Evidence for supramolecular dynamics of non-hydrogen bonding polar van der Waals liquids
Shalin Patil, Catalin Gainaru, Roland Böhmer et al.
Chemical Physics papers — page 82
physics.chem-phBrowse archive
Foundations of the ionization potential condition for localized electron removal in density functional theory
Guy Ohad, María Camarasa-Gómez, Jeffrey B. Neaton et al.Static Electric Dipole Polarizability and Hyperpolarizability Tensors from Mean-Field Cavity Quantum Electrodynamics Approaches
A. Eugene DePrince, Stephen H. YuwonoPySEQM 2.0: Accelerated Semiempirical Excited State Calculations on Graphical Processing Units
Vishikh Athavale, Nikita Fedik, William Colglazier et al.Simulation of pulsed dynamic nuclear polarization in the steady state
Shebha Anandhi Jegadeesan, Yujie Zhao, Graham M. Smith et al.Comparison of water models for structure prediction
Bálint Soczó, Ildikó PethesTransparent and heat-insulation bionic hydrogel-based smart window system for long-term cooling and waste heat collection
Qianwang Ye, Hanqing Dai, Yukun Yan et al.Bubble-Burst Synthesis of Ammonia, Amino Acids, and Urea Under Ambient, Catalyst-Free Conditions
Jerome J. Cuomo, Ian Goodall, C. Richard Guarnieri et al.A theory for diffusion-controlled reactions within nonequilibrium steady states
Seokjin Moon, David T. LimmerMachine-Learned Potentials for Solvation Modeling
Roopshree Banchode, Surajit Das, Shampa Raghunathan et al.Machine Learning Interatomic Potentials: library for efficient training, model development and simulation of molecular systems
Christoph Brunken, Olivier Peltre, Heloise Chomet et al.Thermophysical Properties and Phase Behavior of CO2 with Impurities: Insight from Molecular Simulations
Darshan Raju, Mahinder Ramdin, Thijs J. H. VlugtSolvated electrons in polar liquids as epsilon-near-zero materials tunable in the terahertz frequency range
Matthias Runge, Michael Woerner, Denys I. Bondar et al.Apax: A Flexible and Performant Framework For The Development of Machine-Learned Interatomic Potentials
Moritz René Schäfer, Nico Segreto, Fabian Zills et al.Dissecting Exciton-Polariton Transport in Organic Molecular Crystals: Emerging Conductivity Assisted by Intermolecular Vibrational Coupling
Guangming Liu, Hsing-Ta ChenPropMolFlow: Property-Guided Molecule Generation with Geometry-Complete Flow Matching
Cheng Zeng, Jirui Jin, Connor Ambrose et al.Kernel Ridge Regression for conformer ensembles made easy with Structured Orthogonal Random Features
Konstantin KarandashevDynamical Data for More Efficient and Generalizable Learning: A Case Study in Disordered Elastic Networks
Salman N. Salman, Sergey A. Shteingolts, Ron Levie et al.Reactive molecular dynamics approach to PFAS plasma oxidation in water
Axel Richard, Pascal Brault, Nicolas Froloff et al.Quantum Dynamics Predicts Coherent Oscillatory Behavior in the Early-times of a Photoisomerization Reaction
Mohammad Aarabi, Emanuele Marsili, Massimo Olivucci et al.A Cavity-Enhanced Spectroscopist's Lens on Molecular Polaritons
Alexander M. McKillop, Marissa L. WeichmanTheoretical Study of Charge Transport Properties of Curved PAH Organic Semiconductors
Hengyu Jin, Xiaoqi Sun, Guiya Qin et al.Transcorrelated Methods for Multireference Problems
J. Philip Haupt, Evelin M. C. Christlmaier, Pablo López Ríos et al.Sublimation of orientated amino acid films for reliable, amplified piezoelectric performance
Ciaran O Malley, Muhammad Usaid Memon, Krishna Hari et al.Triplets in the cradle: ultrafast dynamics in a cyclic disulfide
James Merrick, Lewis Hutton, Joseph C. Cooper et al.