WTMAD-4: A Fair Weighting Scheme for GMTKN55
Kyle R. Bryenton, Erin R. Johnson
Chemical Physics papers — page 50
physics.chem-phBrowse archive
Modified Marrone-Treanor model: parameterization and benchmarking for five-species air
Erik Torres, Thomas Gross, Graham V. Candler et al.Ab initio study of highly charged ion-induced Coulomb explosion imaging
Misa Viveiros, Samuel S. Taylor, Cody Covington et al.One-Body Properties and Their Perturbative Accuracy with Aufbau Suppressed Coupled Cluster Theory
Conor Bready, Harrison Tuckman, Eric NeuscammanMapping Still Matters: Coarse-Graining with Machine Learning Potentials
Franz Görlich, Julija ZavadlavModular Construction of Jastrow Factors for the Transcorrelated Method
J. Philip Haupt, Maria-Andreea Filip, Evelin Martine Corvid Christlmaier et al.An effective bath state approach to model infrared spectroscopy and intramolecular dynamics in complex molecules
Loïse Attal, Cyril Falvo, Pascal ParneixGeneralization of Long-Range Machine Learning Potentials in Complex Chemical Spaces
Michal Sanocki, Julija ZavadlavTwo-dimensional RMSD projections for reaction path visualization and validation
Rohit GoswamiUnitary Coupled-Cluster based Self-Consistent Electron Propagator Theory for Electron-Detached and Electron-Attached States: A Quadratic Unitary Coupled-Cluster Singles and Doubles Method and Benchmark Calculations
Yu Zhang, Junzi LiuXMCQDPT2-Fidelity Transfer-Learning Potentials and a Wavepacket Oscillation Model with Power-Law Decay for Ultrafast Photodynamics
Ivan V. Dudakov, Pavel M. Radzikovitsky, Dmitry S. Popov et al.ExPUFFIN: Thermodynamic Consistent Viscosity Prediction in an Extended Path-Unifying Feed-Forward Interfaced Network
Carine Menezes Rebello, Ulderico Di Caprio, Jenny Steen-Hansen et al.Synchronous Differential Hot-charge Emission Spectroscopy: The Principle
Xuan Ji, Wen Chen, Xi YuWhy are diffuse atomic orbitals needed for accurate electronic wave functions of even neutral molecules?
Samuel R. Powell, Edward F. ValeevSynergistic Computational Approaches for Accelerated Drug Discovery: Integrating Quantum Mechanics, Statistical Thermodynamics, and Quantum Computing
Farzad Molani, Art E. ChoEnhanced quantum transport in bilayer two-dimensional materials
José Campos-Martínez, Marta I. HernándezOn the role of nuclear quantum effects on the stability of peptides
Jing Shen, Ming-Zheng Du, Dong H. Zhang et al.Comparing the latent features of universal machine-learning interatomic potentials
Sofiia Chorna, Davide Tisi, Cesare Malosso et al.Measurement and assignment of E-symmetry states in the 6010-6110 cm-1 and 8940-9150 cm-1 ranges of methane using optical frequency comb double-resonance spectroscopy
Adrian Hjältén, Vinicius Silva de Oliveira, Michael Rey et al.Characteristics of mono-, di-, and trivalent cations in electric double layers: a molecular dynamic investigation
Bowen Ai, Zekun Gong, Long Ma et al.Modulation of Electroosmotic Flow through Short Nanopores by Charged Exterior Surfaces
Chao Zhang, Xiaomei Zhang, Hongwen Zhang et al.Modulation of Ionic Current Rectification in Short Unipolar Nanopores
Hongwen Zhang, Long Ma, Di Liu et al.Spin Polarization from Circularly Polarized Light Induced Charge Transfer
Sindhana Pannir-Sivajothi, David T. LimmerNested State and Degradation Estimation of a Satellite Battery with In-flight Data
Linda Bolay, Omar Mendoza-Hernandez, Eiji Hosono et al.Fate of amine-based selenenyl sulfides during interaction with glutathione reductase: a molecular dynamics perspective
Vishnu Rama Chari, Raghu Nath Behera