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Bibliographic Details
Main Author:	Finley, James P.
Format:	Preprint
Published:	2016
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/1608.07601
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A Formulation of Quantum Fluid Mechanics and Trajectories
by: Finley, James P.
Published: (2024)

Comprehensive Quantum Calculation of the First Dielectric Virial Coefficient of Water
by: Garberoglio, Giovanni, et al.
Published: (2023)

Beyond the Virial Expansion: Microscopic Origins of Partial Molar Volumes in LiCl Solutions
by: Lin, Chun-Ting, et al.
Published: (2026)

The first application of high-order Virial equation of state and ab initio multi-body potentials in modeling supercritical oxidation in jet-stirred reactors
by: Wang, Mingrui, et al.
Published: (2024)

Investigation of real-fluid effects on NH$_3$ oxidation and blending characteristics at supercritical conditions via high-order Virial equation of state coupled with ab initio intermolecular potentials
by: Wang, Mingrui, et al.
Published: (2024)

Effect of the Gradient of the Spin-Polarization in Density Functional Approximations
by: Maniar, Rohan, et al.
Published: (2025)

Learning Optimal Decoherence Time Formulas for Surface Hopping Simulation of High-Dimensional Scattering
by: Shao, Cancan, et al.
Published: (2025)

Fully dynamic G3W2 self-energy for finite systems: Formulas and benchmark
by: Bruneval, Fabien, et al.
Published: (2024)

Generalised Nonorthogonal Matrix Elements: Unifying Wick's Theorem and the Slater-Condon Rules
by: Burton, Hugh G. A.
Published: (2021)

Large Deviation Theory Approach to Fluctuation Theorems and Landauer's Principle through Heat Redefinition
by: Tsuruyama, Tatsuaki
Published: (2024)

The Illusion of Simplicity: The Dramatic Failure of Koopmans Theorem for Antioxidants in Solvents -- The Ascorbic Acid Paradigm
by: Bâldea, Ioan
Published: (2026)

Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
by: Tölle, Johannes, et al.
Published: (2025)

Boltzmann priors for Implicit Transfer Operators
by: Diez, Juan Viguera, et al.
Published: (2024)

Analytic Gradients of Approximate Coupled Cluster Methods with Quadruple Excitations
by: Matthews, Devin A.
Published: (2020)

Polaritonic Bloch's Theorem beyond the Long-Wavelength Approximation
by: Bruno, Giovanna, et al.
Published: (2025)

Projective Quantum Eigensolver with Generalized Operators
by: Mondal, Dibyendu, et al.
Published: (2024)

Synchronous Differential Hot-charge Emission Spectroscopy: The Principle
by: Ji, Xuan, et al.
Published: (2025)

Operator Commutativity Screening and Progressive Operator Block Reordering toward Many-body Inspired Quantum State Preparation
by: Mondal, Dibyendu, et al.
Published: (2025)

Analytic Gradients and Geometry Optimization for Orbital-Optimized Pair Coupled Cluster Doubles
by: Behjou, Saman, et al.
Published: (2026)

High-Dimensional Operator Learning for Molecular Density Functional Theory
by: Yang, Jinni, et al.
Published: (2024)

Operational bounds and diagnostics for coherence in energy transfer
by: Liebert, Julia, et al.
Published: (2026)

Operational impact of quantum resources in chemical dynamics
by: Liebert, Julia, et al.
Published: (2026)

Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
by: Hennefarth, Matthew R., et al.
Published: (2024)

LLM Context Conditioning and PWP Prompting for Multimodal Validation of Chemical Formulas
by: Markhasin, Evgeny
Published: (2025)

Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density Operators
by: Pedersen, Jacob, et al.
Published: (2025)

Analytical Nuclear Gradients for State-Averaged Configuration Interaction Singles Variants: Application to Conical Intersections
by: Tsuchimochi, Takashi
Published: (2026)

Orthogonally Constrained CASSCF Framework: Newton-Raphson Orbital Optimization and Nuclear Gradients
by: Delafosse, Loris, et al.
Published: (2026)

Differentiable Electrochemistry: A paradigm for uncovering hidden physical phenomena in electrochemical systems
by: Chen, Haotian, et al.
Published: (2025)

Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model
by: Mazza, Francesco, et al.
Published: (2025)

Closed-Form Expressions for Unitaries of Spin-Adapted Fermionic Operators
by: Magoulas, Ilias, et al.
Published: (2025)

Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
by: Nagy, Dániel, et al.
Published: (2024)

End-to-End Differentiable Learning of a Single Functional for DFT and Linear-Response TDDFT
by: Zhang, Xiaoyu
Published: (2026)

Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond
by: Zhang, Xing, et al.
Published: (2022)

Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
by: Pu, Zhichen, et al.
Published: (2025)

Zwitterionic Polymer Coatings with Compositional Gradient for Stable and Substrate-Independent Biofouling Deterrence via All-Dry Synthesis
by: Chen, Pengyu, et al.
Published: (2024)

TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
by: Fan, Cheng, et al.
Published: (2026)

Spectral Operator Representations
by: Zadoks, Austin, et al.
Published: (2024)

First-Passage Time Fluctuation Theorem and Thermodynamic Bound in Cooperative Biomolecular Networks
by: Piephoff, D. Evan, et al.
Published: (2025)

Operating a Multi-Level Molecular Dimer Switch through Precise Tip-Molecule Control
by: Shi, Yueqing, et al.
Published: (2024)

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