Journal of Computational Chemistry
Journal Abbreviation:  J COMPUT CHEM 
ISSN: 0192-8651
    
eISSN: 1096-987X
Publisher: Wiley-Blackwell
  
Publications (34)
  
    
        
    
        
    
    
    
        
            
                
  
  The Effects of Conformational Sampling and QM Region Size in QM/MM Simulations: An Adaptive QM/MM Study With Model Systems (2025)
  Paz H, Beck S, Lee R, Ho J, Yu H
  Journal article
            
                
  
  Investigation of the complete encapsulation process of the noble gases by cryptophanes (2024)
  Ćoćić D, Yang L, Puchta R, Shi T, van Eldik R
  Journal article
            
                
  
  Investigation of water substitution at Ru-II complexes by conceptual density function theory approach (2022)
  Cocic D, Petrovic B, Puchta R, Chrzanowska M, Katafias A, van Eldik R
  Journal article
            
                
  
  Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals (2022)
  Mandal S, Kar R, Klöffel T, Meyer B, Nair NN
  Journal article
            
                
  
  Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes (2019)
  Mueller P, Karhan K, Krack M, Gerstmann U, Schmidt WG, Bauer M, Kühne TD
  Journal article
            
                
  
  Superhalogen and Superacid (2019)
  Kulsha AV, Sharapa D
  Journal article
            
                
  
  Nuclear quantum effects induce metallization of dense solid molecular hydrogen (2018)
  Azadi S, Singh R, Kühne TD
  Journal article
            
                
  
  Collision-free poisson motion planning in ultra high-dimensional molecular conformation spaces (2018)
  Fonseca R, Budday D, van den Bedem H
  Journal article
            
                
  
  Ab Initio energetics of SiO bond cleavage (2017)
  Huehn C, Erlebach A, Mey D, Wondraczek L, Sierka M
  Journal article
            
                
  
  Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition (2017)
  Luecke A, Gerstmann U, Kühne TD, Schmidt WG
  Journal article