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Improved Density Dependent Correction for the Description of London Dispersion Forces
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Quantum Effects on the Diffusivity of Hydrogen Isotopes in Zeolites
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c00936openalex-snapshot
Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c03243openalex-snapshot
Differences in Molecular Adsorption Emanating from the (2 × 1) Reconstruction of Calcite(104)
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c03722openalex-snapshot
Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c02058openalex-snapshot
Phenol as a Tethering Group to Gold Surfaces: Stark Response and Comparison to Benzenethiol
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c03075openalex-snapshot
Excitonic Effects of the Excited-State Photocatalytic Reaction at the Molecule/Metal Oxide Interface
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c01188openalex-snapshot
How Morphological Descriptors Capture the Stability Order in Palladium Nanoparticles
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6b00916openalex-snapshot
Failure of Density Functional Dispersion Correction in Metallic Systems and Its Possible Solution Using a Modified Many-Body Dispersion Correction
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b01634openalex-snapshot
DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b01855openalex-snapshot
Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr3
inferred← citeshttps://doi.org/10.1021/acs.langmuir.3c01882openalex-snapshot
Ab Initio Screening of Divalent Cations for CH4, CO2, H2, and N2 Separations in Chabazite Zeolite
inferred← citeshttps://doi.org/10.1021/acsaem.6c01749openalex-snapshot
All-Inorganic Metal-Halide Perovskite Epitaxy: CsSnI3/Ag(100) at the Atomic Scale
inferred← citeshttps://doi.org/10.1021/acsami.1c17770openalex-snapshot
Graphene Field Effect Transistors: A Sensitive Platform for Detecting Sarin
inferred← citeshttps://doi.org/10.1021/acsami.8b20000openalex-snapshot
Toward Understanding the Kinetics of CO2 Capture on Sodium Carbonate
inferred← citeshttps://doi.org/10.1021/acsaom.4c00260openalex-snapshot
Polymorphism Steered Thermochromism in a Sulfonamide
inferred← citeshttps://doi.org/10.1021/acscatal.4c00736openalex-snapshot
Importance of Dynamic Effects in Isobutanol to Linear Butene Conversion Catalyzed by Acid Zeolites Assessed by AIMD
inferred← citeshttps://doi.org/10.1021/acsnano.5c05845openalex-snapshot
Sidestepping Intermolecular Hydrogen Bonds: How Single Water Molecules Adsorb and Assemble on the Calcite(104)–(2 × 1) Surface
inferred← citeshttps://doi.org/10.1021/acsomega.0c04822openalex-snapshot
Encapsulation of Highly Volatile Fragrances in Y Zeolites for Sustained Release: Experimental and Theoretical Studies
inferred← citeshttps://doi.org/10.1021/acsomega.8b00485openalex-snapshot
Few-Layer PdSe2 Sheets: Promising Thermoelectric Materials Driven by High Valley Convergence
inferred← citeshttps://doi.org/10.1021/acsomega.8b03271openalex-snapshot
Water Splitting Reaction at Polar Lithium Niobate Surfaces
inferred← citeshttps://doi.org/10.1021/acsorginorgau.5c00096openalex-snapshot
Modeling 2D van der Waals Materials with Homonuclear Bonds of Main Group Cations
inferred← citeshttps://doi.org/10.1021/ar500144sopenalex-snapshot
Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond
inferred← citeshttps://doi.org/10.1021/jacs.9b11589openalex-snapshot
uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding
inferred← citeshttps://doi.org/10.1021/jp501237copenalex-snapshot
DFT-D3 Study of Some Molecular Crystals
inferred← citeshttps://doi.org/10.1021/jz5012934openalex-snapshot
Role of Dispersive Interactions in Determining Structural Properties of Organic–Inorganic Halide Perovskites: Insights from First-Principles Calculations
inferred← citeshttps://doi.org/10.1038/s41467-024-48581-xopenalex-snapshot
Disentangling the effects of structure and lone-pair electrons in the lattice dynamics of halide perovskites
inferred← citeshttps://doi.org/10.1038/s41467-025-68072-xopenalex-snapshot
Ferroelectric switching of interfacial dipoles in α-RuCl3/graphene heterostructure
inferred← citeshttps://doi.org/10.1038/s41524-022-00885-6openalex-snapshot
High-throughput design of functional-engineered MXene transistors with low-resistive contacts
inferred← citeshttps://doi.org/10.1038/s41524-025-01631-4openalex-snapshot
TiSe2 is a band insulator created by lattice fluctuations, not an excitonic insulator
inferred← citeshttps://doi.org/10.1038/s41598-020-71624-4openalex-snapshot
Topologization of β-antimonene on Bi2Se3 via proximity effects
inferred← citeshttps://doi.org/10.1038/s41598-025-95955-2openalex-snapshot
Formation mechanism of the (2 × 1) reconstruction of calcite (104)
inferred← citeshttps://doi.org/10.1038/s41699-025-00531-xopenalex-snapshot
Ferroelectricity in van der Waals multilayers via interfacial polarization engineering
inferred← citeshttps://doi.org/10.1038/s42004-023-00918-1openalex-snapshot
Interplay between alkali-metal cations and silanol sites in nanosized CHA zeolite and implications for CO2 adsorption
inferred← citeshttps://doi.org/10.1038/s42004-023-01072-4openalex-snapshot
On–off conduction photoswitching in modelled spiropyran-based metal-organic frameworks
inferred← citeshttps://doi.org/10.1038/srep36108openalex-snapshot
Establishing the limits of efficiency of perovskite solar cells from first principles modeling
inferred← citeshttps://doi.org/10.1039/c3cp53590hopenalex-snapshot
Effects of atomic scale roughness at metal/insulator interfaces on metal work function
inferred← citeshttps://doi.org/10.1039/c6cp05015hopenalex-snapshot
Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT study
inferred← citeshttps://doi.org/10.1039/c6ra05507aopenalex-snapshot
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
inferred← citeshttps://doi.org/10.1039/c7cp05562eopenalex-snapshot
Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics study
inferred← citeshttps://doi.org/10.1039/c7nr08413gopenalex-snapshot
Band alignments and heterostructures of monolayer transition metal trichalcogenides MX 3 (M = Zr, Hf; X = S, Se) and dichalcogenides MX 2 (M = Tc, Re; X=S, Se) for solar applications
inferred← citeshttps://doi.org/10.1039/c8cp05263hopenalex-snapshot
Bare versus protected tetrairidium clusters by density functional theory
inferred← citeshttps://doi.org/10.1039/c8ta11685gopenalex-snapshot
Amphoteric behavior of hydrogen ( H +1 and H −1 ) in complex hydrides from van der Waals interaction-including ab initio calculations
inferred← citeshttps://doi.org/10.1039/c9cs00060gopenalex-snapshot
Theory and practice of modeling van der Waals interactions in electronic-structure calculations
inferred← citeshttps://doi.org/10.1039/c9dt04272eopenalex-snapshot
A theoretical indicator of transition-metal nanoclusters applied in the carbon nanotube nucleation process: a DFT study
inferred← citeshttps://doi.org/10.1039/c9me00015aopenalex-snapshot
Ab initio screening of cation-exchanged zeolites for biofuel purification
inferred← citeshttps://doi.org/10.1039/c9nr06069copenalex-snapshot
Temperature, strain and charge mediated multiple and dynamical phase changes of selenium and tellurium
inferred← citeshttps://doi.org/10.1039/c9ra01983aopenalex-snapshot
New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 2. Linear-scaling computational algorithms and parallelization
inferred← citeshttps://doi.org/10.1039/c9ra03003dopenalex-snapshot
New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy
inferred← citeshttps://doi.org/10.1039/d0ce01433hopenalex-snapshot
Structural diversity in conducting bilayer salts (CNB-EDT-TTF) 4 A
inferred← citeshttps://doi.org/10.1039/d0cp00394hopenalex-snapshot
Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites
inferred← citeshttps://doi.org/10.1039/d0cp00502aopenalex-snapshot
Extension and evaluation of the D4 London-dispersion model for periodic systems
inferred← citeshttps://doi.org/10.1039/d0cp02896gopenalex-snapshot
Effects of compositional engineering and surface passivation on the properties of halide perovskites: a theoretical understanding
inferred← citeshttps://doi.org/10.1039/d1cp02001copenalex-snapshot
Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds
inferred← citeshttps://doi.org/10.1039/d1me00149copenalex-snapshot
Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations
inferred← citeshttps://doi.org/10.1039/d2cp00553kopenalex-snapshot
Adsorption of NO, NO 2 and H 2 O in divalent cation faujasite type zeolites: a density functional theory screening approach
inferred← citeshttps://doi.org/10.1039/d2cp02663eopenalex-snapshot
Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface
inferred← citeshttps://doi.org/10.1039/d2tc02253bopenalex-snapshot
Understanding the structure-band gap relationship in SrZrS 3 at elevated temperatures: a detailed NPT MD study
inferred← citeshttps://doi.org/10.1039/d3me00044copenalex-snapshot
A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO 2 and H 2 O
inferred← citeshttps://doi.org/10.1039/d3nr05585jopenalex-snapshot
Atomic structure and water arrangement on K-feldspar microcline (001)
inferred← citeshttps://doi.org/10.1039/d3ra00205eopenalex-snapshot
Vacancy impacts on electronic and mechanical properties of MX2 (M = Mo, W and X = S, Se) monolayers
inferred← citeshttps://doi.org/10.1039/d4cy00548aopenalex-snapshot
Machine learning thermodynamic perturbation theory offers accurate activation free energies at the RPA level for alkene isomerization in zeolites
inferred← citeshttps://doi.org/10.1039/d4dd00312hopenalex-snapshot
Digital workflow optimization of van der Waals methods for improved halide perovskite solar materials
inferred← citeshttps://doi.org/10.1039/d4nr05503aopenalex-snapshot
Challenges and strategies for first-principles simulations of two-dimensional magnetic phenomena
inferred← citeshttps://doi.org/10.1039/d5cp01796copenalex-snapshot
Water desorption from microcline (001): insights into the first water layer
inferred← citeshttps://doi.org/10.1039/d5cp01885dopenalex-snapshot
Insights into polarized Raman, infrared, and dielectric spectra of lead-free (Na 0.5 Bi 0.5 )ZrO 3 : a density functional theoretical investigation
inferred← citeshttps://doi.org/10.1039/d5cp04169dopenalex-snapshot
CO 2 , N 2 and H 2 adsorption in Zn 2+ -containing zeolites and metal–organic frameworks
inferred← citeshttps://doi.org/10.1039/d5nr01077bopenalex-snapshot
Single-layer CrI 2 as a magnetic semiconductor: a detailed first-principles study
inferred← citeshttps://doi.org/10.1039/d5sc02736eopenalex-snapshot
Revealing the photocatalytic dissociation of water molecules on rutile TiO 2 surface via hybrid functional based linear response time-dependent density functional theory
inferred← citeshttps://doi.org/10.1063/1.4890003openalex-snapshot
Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning
inferred← citeshttps://doi.org/10.1063/1.4905125openalex-snapshot
Sensing polarization effects through the analysis of the effective C6 dispersion coefficients in NaCl solutions
inferred← citeshttps://doi.org/10.1063/1.4941333openalex-snapshot
On the structure of crystalline and molten cryolite: Insights from the ab initio molecular dynamics in NpT ensemble
inferred← citeshttps://doi.org/10.1063/1.4954659openalex-snapshot
A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite
inferred← citeshttps://doi.org/10.1063/1.4962188openalex-snapshot
Lattice energies of molecular solids from the random phase approximation with singles corrections
inferred← citeshttps://doi.org/10.1063/1.4981528openalex-snapshot
Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations
inferred← citeshttps://doi.org/10.1063/1.4984048openalex-snapshot
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
inferred← citeshttps://doi.org/10.1063/1.4993215openalex-snapshot
Extension of the D3 dispersion coefficient model
inferred← citeshttps://doi.org/10.1063/1.4997233openalex-snapshot
An ab initio study of the electronic structure of indium and gallium chalcogenide bilayers
inferred← citeshttps://doi.org/10.1063/1.5030539openalex-snapshot
Comparative study of structural and electronic properties of GaSe and InSe polytypes
inferred← citeshttps://doi.org/10.1063/1.5085394openalex-snapshot
Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO2 and AlPO4 frameworks
inferred← citeshttps://doi.org/10.1063/1.5086541openalex-snapshot
Structure and binding in halide perovskites: Analysis of static and dynamic effects from dispersion-corrected density functional theory
inferred← citeshttps://doi.org/10.1063/1.5123425openalex-snapshot
Efficient and accurate description of adsorption in zeolites
inferred← citeshttps://doi.org/10.1063/5.0015133openalex-snapshot
Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries
inferred← citeshttps://doi.org/10.1063/5.0037157openalex-snapshot
New atoms-in-molecules dispersion models for use in ab initio derived force fields
inferred← citeshttps://doi.org/10.1063/5.0050993openalex-snapshot
Requirements for an accurate dispersion-corrected density functional
inferred← citeshttps://doi.org/10.1063/5.0142465openalex-snapshot
Many-body dispersion in model systems and the sensitivity of self-consistent screening
inferred← citeshttps://doi.org/10.1063/5.0164156openalex-snapshot
Flexibility and anisotropy of MX3 (M = Zr, Hf; X = S, Se): New semiconductors with high photovoltaic performance
inferred← citeshttps://doi.org/10.1063/5.0174232openalex-snapshot
Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
inferred← citeshttps://doi.org/10.1063/5.0185319openalex-snapshot
Investigating the role of dispersion corrections and anharmonic effects on the phase transition in SrZrS3: A systematic analysis from AIMD free energy calculations
inferred← citeshttps://doi.org/10.1063/5.0204064openalex-snapshot
Ab initio dispersion potentials based on physics-based functional forms with machine learning
inferred← citeshttps://doi.org/10.1063/5.0218769openalex-snapshot
Unveiling unconventional CH4–Xe compounds and their thermodynamic properties at extreme conditions
inferred← citeshttps://doi.org/10.1063/5.0273079openalex-snapshot
Anisotropic interlayer force fields for van der Waals interfaces: Development and applications
inferred← citeshttps://doi.org/10.1063/5.0295193openalex-snapshot
Memristors from vertically aligned transition metal dichalcogenide films: Computational screening study
inferred← citeshttps://doi.org/10.1073/pnas.1811569115openalex-snapshot
Faraday cage screening reveals intrinsic aspects of the van der Waals attraction
inferred← citeshttps://doi.org/10.1088/0953-8984/27/41/415502openalex-snapshot
Comparative study of van der Waals corrections to the bulk properties of graphite
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