Showing 61–80 of 169 results
/ Date/ Name
Apr 11, 2023Neural network Gaussian processes as efficient models of potential energy surfaces for polyatomic moleculesMar 24, 2023Wave-Packet Surface Propagation for Light-Induced Molecular DissociationMar 10, 2023A Parallel, Distributed Memory Implementation of the Adaptive Sampling Configuration Interaction MethodMar 7, 2023Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small MoleculesFeb 25, 2023Complexity of Many-Body Interactions in Transition Metals via Machine-Learned Force Fields from the TM23 Data SetFeb 15, 2023Multimap targeted free energy estimationFeb 14, 2023Statistically Optimal Force Aggregation for Coarse-Graining Molecular DynamicsJan 18, 2023Hierarchical Clifford transformations to reduce entanglement in quantum chemistry wavefunctionsNov 23, 2022Supervised Pretraining for Molecular Force Fields and Properties PredictionOct 31, 2022Laboratory and astronomical discovery of magnesium dicarbide, MgC$_2$Sep 1, 2022Why Ultrafast Photo-induced CO Desorption Dominates over Oxidation on Ru(0001)Aug 31, 2022Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and Projector Augmented-wave methodsApr 26, 2022Electric-field-controlled cold dipolar collisions between trapped CH$_3$F moleculesApr 26, 2022Charge gradients around dendritic voids cause nanoscale inhomogeneities in liquid waterMar 17, 2022Electronic excited states in deep variational Monte CarloFeb 22, 2022Quantum Gaussian process model of potential energy surface for a polyatomic moleculeJan 28, 2022Using hyper-optimized tensor networks and first-principles electronic structure to simulate experimental properties of the giant {Mn84} torusDec 30, 2021Geometric quantum adiabatic methods for quantum chemistryDec 8, 2021Nature of the bonded-to-atomic transition in liquid silica to TPa pressuresNov 17, 2021Real-Time Feedback-Driven Single-Particle Tracking: A Survey and Perspective