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The Journal of Chemical Physics|July 9, 2021
Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCFAdam Grofe, Jiali Gao, Xiaosong LiPhysical Chemistry Chemical Physics : PCCP|April 22, 2022
Relativistic nonorthogonal configuration interaction: application to L<sub>2,3</sub>-edge X-ray spectroscopyAdam Grofe, Xiaosong LiInorganic Chemistry|August 30, 2021
Variational Energy Decomposition Analysis of Charge-Transfer Interactions between Metals and Ligands in Carbonyl ComplexesJingting Han, Adam Grofe, Jiali GaoJournal of Chemical Theory and Computation|December 28, 2020
Generalization of Block-Localized Wave Function for Constrained Optimization of Excited DeterminantsAdam Grofe, Ruoqi Zhao, Andrew Wildman, et al.The Journal of Physical Chemistry Letters|December 16, 2016
Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional TheoryJiali Gao, Adam Grofe, Haisheng Ren, et al.The Journal of Physical Chemistry Letters|October 3, 2018
Diabatic States at Construction (DAC) through Generalized Singular Value DecompositionMeiyi Liu, Xin Chen, Adam Grofe, et al.The Journal of Physical Chemistry Letters|September 16, 2017
Spin-Multiplet Components and Energy Splittings by Multistate Density Functional TheoryAdam Grofe, Xin Chen, Wenjian Liu, et al.Data in Brief|January 8, 2020
Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cationLikun Yang, Adam Grofe, Jeffrey R Reimers, et al.Journal of Chemical Theory and Computation|January 31, 2017
Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional TheoryAdam Grofe, Zexing Qu, Donald G Truhlar, et al.Physical Chemistry Chemical Physics : PCCP|December 21, 2021
Quantum vibration perturbation approach with polyatomic probe in simulating infrared spectraYang Cong, Yu Zhai, Jitai Yang, et al.Pageof 75