Beyond the Four-Decade DIIS Default:Auxiliary-Curvature Acceleration of Self-Consistent-Field Calculations
Peng Bao, Qiang Shi
Chemical Physics papers — page 5
physics.chem-phBrowse archive
High-temperature simulation of the Raman spectra of the isotopologues 13C16O2 and 16O13C18O
Eduardo Suárez, Christian Ostertag-Henning, Miguel Carvajal et al.3D Molecular Representation Learning for Organic Mixtures: Viscosity and Density Prediction
Haicheng Qu, Yanyi Su, Ning Wang et al.Physics-Grounded Materials Artificial Intelligence for Reliable Materials Discovery
Yuhang Wang, Qian Wang, Seong-Hoon Jang et al.A robust and efficient solver for coupled cluster equations
Chanaka D. M. Mudiyanselage, Kangbo Li, Fabian M. FaulstichTransferable FB-GNN-MBE Framework for Potential Energy Surfaces: Data-Adaptive Transfer Learning in Deep Learned Many-Body Expansion Theory
Siqi Chen, Zhiqiang Wang, Yili Shen et al.Density-Functional Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG
Rubén Darío GuerreroInterference between multiple photoionization pathways in chiral molecules: Converging continuum results in Gaussian bases
Muhammad Sakhi, Alexander Blech, Corbin Allison et al.Nuclear-Spin Statistical Weights from Young Diagrams
Eric Kubischta, Ian TeixeiraA Phase Space Electronic Structure View of The Solid State
Nadine Bradbury, Joseph SubotnikRotational spectra and de-perturbation analysis for ground state ytterbium oxide, YbO
Richard J. Mawhorter, Sean Jackson, Charles Brainin et al.X-ray Driven Trihydrogen Formation on Silica Nanosurfaces
Samuel Sahel-Schackis, Adam Summers, Ritika Dagar et al.Domain-Gated Latent Diffusion: Generative Inverse Design of HMX-Class Energetic Materials with First-Principles Validation
Yehudit Aperstein, Alexander ApartsinPhysics-Guided Concentration Inference from Resistance Transients in a Mixed-Phase SnO-SnO2 Carbon Monoxide Sensor with p-n Switching
Sani Biswas, Preetam Singh, Amit Kumar GangwarSolv-eze: Automated Placement of Explicit Water Molecules Using 3D-RISM
Felipe Silva Carvalho, Steven Ramsey, George M. Giambaşu et al.Ground-State Energy Estimation of HeH+, ArH+, and H2O via Sample-Based Quantum Diagonalization
Jubin Park, Chae-Hyun Yoon, Minkyu Lee et al.Competing Energetics Govern Gas Permeation in Polymer of Intrinsic Microporosity (PIM) Membranes
Jianhao Qian, Ruoyu Wang, Menachem ElimelechNext Generation of Ultra-Coarse-Graining: Self-Consistent Inference of Critical Internal States
Weizhi Xue, Xiao Shuai, Gregory A. VothPhysics-Based Molecular Fingerprints from Spectral Graph Theory Provide Efficient Geometry-Aware Measures of Chemical Similarity
Jacob W. Toney, Ayleen Y. Farnood, Samir Darouich et al.Computing Reaction and Activation Energies of Pericyclic Reactions using a Symmetry-Adapted VQE Algorithm
Maitreyee Sarkar, Manikandan Paranjothy, Atul KumarRotational-state-controlled dissociative ionization dynamics in CF2I2
Nidin Vadassery, Ivo S. Vinklárek, Sebastian Trippel et al.Time-resolved THz Stark spectroscopy of molecules in water
Elnaz Zyaee, Vladislav Slama, Seyyed Jabbar Mousavi et al.Reactivity of Ambident Nucleophiles in Magnetic Fields: a Combined Conceptual DFT and Current-DFT Study
Bang C. Huynh, Meilani Wibowo-Teale, Andrew M. Wibowo-Teale et al.Economised path integrals
Zezhu Zeng, David E. ManolopoulosA variational hybrid continuous-variable discrete-variable quantum algorithm for adiabatic nuclear dynamics
Rami Gherib, Roya Radgohar, Anastasiia Pusenkova et al.