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Journal of Chemical Theory and Computation|November 19, 2015
Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster StudyManuel Sparta, Christoph Riplinger, Frank NeeseJournal of Chemical Theory and Computation|September 8, 2020
Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster CalculationsAhmet Altun, Frank Neese, Giovanni BistoniPhysical Chemistry Chemical Physics : PCCP|April 9, 2019
London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition studyQing Lu, Frank Neese, Giovanni BistoniAngewandte Chemie (International Ed. in English)|May 20, 2014
Decay of iron(V) nitride complexes by a N-N bond-coupling reaction in solution: a combined spectroscopic and theoretical analysisOliver Krahe, Eckhard Bill, Frank NeeseJournal of Chemical Information and Modeling|August 28, 2025
LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular InteractionsAhmet Altun, Frank Neese, Giovanni BistoniJournal of Chemical Theory and Computation|September 4, 2025
Computation of Exchange Couplings by Means of an Exchange-Dedicated Perturbation TheoryMichael Franz, Frank Neese, Sabine RichertAngewandte Chemie (International Ed. in English)|March 8, 2018
Formation of Agostic Structures Driven by London DispersionQing Lu, Frank Neese, Giovanni BistoniJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|April 15, 2005
Dimanganese catalase--spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn(III)/Mn(IV) stateSebastian Sinnecker, Frank Neese, Wolfgang LubitzChemical Science|September 21, 2022
Electronic structure analysis of electrochemical CO2 reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligandsMaxime Tarrago, Shengfa Ye, Frank NeeseInorganic Chemistry|December 24, 2008
Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionalsMichael Römelt, Shengfa Ye, Frank NeesePageof 61