Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy‐based fragmentation method
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26828
Abstract: The generalized energy‐based fragmentation (GEBF) approach is extended to facilitate ab initio investigations of structures, lattice energies, vibrational spectra and 1H NMR chemical shifts of ionic crystals and condensed‐phase ionic liquids (ILs) with the periodic… read more here.
Keywords: pbc gebf; ionic crystals; gebf approach; condensed phase ... See more keywords
From clusters to condensed phase – FT IR studies of water
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2016.12.037
Abstract: Abstract Intermolecular hydrogen bonding, which is formed between water molecules in the condensed state, causes a variety of unique properties of liquid water. In this paper the results of experimental FT IR studies of water… read more here.
Keywords: clusters condensed; phase; water; studies water ... See more keywords
Coherence Spectroscopy in the Condensed Phase: Insights into Molecular Structure, Environment, and Interactions.
Sign Up to like & getrecommendations! Published in 2017 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.7b00369
Abstract: The role of coherences, or coherently excited superposition states, in complex condensed-phase systems has been the topic of intense interest and debate for a number of years. In many cases, coherences have been utilized as… read more here.
Keywords: condensed phase; coherence; spectroscopy; molecular structure ... See more keywords
Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00086
Abstract: Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-range (LR) limit of electronic interactions is set to the exact exchange have been shown to correct the tendency of traditional density functional theory (DFT)… read more here.
Keywords: range; triplet; range separated; polarizable continuum ... See more keywords
Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00811
Abstract: Semiempirical methods like density functional tight-binding (DFTB) allow extensive phase space sampling, making it possible to generate free energy surfaces of complex reactions in condensed-phase environments. Such a high efficiency often comes at the cost… read more here.
Keywords: neural network; dftb; methodology; condensed phase ... See more keywords
Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00029
Abstract: We present the extension of the Sum of Interactions Between Fragments Ab initio Computed (SIBFA) many-body polarizable force field to condensed-phase molecular dynamics (MD) simulations. The quantum-inspired SIBFA procedure is grounded on simplified integrals obtained… read more here.
Keywords: many body; body polarizable; condensed phase; sibfa many ... See more keywords
Balancing Group I Monatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c01380
Abstract: Molecular dynamics (MD) simulations are a commonly used method for investigating molecular behavior at the atomic level. Achieving reliable MD simulation results necessitates the use of an accurate force field. In the present work, we… read more here.
Keywords: condensed phase; compound; force field; ion ... See more keywords
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.5c01377
Abstract: Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the electronic structure… read more here.
Keywords: water; condensed phase; accuracy; coupled cluster ... See more keywords
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b01167
Abstract: By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the underlying electronic structure in… read more here.
Keywords: large scale; theory; density; scale condensed ... See more keywords
Efficient Electrocatalytic Switching of Azoheteroarenes in the Condensed Phases.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c06359
Abstract: Azo-based photoswitches have shown promise as molecular solar-thermal (MOST) materials due to their ability to store energy in their metastable Z isomeric form. The energy is then released, in the form of heat, upon photoisomerization… read more here.
Keywords: phase; energy; electrocatalytic switching; efficient electrocatalytic ... See more keywords
Unbuckling the 18-Crown-6 Ether Belt Around Metal Ions: Forging the Connection to the Condensed Phase.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.4c12036
Abstract: Crown ethers are central to supramolecular chemistry, recognizing and binding specific ions in solution. The most well-known, 18-Crown-6 (18C6), preferentially captures K+ in an aqueous solution, while gas phase binding of 18C6 with alkali metal… read more here.
Keywords: ether belt; crown ether; metal ions; condensed phase ... See more keywords