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Journal of Chemical Theory and Computation|March 10, 2021
Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition EnergiesMonja Sokolov, Beatrix M Bold, Julian J Kranz, et al.Journal of Chemical Theory and Computation|July 27, 2019
General Linear Scaling Implementation of Polarizable Embedding SchemesFilippo LippariniJournal of Chemical Theory and Computation|October 27, 2018
A Versatile Computational Strategy To Characterize the Free-Energy Landscape of Excited States in OligofluorenesConcetta Cozza, Massimiliano Bonomi, Adriana PietropaoloJournal of Chemical Theory and Computation|July 18, 2019
Calculation of Molecular Vibrational Spectra on a Quantum AnnealerAlexander Teplukhin, Brian K Kendrick, Dmitri BabikovJournal of Chemical Theory and Computation|July 16, 2019
Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set DiffusenessSijia S Dong, Laura Gagliardi, Donald G TruhlarJournal of Chemical Theory and Computation|April 19, 2024
Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster AnsatzWeitang Li, Yufei Ge, Shi-Xin Zhang, et al.Journal of Chemical Theory and Computation|April 22, 2024
Time-Dependent Multilevel Density Functional TheoryTommaso Giovannini, Marco Scavino, Henrik KochJournal of Chemical Theory and Computation|April 17, 2024
Stepping-Stone CBH: Benchmark and Application of a Multilayered Isodesmic-Based Correction SchemeEric M Collins, Krishnan RaghavachariJournal of Chemical Theory and Computation|April 16, 2024
Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding CalculationsÁdám B Szirmai, Bence Hégely, Attila Tajti, et al.Journal of Chemical Theory and Computation|July 15, 2014
Computational Recipe for Efficient Description of Large-Scale Conformational Changes in Biomolecular SystemsMahmoud Moradi, Emad TajkhorshidPageof 1,126