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[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
Machine learning, artificial intelligence, and chemistry: How smart algorithms are resha** simulation and the laboratory
Abstract Machine learning and artificial intelligence are increasingly gaining in prominence
through image analysis, language processing, and automation, to name a few applications …
through image analysis, language processing, and automation, to name a few applications …
Nuclear–electronic orbital quantum mechanical/molecular mechanical real-time dynamics
Simulating the nuclear–electronic quantum dynamics of large-scale molecular systems in
the condensed phase is key for studying biologically and chemically important processes …
the condensed phase is key for studying biologically and chemically important processes …
Nuclear-Electronic Orbital Quantum Dynamics of Plasmon-Driven H2 Photodissociation
Leveraging localized surface plasmon resonances of metal nanoparticles to trigger chemical
reactions is a promising approach for heterogeneous catalysis. First-principles modeling of …
reactions is a promising approach for heterogeneous catalysis. First-principles modeling of …
Excited state intramolecular proton transfer with nuclear-electronic orbital Ehrenfest dynamics
The recent development of the Ehrenfest dynamics approach in the nuclear-electronic
orbital (NEO) framework provides a promising way to simulate coupled nuclear-electronic …
orbital (NEO) framework provides a promising way to simulate coupled nuclear-electronic …
Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum …
Nuclear quantum effects play a crucial role in many chemical and biological systems
involving hydrogen atoms yet are difficult to include in practical molecular simulations. In this …
involving hydrogen atoms yet are difficult to include in practical molecular simulations. In this …
Nuclear–electronic orbital methods: Foundations and prospects
The incorporation of nuclear quantum effects and non-Born–Oppenheimer behavior into
quantum chemistry calculations and molecular dynamics simulations is a longstanding …
quantum chemistry calculations and molecular dynamics simulations is a longstanding …
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods
The simulation of nuclear quantum effects (NQEs) is crucial for an accurate description of
systems and processes involving light nuclei, such as hydrogen atoms. Within the last years …
systems and processes involving light nuclei, such as hydrogen atoms. Within the last years …
[HTML][HTML] Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods
Proton transfer is crucial in various chemical and biological processes. Because of
significant nuclear quantum effects, accurate and efficient description of proton transfer …
significant nuclear quantum effects, accurate and efficient description of proton transfer …
Constrained nuclear-electronic orbital transition state theory using energy surfaces with nuclear quantum effects
Hydrogen-atom transfer is crucial in a myriad of chemical and biological processes, yet the
accurate and efficient description of hydrogen-atom transfer reactions and kinetic isotope …
accurate and efficient description of hydrogen-atom transfer reactions and kinetic isotope …