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Adam Grofe

8PUBLICATIONS

46CO-AUTHORS

Computational chemistryNumerical solution of differential and integral equationsTheoretical quantum chemistryCondensed matter modelling and density functional theoryStatistical mechanics, physical combinatorics and mathematical aspects of condensed matter

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Publications (8)

Sort by Publication Date:

|Oct 21, 2024

Electronic structure simulations in the cloud computing environment.

Eric J Bylaska, Ajay Panyala, Nicholas P Bauman

|Mar 01, 2023

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation.

Jan P Unsleber, Hongbin Liu, Leopold Talirz

|Apr 22, 2022

Relativistic nonorthogonal configuration interaction: application to L<sub>2,3</sub>-edge X-ray spectroscopy.

Adam Grofe, Xiaosong Li

|Dec 21, 2021

Quantum vibration perturbation approach with polyatomic probe in simulating infrared spectra.

Yang Cong, Yu Zhai, Jitai Yang

|Aug 30, 2021

Variational Energy Decomposition Analysis of Charge-Transfer Interactions between Metals and Ligands in Carbonyl Complexes.

Jingting Han, Adam Grofe, Jiali Gao

|Jul 30, 2021

Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules.

Ruoqi Zhao, Adam Grofe, Zikuan Wang

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Frequent Collaborators

5 joint publications

Jiali Gao

2 joint publications

Xiaosong Li

2 joint publications

Karol Kowalski

2 joint publications

Bo Peng

2 joint publications

Hongbin Liu

2 joint publications

Ajay Panyala

1 joint publications

Andrew Wildman

1 joint publications

Ken Kaneko

1 joint publications

Yang Cong

1 joint publications

Yu Zhai

Frequent Collaborators

5 joint publications

Jiali Gao

2 joint publications

Xiaosong Li

2 joint publications

Karol Kowalski

2 joint publications

Bo Peng

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