Metatensor and metatomic: foundational libraries for interoperable atomistic machine learning
Filippo Bigi, Joseph W. Abbott, Philip Loche et al.
Chemical Physics papers — page 69
physics.chem-phBrowse archive
Assessing the Reliability of Truncated Coupled Cluster Wavefunction: Estimating the Distance from the Exact Solution
Ádám Ganyecz, Zsolt Benedek, Klára Petrov et al.LFaB: Low fidelity as Bias for Active Learning in the chemical configuration space
Vivin Vinod, Peter ZaspelGridFF: Efficient Simulation of Organic Molecules on Rigid Substrates
Indranil Mal, Milan Kočí, Paolo Nicolini et al.Reevaluating Anomalous Electric Fields at the Air-Water Interface: A Surface-Specific Spectroscopic Survey
Joseph C. Shirley, Zi Xuan Ng, Kuo-Yang Chiang et al.Clay Edges Are Dynamic Proton-conducting Networks Modulated by Structure and pH
Yixuan Feng, Xavier R. Advincula, Hongwei Fang et al.Re-Engineering Hematite: Synergistic Co-Doping Routes to Efficient Solar Water Splitting
Abdul Ahad Mamun, Muhammad Anisuzzaman TalukderImpact of ligand (OH) deformation on LuOH+ rovibrational spectra
Igor Kurchavov, Sergey Prosnyak, Leonid V. Skripnikov et al.A novel framework for disinfection analisys in drinking water networks
Daniele Laucelli, Lucia Vergine, Giuseppina Messa et al.Ground and low-lying excited state potential energy surfaces of diiodomethane in four dimensions
Yijue DingFundamental measure theory for predicting many-body correlation functions
Ilian Pihlajamaa, Teunike A. van de Pol, Liesbeth M. C. JanssenA Simple and Scalable Kernel Density Approach for Reliable Uncertainty Quantification in Atomistic Machine Learning
Daniel Willimetz, Lukáš GrajciarNumerically "exact" charge transport dynamics in a dissipative electron-phonon model rationalizing the success of the transient localization scenario
Veljko JankovićNonadiabatic force matching for alchemical free-energy estimation
Jorge L. Rosa-Raíces, David T. LimmerA particle view of many-body electronic structure with neural network wavefunction
Zichen Wang, Weizhong Fu, Zhe Li et al.Ion adsorption and zeta potential of hydrophobic interfaces
Yuki UematsuStatistical-Mechanical Theory on the Probability Distribution Function for the Net Charge of an Electrolyte Droplet
Yuki Uematsu, Keiju SudaDiffuse-Layer Capacitance at the Potential of Zero Charge in Binary Mixtures
Yuki UematsuGold-Standard Chemical Database 137 (GSCDB137): A diverse set of accurate energy differences for assessing and developing density functionals
Jiashu Liang, Martin Head-GordonTowards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
Niamh O'Neill, Benjamin X. Shi, William Baldwin et al.Enhanced Prediction of CO2 Solubility under Geological Conditions for CCUS via Improved Pitzer Parameters and Physics-Informed Machine Learning
Abdeldjalil Latrach, Lily Jackson, Minou RabieiQuantum Many-Body Simulations of Catalytic Metal Surfaces
Changsu Cao, Hung Q. Pham, Zhen Guo et al.How reactive is water at the nanoscale and how to control it?
Xavier R. Advincula, Yair Litman, Kara D. Fong et al.Computing Exchange Coupling constants in Transition metal complexes with Tensor Product Selected Configuration Interaction
Arnab Bachhar, Nicholas J. Mayhallaims-PAX: Parallel Active eXploration for the automated construction of Machine Learning Force Fields
Tobias Henkes, Shubham Sharma, Alexandre Tkatchenko et al.