Closing the Prior-Posterior Loop: Self-Reflective Molecular Design with Analysis-Driven LLM Iteration
Junyi Gong, Zijie Qiu, Ben Zhong Tang
Chemical Physics papers — page 18
physics.chem-phBrowse archive
LLM-Guided Test-Time Discovery of Quantum-Chemical Approximation Algorithms
Masaya Hagai, Yuta Suzuki, Tomoya Murata et al.Multi-Equalization in Conceptual Density Functional Theory: Beyond Electronegativity Equalization
Jesús Sánchez-MárquezGiant Nonequilibrium Fluctuations at a Reactive Surface
Hyun Tae Jung, Hyungjun Kim, Alejandro L. Garcia et al.Augmented Roothaan-Hall Hessian Applied to Spin-Restricted Open-Shell Density-Functional Theory
Yichi Zhang, Jun YangReal-time nuclear-electronic orbital time-dependent density functional theory with a constrained traveling proton basis
Nicholas J. Boyer, Sharon Hammes-SchifferCharged excitations made neutral: N-centered ensemble density functional theory of Fukui functions
Lucien Dupuy, Emmanuel FromagerQuantized plasmon modes for metallic nanoparticles of arbitrary shape with a generic dielectric function
Marco Romanelli, Gabriel Gil, Stefano CorniBayesian Sampling of Structural Ensembles: The Role of Ensemble-Counting Measures
Ivan Gilardoni, Giovanni BussiThermodynamically consistent modeling of ion exchange membranes in multi-ionic environments
Noah Lettner, Felix K. Schwab, Birger HorstmannPhotoinduced enhancement of chemical shift sensitivity to local vibrations
Ana Martínez Gutiérrez, Oliver Alexander, Pablo Estévez Alonso et al.Constrained Optimization Algorithms for Orbital Optimization in Quantum Chemistry
Junzhe Zhang, Shuoyi Hu, Bing GuLow-Scaling Many-Body Green's Function Calculations for Molecular Systems via Interacting-Bath Dynamical Embedding Theory
Christian Venturella, Jiachen Li, Tianyu ZhuAnalytic nuclear gradients including oriented external electric fields in a molecule-fixed frame
Duc Anh Lai, Devin A. MatthewsTransferable machine learning of excited-state dynamics with extremal pooling
Cesare Malosso, Wei Bin How, Gonzalo Díaz Mirón et al.Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD
Seyedehdelaram Jahani, Katharina Boguslawski, Paweł TecmerStitching Molecular Worlds Together with Physics-Coupled Diffusion Models
Yanbin Wang, Yajie Cai, Ming ChenRPA as a Hessian Closure: Effective Functionals and Source-Variable Duality Across DFT, LR-TDDFT, 1RDMFT, and MBPT
Nan ShengTENSO: Software Package for Numerically Exact Open Quantum Dynamics Based on Efficient Tree Tensor Network Decomposition of the Hierarchical Equations of Motion
Juan C. Rodriguez-Betancourt, Michelle C. Anderson, Luchang Niu et al.The Entropic Barrier around the Conical Intersection Seam
Johannes C. B. Dietschreit, Sebastian Mai, Leticia GonzálezHigh-sensitivity hydrogen gas permeation: system development, sample preparation, and influence of testing variables
R. Li, A. Zafra, Z. D. Harris et al.Local, mm-scale 1H magnetic resonance imaging using atomic vapors
Sven Bodenstedt, Morgan W. Mitchell, Michael C. D. TaylerThermodynamics of 2-undecanone + n-alkane mixtures
Susana Villa, Fatemeh Pazoki, Juan Antonio González et al.Rigorous extension of semilocal collinear functionals to noncollinear DFT using SU(2) rotations
Konstantin GaulVariational Quantum Eigensolver-Based Quantum Bootstrap Embedding for Molecules
Derek Peng