Dataset Distillation for Machine Learning Force Field in Phase Transition Regime
Ruiyang Chen, Qingyuan Zhang, Ji Chen
Chemical Physics papers — page 32
physics.chem-phBrowse archive
Regio-Connectivity and Torsional Angle Effects on Singlet Fission and SOCT-ISC in Aza-BODIPY Dimers
Sophiya Goyal, S. Rajagopala ReddyThe correlation discrete variable representation revisited
Uwe MantheDefinitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space
Shiv Upadhyay, Agam Shayit, Tianyuan Zhang et al.Efficient Auxiliary-Field Quantum Monte Carlo using Isometric Tensor Hypercontraction
Maxine Luo, Victor Chen, Yu Wang et al.A new framework for atom-resolved decomposition of second-harmonic generation in nonlinear-optical crystals
YingXing Cheng, Congwei Xie, Zhihua Yang et al.VIANA: character Value-enhanced Intensity Assessment via domain-informed Neural Architecture
Luana P. Queiroz, Icaro S. C. Bernardes, Ana M. Ribeiro et al.A New Paradigm for Computational Chemistry
Raphael T. Husistein, Markus ReiherThermodynamics-Informed Accurate pKa Prediction and Protonation State Generation in PlayMolecule AI
Francesco Pesce, Stephen Farr, Gianni de FabritiisRole of anisotropic electronic friction in laser-driven hydrogen recombination on copper
Alexander Spears, Wojciech G. Stark, Reinhard J. MaurerStochastic GW with the Orthogonalized Projector Augmented Wave Method
Dimitri Bazile, Minh Nguyen, Yuji Kon et al.Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Potentials
Jonah Marks, Jonathon Vandezande, Joseph GomesTD: Time-Dependent Density Functional Theory with a Non-Aufbau Reference for near-degenerate states
Shuto Shibasaki, Fumiya Mohri, Takashi TsuchimochiGap edge eigenpairs from density matrix purification using moments of the Dirac distribution
Lionel Alexandre TruflandierShort-lived memory in multidimensional spectra encodes full signal evolution
Thomas Sayer, Ethan H. Fink, Zachary R. Wiethorn et al.Investigating the Electrochemical Double Layer with Quantum-Chemical Simulations and Implicit Solvation Models
Alessandro Mangiameli, Christopher J. SteinLocal thermal probe in a one-dimensional chain: An efficient dissipaton-based approach
Hao-Yang Qi, Zi-Fan Zhu, Yao Wang et al.GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules
Zehao Zhou, Xiaojie Wu, Yanheng Li et al.Electronic Collective Variables for Chemical Reactions
YaoKun Lei, Yi Isaac YangOptical frequency comb Fourier transform spectroscopy of the CH279Br81Br, CH279Br2, and CH281Br2 isotopologues in the 1180-1210 cm-1 region
Ibrahim Sadiek, Aleksandr A. Balashov, Adrian Hjältén et al.Generative Chemical Language Models for Energetic Materials Discovery
Andrew Salij, R. Seaton Ullberg, Megan C. Davis et al.Hunting for quantum advantage in electronic structure calculations is a highly non-trivial task
Örs Legeza, Andor Menczer, Miklós Antal Werner et al.Path Integral Methods in Atomistic Modelling: An Introduction
Michele Ceriotti, David E. Manolopoulos, Thomas E. Markland et al.A reduced-cost two-component relativistic equation-of-motion coupled cluster method for the double electron attachment problem
Sujan Mandal, Tamoghna Mukhopadhyay, Achintya Kumar DuttaEnhancing Spin Coherence of Optically-Addressed Molecular Qubit by Nuclear Spin Hyperpolarization
Boning Li, Patrick Hautle, Duhan Zhang et al.