[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 …
Direct dynamics with nuclear–electronic orbital density functional theory
Conspectus Direct dynamics simulations of chemical reactions typically require the selection
of a method for generating the potential energy surfaces and a method for the dynamical …
of a method for generating the potential energy surfaces and a method for the dynamical …
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 …
Generalized nuclear-electronic orbital multistate density functional theory for multiple proton transfer processes
Proton transfer and hydrogen tunneling play pivotal roles in many chemical and biological
processes. The nuclear-electronic orbital multistate density functional theory (NEO-MSDFT) …
processes. The nuclear-electronic orbital multistate density functional theory (NEO-MSDFT) …
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 …
Vibrational Spectra of Highly Anharmonic Water Clusters: Molecular Dynamics and Harmonic Analysis Revisited with Constrained Nuclear-Electronic Orbital Methods
Vibrational spectroscopy is widely used to gain insights into structural and dynamic
properties of chemical, biological, and materials systems. Thus, an efficient and accurate …
properties of chemical, biological, and materials systems. Thus, an efficient and accurate …
Machine learning, artificial intelligence, and chemistry: How smart algorithms are resha** simulation and the laboratory
D Kuntz, AK Wilson - Pure and Applied Chemistry, 2022 - degruyter.com
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 …
[HTML][HTML] Nuclear–electronic orbital Ehrenfest dynamics
The recently developed real-time nuclear–electronic orbital (RT-NEO) approach provides an
elegant framework for treating electrons and selected nuclei, typically protons, quantum …
elegant framework for treating electrons and selected nuclei, typically protons, quantum …
Toward accurate post-born–oppenheimer molecular simulations on quantum computers: An adaptive variational eigensolver with nuclear-electronic frozen natural …
Nuclear quantum effects such as zero-point energy and hydrogen tunneling play a central
role in many biological and chemical processes. The nuclear-electronic orbital (NEO) …
role in many biological and chemical processes. The nuclear-electronic orbital (NEO) …