Results 231 to 240 of about 297,991 (240)

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

Chemical Reviews, 2010
Sason Shaik, Yong Wang, Hui Chen
exaly  

PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations

Nucleic Acids Research, 2004
J Andrew Mccammon, Nathan A Baker
exaly  

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

Chemical Reviews, 2010
Kevin E Riley, Michal Pitoňák, Pavel Hobza   +2 more
exaly  

NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination

Chemical Society Reviews, 2010
Frans A A Mulder
exaly  

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

Chemical Reviews, 2012
Trygve Helgaker, Sonia Coriani
exaly  

Advances in Radiation Therapy: Conventional to 3D, to IMRT, to 4D, and Beyond

Ca-A Cancer Journal for Clinicians, 2005
exaly  

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications

Chemical Reviews, 2016
Jan Řezáč, Pavel Hobza
exaly  

From Noncovalent Chalcogen–Chalcogen Interactions to Supramolecular Aggregates: Experiments and Calculations

Chemical Reviews, 2018
Rolf Gleiter, Gebhard Haberhauer, Daniel B B Werz   +2 more
exaly  

Perovskite/Silicon Tandem Solar Cells: From Detailed Balance Limit Calculations to Photon Management

Nano-Micro Letters, 2019
Wayesh Qarony, Longhui Zeng, Dietmar Knipp   +2 more
exaly  

TD-DFT calculation raw files

Majumder, Ranabir, Mahitosh, Mandal
openaire   +1 more source