Theory and Computation
ISSN: 1549-9618
    
eISSN: 1549-9626
Publisher: American Chemical Society
  
Publications (42)
  
    
        
    
        
    
    
    
        
            
                
  
  Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure (2025)
  Schmerwitz YL, Thirion L, Levi G, Jónsson EÖ, Bilous P, Jónsson H, Hansmann P
  Journal article
            
                
  
  Improving Exchange-Correlation Potentials of Standard Density Functionals with the Optimized-Effective-Potential Method for Higher Accuracy of Excitation Energies (2025)
  Trushin E, Görling A
  Journal article
            
                
  
  Hybrid RPA:DFT Approach for Adsorption on Transition Metal Surfaces: Methane and Ethane on Platinum (111) (2024)
  Sheldon C, Paier J, Usvyat D, Sauer J
  Journal article
            
                
  
  Basis Set Requirements of σ-Functionals for Gaussian- and Slater-Type Basis Functions and Comparison with Range-Separated Hybrid and Double Hybrid Functionals (2024)
  Fauser S, Förster A, Redeker L, Neiß C, Erhard J, Trushin E, Görling A
  Journal article
            
                
  
  Accurate NMR Shieldings with σ-Functionals (2024)
  Fauser S, Drontschenko V, Ochsenfeld C, Görling A
  Journal article
            
                
  
  Speeding-up Hybrid Functional-Based Ab Initio Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat (2023)
  Kar R, Mandal S, Thakkur V, Meyer B, Nair NN
  Journal article
            
                
  
  Caracal: A Versatile Ring Polymer Molecular Dynamics Simulation Package (2023)
  Steffen J
  Journal article
            
                
  
  Lipid Bicelles in the Study of Biomembrane Characteristics (2023)
  Pöhnl M, Kluge C, Böckmann R
  Journal article
            
                
  
  Benchmark of GW Methods for Core-Level Binding Energies (2022)
  Li J, Jin Y, Rinke P, Yang W, Golze D
  Journal article
            
                
  
  Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies (2022)
  Yang W, Li J, Golze D
  Journal article