Force Fields for Deep Eutectic Mixtures: Application to Structure and 2D-Infrared Spectroscopy
Kai Töpfer, Eric Boittier, Michael Devereux et al.
Chemical Physics papers — page 125
physics.chem-phBrowse archive
Coupling Between Local and Global Oscillations in Palladium-Catalysed Methane Oxidation
Yuxiong Hu, Jianyu Hu, Mengzhao Sun et al.Insights into Polymer Electrolyte Stability and Reaction Pathways: A first-principle calculations study
Kazem Zhour, Andreas Heuer, Diddo DiddensGeminal theory within the seniority formalism and bi-variational principle
Stijn De Baerdemacker, Dimitri Van NeckStringNET: Neural Network based Variational Method for Transition Pathways
Jiayue Han, Shuting Gu, Xiang ZhouModelling the Kohn-Sham potential for molecular dissociation with orbital-independent functionals: a proof of principle
Sara Giarrusso, Federica AgostiniConstructing accurate and efficient general-purpose atomistic machine learning model with transferable accuracy for quantum chemistry
Yicheng Chen, Wenjie Yan, Zhanfeng Wang et al.Numerical Study of CO2 Conversion to SAF in a Fixed Bed Catalytic Reactor
Shan Ruiqin, MA Shengwei, Nguyen Van Bo et al.Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory
Matthew R. Hennefarth, Donald G. Truhlar, Laura GagliardiWhen do molecular polaritons behave like optical filters?
Kai Schwennicke, Arghadip Koner, Juan B. Pérez-Sánchez et al.Hybrid lunar ISRU plant: a comparative analysis with carbothermal reduction and water extraction
Kosuke Ikeya, Francisco J. Guerrero-Gonzalez, Luca Kiewiet et al.Benchmark Computations of Nearly Degenerate Singlet and Triplet states of N-heterocyclic Chromophores : II. Density-based Methods
Shamik Chanda, Subhasish Saha, Sangita SenA High-Temperature Thermocouple Development by Additive Manufacturing: Tungsten-Nickel (W-Ni) and Molybdenum (Mo) Integration with Ceramic Structures
Azizul Islam, Aayush Alok, Vamsi Borra et al.Scalable learning of potentials to predict time-dependent Hartree-Fock dynamics
Harish S. Bhat, Prachi Gupta, Christine M. IsbornFragPT2: Multi-Fragment Wavefunction Embedding with Perturbative Interactions
Emiel Koridon, Souloke Sen, Lucas Visscher et al.Schr\"odingerNet: A Universal Neural Network Solver for The Schr\"odinger Equation
Yaolong Zhang, Bin Jiang, Hua GuoProtons accumulate at the graphene-water interface
Xavier R. Advincula, Kara D. Fong, Angelos Michaelides et al.Stimulated X-ray Raman scattering for selective preparation of dark states bypassing optical selection rules
Francesco Montorsi, Shaul Mukamel, Filippo Tamassia et al.Modeling the Influence of Solvation on the Electrochemical Double Layer of Salt / Solvent Mixtures
Constantin Schwetlick, Max Schammer, Arnulf Latz et al.Stability Mechanisms of Unconventional Stoichiometric Crystals Exampled by Two-Dimensional Na2Cl on Graphene under Ambient Conditions
Liuhua Mu, Xuchang Su, Haiping Fang et al.Accurate QM/MM Molecular Dynamics for Periodic Systems in GPU4PySCF with Applications to Enzyme Catalysis
Chenghan Li, Garnet Kin-Lic ChanMultiscale modeling framework of a constrained fluid with complex boundaries using twin neural networks
Peiyuan Gao, George Em Karniadakis, Panos StinisPath-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
Giovanni Garberoglio, Allan H. Harvey, Jakub Lang et al.Elastic and Inelastic Electron Scattering Cross Sections of Trichlorofluoromethane
Mareike Dinger, Yeunsoo Park, Woon Yong BaekA dual-cutoff machine-learned potential for condensed organic systems obtained via uncertainty-guided active learning
Leonid Kahle, Benoit Minisini, Tai Bui et al.