Search

Categories

Inorganic Chemistry

(1)

Materials Science

(1)

Organometallic Chemistry

(2)

Theoretical and Computational Chemistry

(4)

Content Types

Working Paper

(4)

Published Date

Last 3 years

(4)

Last 12 months

(2)

Keywords

transition metal complex

Authors

4 results in Keywords: transition metal complex

Theoretical and Computational Chemistry

Stochastic Generalized Active Space Self-Consistent Field: Theory and Application

Oskar Weser, Kai Guther, Khaldoon Ghanem, Giovanni Li Manni

Version 2 posted 20 September 2021

476

Downloads

Theoretical and Computational Chemistry

Toward Benchmark-quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts - A Comparison of CCSD(T) and ph-AFQMC

Hagen Neugebauer, Hung T. Vuong, John L. Weber, Richard A. Friesner, James Shee, Andreas Hansen

Version 2 posted 17 August 2023

598

Downloads

Theoretical and Computational Chemistry

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

Benjamin Rudshteyn, John L. Weber, Dilek Coskun, Pierre A. Devlaminck, Shiwei Zhang, David R. Reichman, James Shee, Richard A. Friesner

Version 3 posted 31 January 2022

1,058

Downloads

Theoretical and Computational Chemistry

Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm

Hannes Kneiding, Ainara Nova, David Balcells

Version 2 posted 25 September 2023

569

Downloads

1

Citations