:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Walker, Pierre J., Yew, Hon-Wa, Riedemann, Andrés
Format:	Preprint
Published:	2022
Subjects:	Computational Physics Chemical Physics
Online Access:	https://arxiv.org/abs/2201.08927
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

HierarchicalEOM.jl: An efficient Julia framework for hierarchical equations of motion in open quantum systems
by: Huang, Yi-Te, et al.
Published: (2023)

Clapeyron Neural Networks for Single-Species Vapor-Liquid Equilibria
by: Pavšek, Jan, et al.
Published: (2026)

MPSDynamics.jl: Tensor network simulations for finite-temperature (non-Markovian) open quantum system dynamics
by: Lacroix, Thibaut, et al.
Published: (2024)

doped: Python toolkit for robust and repeatable charged defect supercell calculations
by: Kavanagh, Seán R., et al.
Published: (2024)

Basis set generation and optimization in the NISQ era with Quiqbox.jl
by: Wang, Weishi, et al.
Published: (2022)

Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation
by: Bhattacharyya, Srijan, et al.
Published: (2024)

FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria
by: Yang, Ray, et al.
Published: (2025)

Dynamic correlations in a polar fluid: confronting stochastic density functional theory to simulations
by: Varghese, Sleeba, et al.
Published: (2025)

The chemistry of AlF and CaF production in buffer gas sources
by: Liu, X., et al.
Published: (2022)

Real-fluid behavior in rapid compression machines: Does it matter?
by: Wang, Mingrui, et al.
Published: (2025)

Predicting long timescale kinetics under variable experimental conditions with Kinetica.jl
by: Gilkes, Joe, et al.
Published: (2024)

The non-equilibrium thermodynamics of active suspensions
by: Gaspard, Pierre
Published: (2025)

Variational Quantum Annealing for Quantum Chemistry
by: Yip, Ka-Wa, et al.
Published: (2025)

QE-CONVERSE: An open-source package for the Quantum ESPRESSO distribution to compute non-perturbatively orbital magnetization from first principles, including NMR chemical shifts and EPR parameters
by: Fioccola, Simone, et al.
Published: (2025)

Comment on "Validity of path thermodynamic description of reactive systems: Microscopic simulations''
by: Gaspard, Pierre
Published: (2023)

Multiscale modeling framework of a constrained fluid with complex boundaries using twin neural networks
by: Gao, Peiyuan, et al.
Published: (2024)

eT 2.0: An efficient open-source molecular electronic structure program
by: Folkestad, Sarai Dery, et al.
Published: (2025)

A finite element solver for a thermodynamically consistent electrolyte model
by: Habscheid, Jan, et al.
Published: (2025)

The use of open boundaries in stochastic hydrodynamic models of nucleation
by: Lutsko, James F.
Published: (2025)

Exact and model exchange-correlation potentials for open-shell systems
by: Kanungo, Bikash, et al.
Published: (2023)

Open-source implementation of the anti-Hermitian contracted Schrödinger equation for electronic ground and excited states
by: Gibney, Daniel, et al.
Published: (2026)

For molecular polaritons, disorder and phonon timescales control the activation of dark states in the thermodynamic limit
by: Li, Tianchu, et al.
Published: (2026)

Complete quantum-inspired framework for computational fluid dynamics
by: Peddinti, Raghavendra D., et al.
Published: (2023)

The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
by: Sun, Qiming, et al.
Published: (2026)

SpinAdaptedSecondQuantization.jl 1.0 -- A Simple and Pedagogical Approach to Symbolic Quantum Chemistry
by: Lexander, Marcus T., et al.
Published: (2025)

Quasi-Lindblad pseudomode theory for open quantum systems
by: Park, Gunhee, et al.
Published: (2024)

A computationally efficient subspace harmonic relaxation algorithm for coarse-graining of molecular systems with nearly exact thermodynamic consistency
by: Pimentel, João V. M., et al.
Published: (2025)

Rigorous extension of semilocal collinear functionals to noncollinear DFT using $SU(2)$ rotations
by: Gaul, Konstantin
Published: (2026)

Velocity Jumps for Molecular Dynamics
by: Gouraud, Nicolaï, et al.
Published: (2024)

Coupled Lindblad pseudomode theory for simulating open quantum systems
by: Huang, Zhen, et al.
Published: (2025)

Catalight -- an open source automated photocatalytic reactor package illustrated through plasmonic acetylene hydrogenation
by: Bourgeois, B. B., et al.
Published: (2025)

Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS
by: Müller, Simon, et al.
Published: (2024)

Learning classical density functionals for ionic fluids
by: Bui, Anna T., et al.
Published: (2024)

A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 1: Halocarbons
by: Grigorash, Daria, et al.
Published: (2024)

A Stochastic Cluster Expansion for Electronic Correlation in Large Systems
by: Canestraight, Annabelle, et al.
Published: (2026)

A molecular dynamics simulation of the abrupt changes in the thermodynamic properties of water after formation of nano-bubbles / nano-cavities induced by passage of charged particles
by: Abolfath, Ramin, et al.
Published: (2024)

Molecular Dynamics Simulations of Bubble Nucleation in a Liquid-Noble Scintillator
by: Walker, Jack, et al.
Published: (2025)

Milestoning network refinement by incorporating experimental thermodynamic and kinetic data
by: Ji, Xiaojun, et al.
Published: (2024)

Thermodynamic Interpolation: A generative approach to molecular thermodynamics and kinetics
by: Moqvist, Selma, et al.
Published: (2024)

A third law of thermodynamics is an unnecessary complexity
by: Martín-Olalla, José-María
Published: (2026)