Publications by authors named "Adam Grofe"

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Electronic structure simulations in the cloud computing environment.
Eric J Bylaska, Ajay Panyala, Nicholas P Bauman, Bo Peng, Himadri Pathak, Adam Grofe

J Chem Phys· October 2024

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High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation.
Jan P Unsleber, Hongbin Liu, Leopold Talirz, Thomas Weymuth, Maximilian Mörchen, Adam Grofe

J Chem Phys· February 2023

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Relativistic nonorthogonal configuration interaction: application to L-edge X-ray spectroscopy.
Adam Grofe, Xiaosong Li

Phys Chem Chem Phys· May 2022

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Origin of thiocyanate spectral shifts in water and organic solvents.
Ruoqi Zhao, Joseph C Shirley, Euihyun Lee, Adam Grofe, Hui Li

J Chem Phys· March 2022

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Quantum vibration perturbation approach with polyatomic probe in simulating infrared spectra.
Yang Cong, Yu Zhai, Jitai Yang, Adam Grofe, Jiali Gao

Phys Chem Chem Phys· January 2022

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Variational Energy Decomposition Analysis of Charge-Transfer Interactions between Metals and Ligands in Carbonyl Complexes.
Jingting Han, Adam Grofe, Jiali Gao

Inorg Chem· September 2021

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Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules.
Ruoqi Zhao, Adam Grofe, Zikuan Wang, Peng Bao, Xin Chen

J Phys Chem Lett· August 2021

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Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF.
Adam Grofe, Jiali Gao, Xiaosong Li

J Chem Phys· July 2021

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Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants.
Adam Grofe, Ruoqi Zhao, Andrew Wildman, Torin F Stetina, Xiaosong Li

J Chem Theory Comput· January 2021

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Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation.
Likun Yang, Adam Grofe, Jeffrey R Reimers, Jiali Gao

Data Brief· February 2020

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Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition.
Meiyi Liu, Xin Chen, Adam Grofe, Jiali Gao

J Phys Chem Lett· October 2018

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Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.
Adam Grofe, Xin Chen, Wenjian Liu, Jiali Gao

J Phys Chem Lett· October 2017

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Enhanced vibrational solvatochromism and spectral diffusion by electron rich substituents on small molecule silanes.
Courtney M Olson, Adam Grofe, Christopher J Huber, Ivan C Spector, Jiali Gao

J Chem Phys· September 2017

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Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.
Adam Grofe, Zexing Qu, Donald G Truhlar, Hui Li, Jiali Gao

J Chem Theory Comput· March 2017

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Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.
Rui-Jie Xue, Adam Grofe, He Yin, Zexing Qu, Jiali Gao

J Chem Theory Comput· January 2017

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Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.
Jiali Gao, Adam Grofe, Haisheng Ren, Peng Bao

J Phys Chem Lett· December 2016

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