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6 results in Keywords: transition metal complex

Theoretical and Computational Chemistry

Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models

Jieyu Lu, Zhangde Song, Qiyuan Zhao, Yuanqi Du, Yirui Cao, Haojun Jia, Chenru Duan

Version 1 posted 24 October 2024

147

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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

551

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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

1,251

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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

946

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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

1,432

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3

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Theoretical and Computational Chemistry

Leveraging High-Spin DFT Features for Prediction of Spin State Gaps in 3d Transition Metal Complexes

Anuj Kumar Ray, Sandeep Nagar, Girish Varma, U Deva Priyakumar, Ankan Paul

Version 1 posted 26 March 2025

39

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