🔬 Category

physics.chem-ph

1032 papers

This collection explores the fascinating intersection where the laws of physics meet the complex machinery of chemistry. Here, researchers investigate how quantum mechanics governs molecular bonds, how light interacts with matter at the atomic scale, and how fundamental forces shape chemical reactions. It is a realm where abstract mathematical models collide with tangible substances to reveal the hidden mechanisms driving our material world.

On Gist.Science, we process every new preprint in this category directly from arXiv to make these discoveries accessible to everyone. Whether you are a seasoned expert or a curious reader, you will find both plain-language explanations and detailed technical summaries for each paper. Below are the latest contributions from the community pushing the boundaries of physical chemistry.

Nuclear Quantum Effects in Multi-Step Condensed Matter Chemistry: A Path Integral Molecular Dynamics Study of Thermal Decomposition

This study demonstrates that Path Integral Molecular Dynamics simulations reveal nuclear quantum effects significantly accelerate the thermal decomposition of the TATB crystal and lower its activation energy by approximately 8% compared to classical methods, while highlighting that the Quantum Thermal Bath approximation substantially overestimates these quantum acceleration effects.

Jalen Macatangay, Alejandro Strachan2026-03-12🔬 cond-mat.mtrl-sci

Bayesian Optimization with Gaussian Processes to Accelerate Stationary Point Searches

This paper presents a unified Bayesian optimization framework using Gaussian processes with derivative observations and advanced extensions like Optimal Transport and random Fourier features to efficiently accelerate the search for minima and saddle points on potential energy surfaces, bridging theoretical formulation with practical implementation through accompanying Rust code.

Rohit Goswami (Institute IMX and Lab-COSMO, École polytechnique fédérale de Lausanne)2026-03-12📊 stat

On the generalized eigenvalue problem in subspace-based excited state methods for quantum computers

This paper demonstrates that subspace-based excited state methods like QSE and qEOM suffer from severe instability due to the amplification of sampling errors by the condition number of the overlap matrix, whereas methods like q-sc-EOM that rely on standard eigenvalue equations offer a more robust and suitable alternative for quantum chemistry calculations on noisy quantum devices.

Prince Frederick Kwao, Srivathsan Poyyapakkam Sundar, Brajesh Gupt, Ayush Asthana2026-03-11⚛️ quant-ph

Helical orbitals in electrical uni-directional molecular motors

This paper proposes a mechanism for electrical uni-directional molecular motors driven by electron current through helical orbitals, introduces a formal definition of helicality to link electronic angular momentum with rotational direction, and predicts that approximate sub-lattice symmetry causes the motor's sense of rotation to remain independent of the current direction.

Štepán Marek, Wulf Wulfhekel, Ferdinand Evers, Richard Korytár2026-03-11🔬 cond-mat.mes-hall

Measurement and assignment of E-symmetry states in the 6010-6110 cm−1^{-1} and 8940-9150 cm−1^{-1} ranges of methane using optical frequency comb double-resonance spectroscopy

This study employs sub-Doppler optical-optical double-resonance spectroscopy with a cavity-enhanced frequency comb to measure and assign 41 E-symmetry states of methane in the 6010–6110 cm−1^{-1} and 8940–9150 cm−1^{-1} ranges with unprecedented uncertainties down to 150 kHz, significantly improving upon previous measurements.

Adrian Hjältén, Vinicius Silva de Oliveira, Michael Rey, Isak Silander, Kevin K. Lehmann, Aleksandra Foltynowicz2026-03-11🔬 physics

Parallel iQCC Enables 200 Qubit Scale Quantum Chemistry on Accelerated Computing Platforms Surpassing Classical Benchmarks in Ruthenium Catalysts

This paper presents a parallel, GPU-accelerated iQCC method that overcomes classical emulation bottlenecks to simulate 100–124 qubit ruthenium catalysts with superior accuracy to classical benchmarks, effectively pushing the threshold for genuine quantum advantage in chemistry beyond 200 qubits.

Seyyed Mehdi Hosseini Jenab, Brandon Henderson, Scott N. Genin2026-03-11⚛️ quant-ph

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm−1^{-1} states of ethylene

This study utilizes optical-optical double-resonance spectroscopy with both frequency comb and continuous-wave probes to measure and assign hot-band transitions of ethylene between 3000 cm⁻¹ and 9000 cm⁻¹, providing improved center frequencies and tentative quantum assignments for numerous ladder-type and V-type transitions.

Adrian Hjältén, Vinicius Silva de Oliveira, Yuan Cao, Isak Silander, Kevin K. Lehmann, Aleksandra Foltynowicz2026-03-11🔬 physics