Maximum propagation speed and Cherenkov effect in optical phonon transport through periodic molecular chains
Alexander L. Burin, Igor V. Parshin, Igor V. Rubtsov
Chemical Physics papers — page 187
physics.chem-phBrowse archive
A multi-state mapping approach to surface hopping
Johan E. Runeson, David E. ManolopoulosA photo-mechanical coupling theory for photoisomerization hydrogel considering the distribution state of molecular chains
Xinyu Liu, Qingsheng Yang, Wei RaoFrustrated hops in Ring Polymer Surface Hopping: Real-time dynamics and detailed balance
Dil K. Limbu, Farnaz A. ShakibAn ab initio correction vector restricted active space approach to the L-edge XAS and 2p3d RIXS spectra of transition metal clusters
Seunghoon Lee, Huanchen Zhai, Garnet Kin-Lic ChanReproducing Reaction Route Map on the Shape Space from its Quotient by Complete Nuclear Permutation-Inversion group
Hiroshi Teramoto, Takuya Saito, Masamitsu Aoki et al.DFT+U Type Strong Correlation Functional Derived from Multiconfigurational Wavefunction Theory
Benjamin G. JaneskoHF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates
Peter M. Felker, Zlatko BačićApproximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory
David B. Williams-Young, Stephen Yuwono, A. Eugene DePrince et al.Steady state effects introduced by local relaxation modes on J-driven DNP-enhanced NMR
Maria Grazia Concilio, Lucio FrydmanQuantum Dynamics of Photoactive Transition Metal Complexes. A Case Study of Model Reduction
Olga Bokareva, Oliver KühnHow Quantum is the Resonance Behavior in Vibrational Polariton Chemistry?
Marit R. Fiechter, Johan E. Runeson, Joseph E. Lawrence et al.Multireference protonation energetics of a dimeric model of nitrogenase iron-sulfur clusters
Huanchen Zhai, Seunghoon Lee, Zhi-Hao Cui et al.Hammett-Inspired Product Baseline for Data-efficient -ML in Chemical Space
V. Diana Rakotonirina, Marco Bragato, Guido Falk von Rudorff et al.Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations
Maria Hellgren, Lucas BaguetA Nanocar and Rotor in One Molecule
K. H. Au-Yeung, S. Sarkar, T. Kühne et al.Predictive ability comparison of different versions of some well known degree dependent topological indices
A. Bharali, Mohammad Essa Nazari, Amanullah NabaviMulticonfigurational quantum chemistry: The CASPT2 method
Stefano Battaglia, Ignacio Fdez. Galván, Roland LindhN-Representability Violations in Truncated Equation-of-Motion Coupled-Cluster Methods
Stephen H. Yuwono, A. Eugene DePrinceTime-Dependent Equation-of-Motion Coupled-Cluster Simulations with a Defective Hamiltonian
Stephen H. Yuwono, Brandon C. Cooper, Tianyuan Zhang et al.Graph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and Forces
Jonas Busk, Mikkel N. Schmidt, Ole Winther et al.Reactions of Acetonitrile with Trapped, Translationally Cold Acetylene Cations
O. A. Krohn, K. J. Catani, S. P. Sundar et al.Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworks
Zoé Faure Beaulieu, Thomas C. Nicholas, John L. A. Gardner et al.Surface characterisation of template-synthesised multi-walled carbon nanotubes
M. -R. Babaa, E. Mcrae, Sandrine Delpeux et al.KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory
Roman Remme, Tobias Kaczun, Maximilian Scheurer et al.