Q Chem (United States)

Homepage: q-chem.com

ROR: 003y2cj37

OpenAlex ID: I4210088495

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

2014 · Yihan Shao, Zhengting Gan, et al. · Molecular Physics · 3,001

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

2021 · Evgeny Epifanovsky, Andrew T. B. Gilbert, et al. · The Journal of Chemical Physics · 1,318

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Q-Chem 2.0: a high-performanceab initio electronic structure program package

2000 · Jing Kong, Christopher A. White, et al. · Journal of Computational Chemistry · 629

The continuous fast multipole method

1994 · Christopher A. White, Benny G. Johnson, et al. · Chemical Physics Letters · 403

Linear scaling density functional calculations via the continuous fast multipole method

1996 · Christopher A. White, Benny G. Johnson, et al. · Chemical Physics Letters · 341

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

2012 · Yves A. Bernard, Yihan Shao, et al. · The Journal of Chemical Physics · 258

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

2019 · Marta L. Vidal, Xintian Feng, et al. · Journal of Chemical Theory and Computation · 219

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Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four

2022 · Jiashu Liang, Xintian Feng, et al. · Journal of Chemical Theory and Computation · 167

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Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks

2014 · Dmitry Zuev, Thomas-C. Jagau, et al. · The Journal of Chemical Physics · 145

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A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach

2013 · Thomas-C. Jagau, Dmitry Zuev, et al. · The Journal of Physical Chemistry Letters · 135

Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions

2021 · Xiaoliang Pan, Junjie Yang, et al. · Journal of Chemical Theory and Computation · 113

Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance

2011 · Shervin Fatehi, Ethan Alguire, et al. · The Journal of Chemical Physics · 107

Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

2015 · Evgeny Epifanovsky, Kerstin Klein, et al. · The Journal of Chemical Physics · 105

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Direct observation of coherent femtosecond solvent reorganization coupled to intramolecular electron transfer

2021 · Elisa Biasin, Zachary W. Fox, et al. · Nature Chemistry · 103

Dual-basis second-order Møller-Plesset perturbation theory: A reduced-cost reference for correlation calculations

2006 · Ryan P. Steele, Robert A. DiStasio, et al. · The Journal of Chemical Physics · 101

Lennard–Jones parameters for the combined QM/MM method using the B3LYP/6‐31G*/AMBER potential

2005 · Marek Freindorf, Yihan Shao, et al. · Journal of Computational Chemistry · 88

Advanced Potential Energy Surfaces for Molecular Simulation

2016 · Alex Albaugh, Henry A. Boateng, et al. · The Journal of Physical Chemistry B · 85

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Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

2016 · Xiangyu Jia, Meiting Wang, et al. · Journal of Chemical Theory and Computation · 84

Extension of the Effective Fragment Potential Method to Macromolecules

2016 · Pradeep Kumar Gurunathan, Atanu Acharya, et al. · The Journal of Physical Chemistry B · 83

General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

2019 · Pavel Pokhilko, Evgeny Epifanovsky, et al. · The Journal of Chemical Physics · 74

Inclusion of exact exchange for self-interaction corrected H 3 density functional potential energy surface

1998 · Gabor I. Csonka, Benny G. Johnson · Theoretical Chemistry Accounts · 65

Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions

2015 · Ye Mei, Andrew C. Simmonett, et al. · The Journal of Physical Chemistry A · 64

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A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

2010 · Fenglai Liu, Zhengting Gan, et al. · Molecular Physics · 64

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

2016 · Jacek Dziedzic, Yuezhi Mao, et al. · The Journal of Chemical Physics · 61

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Efficient computation of the dispersion interaction with density-functional theory

2009 · Jing Kong, Zhengting Gan, et al. · Physical Review A · 59

Works count: 131

Citation count: 78,320