Full Microscopic Simulations Uncover Persistent Quantum Effects in Primary Photosynthesis
Nicola Lorenzoni, Thibaut Lacroix, James Lim et al.
Chemical Physics papers — page 93
physics.chem-phBrowse archive
Multi-timescale time encoding for CNN prediction of Fenna-Matthews-Olson energy-transfer dynamics
Shun-Cai Zhao, Yi-Meng Huang, Yi-Fan Yang et al.Molecular Polarizability under Vibrational Strong Coupling
Thomas Schnappinger, Markus KowalewskiLight-Induced Persistent Electronic Chirality in Achiral Molecules Probed with Time-Resolved Electronic Circular Dichroism Spectroscopy
Torsha Moitra, Lukas Konecny, Marius Kadek et al.Modeling of Chemical Reactions in Rarefied Gas Flows by the Kinetic Fokker-Planck Method
Leo Basov, Georgii Oblapenko, Martin GrabeExtreme Ultraviolet Time-Resolved Photoelectron Spectrometer with an Ultrathin Liquid Flat Jet
Masafumi Koga, Do Hyung Kang, Zachary N. Heim et al.Production, Characteristics and Biological effects of Protonated Small Water Clusters
Yixin ZhuAPPA : Agentic Preformulation Pathway Assistant
Julius Lange, Leonid Komissarov, Nicole Wyttenbach et al.A Complete Active Space Self-Consistent Field approach for molecules in QED environments
Riccardo Alessandro, Matteo Castagnola, Henrik Koch et al.Transfer learning from first-principles calculations to experiments with chemistry-informed domain transformation
Yuta Yahagi, Kiichi Obuchi, Fumihiko Kosaka et al.Thermodynamic consistency and fluctuations in mesoscopic stochastic simulations of reactive gas mixtures
Matteo Polimeno, Changho Kim, François Blanchette et al.Using machine learning to map simulated noisy and laser-limited multidimensional spectra to molecular electronic couplings
Jonathan D. Schultz, Kelsey A. Parker, Bashir Sbaiti et al.Deep quantum Monte Carlo approach for polaritonic chemistry
Yifan Tang, Gian Marcello Andolina, Alica Cuzzocrea et al.Fast simulation of soft x-ray near-edge spectra using a relativistic state-interaction approach: Application to closed-shell transition metal complexes
Sarah Pak, Muhammed A. Dada, Niranjan Govind et al.An atomistic approach for modeling of polarizability and Raman scattering of water clusters and liquid water
Atanu Paul, Ilya GrinbergCharging dynamics of electric double layer capacitors including beyond-mean-field electrostatic correlations
David Fertig, Mathijs JanssenDecoding Binding Pathways of Ligands in Prolyl Oligopeptidase
Katarzyna Walczewska-Szewc, Jakub RydzewskiMolecular Insights into Yb(III) Speciation in Sulfate-Bearing Hydrothermal Fluids from X-ray Absorption Spectra Informed by ab initio Molecular Dynamics
Xiaodong Zhao, Duo Song, Sebastian Mergelsberg et al.Cyclic Voltammetry of Ion-Coupled Electron Transfer Reactions for Diagnosing Energy Storage Materials
Keyvan MalaieGenerative design of functional organic molecules for terahertz radiation detection
Zsuzsanna Koczor-Benda, Shayantan Chaudhuri, Joe Gilkes et al.Comparison between PBE-D3, B3LYP, B3LYP-D3 and MP2 Methods for quantum mechanical calculations of polarizability and IR-NMR spectra in C24 isomers, including a novel isomer with D2d symmetry
Futtaim Alhanzal, Nabil Joudieh, Khansaa Hussein et al.Precise Quantum Chemistry calculations with few Slater Determinants
Clemens Giuliani, Jannes Nys, Rocco Martinazzo et al.Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
Adam E. A. Fouda, Bhavnesh Jangid, Eetu Pelimanni et al.Role of symmetry-forbidden transitions in resonant inelastic X-ray scattering emission from materials with trapped molecular O2
Maxwell D. Radin, Alexander KunitsaEnsemble Knowledge Distillation for Machine Learning Interatomic Potentials
Sakib Matin, Emily Shinkle, Yulia Pimonova et al.