A Machine-Learned Interatomic Potential Free-Energy Surface for the First Step of MIL-101(Cr) Secondary Building Unit Formation
Orlando A. Mendible-Barreto, Yamil J. Colón
Chemical Physics papers — page 4
physics.chem-phBrowse archive
Chiral Temporal Structures in Molecular Rotational Dynamics
A. G. Löhr, O. Smirnova, M. MirahmadiAn F12 Correction for Multicomponent MP2
Mary J. Richardson, Gabrielle B. Tucker, Kurt R. BrorsenFoundation Neural-Network Quantum States for Molecular Potential Energy Surfaces in Second Quantization
Lizhong Fu, Jianan Wei, Wenguan Wang et al.What Does a Semilocal Machine-Learning Correction Actually Learn? Size-Dependent Errors across Four Parent Functionals
Abhishek Bhattacharjee, Kishan Kumar Mohanta, Subrata Jana et al.The NewMag crystal-field code for f-element systems: Implementation for extended active spaces, second-order correlated energies, and generalisation to fn configurations
Gwenhaël Duplaix-Rata, Dumitru-Claudiu Sergentu, Boris Le Guennic et al.Ionization-Driven Dehydrogenation and Molecular Growth in Gas-Phase Adamantane Clusters
Sumit Srivastav, Per Eng-Johnsson, Raimund Feifel et al.Adaptive Expansions of the Optimized Effective Potential in Physically Motivated Response Spaces
Gabriel Chirchir, Aditi Singh, Yan Lukashevich et al.A systematic comparison of hard- and soft-constrained physics-informed molecular machine learning with the Clapeyron equation
Jan Pavšek, Jan G. Rittig, Alexander MitsosElectronic excitation spectra and recovery of excited states with neural network wave functions
Xiaoyu Zhang, Weizhong Fu, Yixiao ChenBasis Functions for Time-Dependent Kohn-Sham Inversion
Paul M. Zimmerman, Joshua Kammeraad, Duy-Khoi Dang et al.Minor Structural Differences Tune Functional Specialization of Antenna Subunits in the PSII Energy Transfer Network
Johanna L. Hall, Erin NewRingeisen, Trisha Bhagde et al.A partially linearized mapping approach to surface hopping (MASH-PLDM) for nonadiabatic dynamics and nonlinear spectroscopy
Jan Obermeier, Kasra Asnaashari, Jeremy O. RichardsonExperimental and numerical study of shock wave propagation in water generated by pulsed arc electrohydraulic discharges
Wen Chen, Olivier Maurel, Christian La Borderie et al.Non-equilibrium cavity pumping of electronic molecular polaritons
Yassir El Moutaoukal, Rosario R. Riso, Henrik KochSymmetry-Aware Flow Matching for End-to-end Molecular Crystal Generation
Wendi Cai, Fanyang MoCurvature-Aware Flow Matching for Molecular Structure Generation
Samir Darouich, Juliane Geisler, Jacob W. Toney et al.Machine-learned Laplacian-level density functional from exact exchange-correlation potentials and energies
Arghadwip Paul, Bikash Kanungo, Sambit Das et al.Accelerating Quantum Simulations of Materials Through Parameter and Ansatz Transfer Strategies
Saurabh Shivpuje, Vinit Singh, Manas Sajjan et al.Reduced scaling implementation of the coupled cluster-based static embedding method, MPCC with density fitting
Avijit Shee, Fabian M. Faulstich, K. Birgitta Whaley et al.The Same and Not the Same: A Machine-Checked Genealogy of Photochemical Theory
Junyi Gong, Zijie Qiu, Ben Zhong TangReinforcement learning amortizes transition-state physics into one-step flow models
Yunyang Li, Zechang Sun, Kuang Yu et al.Bridging Molecular Scales with Implicit Score Matching for Bottom-Up Coarse Graining
Patrick G. Sahrmann, Nicholas Lubbers, Benjamin T. Nebgen et al.Heteroatom Position Controls Ultrafast Photodynamics of Oxazole and Isoxazole
Briony Downes-Ward, Paul Javed, Huynh V. S. Lam et al.HOMO-LUMO Intervals from Modern Density Functionals as Fundamental Gap Estimators
H. Francisco, Javier Carmona-Espíndola, A. C. Cancio et al.