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Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn–Sham Density Functional Theory

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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

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Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials

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Can (semi)local density functional theory account for the London dispersion forces?

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Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290)

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CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes

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Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections

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van der Waals Molecules III: Introduction

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Accurate ab Initio Binding Energies of the Benzene Dimer

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The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking

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Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory

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Quinoline alkaloids as intercalative topoisomerase inhibitors

inferred← citeshttps://doi.org/10.1007/s00894-014-2439-6openalex-snapshot

Theoretical investigation on the selective detection of SO2 molecule by AlN nanosheets

inferred← citeshttps://doi.org/10.1007/s00894-016-3085-yopenalex-snapshot

On the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents

inferred← citeshttps://doi.org/10.1007/s00894-020-04430-4openalex-snapshot

Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane

inferred← citeshttps://doi.org/10.1007/s00894-022-05351-0openalex-snapshot

Carbazole-based donor materials with enhanced photovoltaic parameters for organic solar cells and hole-transport materials for efficient perovskite solar cells

inferred← citeshttps://doi.org/10.1007/s10570-013-0071-8openalex-snapshot

Anisotropy of the elastic properties of crystalline cellulose Iβ from first principles density functional theory with Van der Waals interactions

inferred← citeshttps://doi.org/10.1007/s10593-014-1493-4openalex-snapshot

A Theoretical Structural Study of Isoniazid Complexes with Thiotriazoline

inferred← citeshttps://doi.org/10.1007/s10904-025-03986-zopenalex-snapshot

Elucidating the Adsorption of Cytosine (C4H5N3O) Nucleobase on the Surface of MoSe2 Nanosheets Decorated with Os Atoms: Applications to DNA Biosensors

inferred← citeshttps://doi.org/10.1007/s11082-026-08991-1openalex-snapshot

Weighing the photovoltaic potential of thiazolothiazole-based non-fullerene acceptors as organic solar cell precursors

inferred← citeshttps://doi.org/10.1007/s11224-012-0185-xopenalex-snapshot

A theoretical study on the structure and hygroscopicity of ammonium dinitramide

inferred← citeshttps://doi.org/10.1007/s11224-014-0449-8openalex-snapshot

A computational study of proton transfer and solvent effect on nitroamino[1,3,5]triazine-based ammonium energetic salts

inferred← citeshttps://doi.org/10.1007/s11224-015-0616-6openalex-snapshot

Study of noncovalent interactions of end-caped sulfur-doped carbon nanotubes using DFT, QTAIM, NBO and NCI calculations

inferred← citeshttps://doi.org/10.1007/s11356-020-08615-5openalex-snapshot

Mesoporous silica synthesized from natural local kaolin as an effective adsorbent for removing of Acid Red 337 and its application in the treatment of real industrial textile effluent

inferred← citeshttps://doi.org/10.1007/s11581-011-0606-7openalex-snapshot

Prediction of binding bond energy between phosphorous-based ionic liquids and CO2. Assessment of the CO2–anion interactions

inferred← citeshttps://doi.org/10.1007/s11696-026-04822-5openalex-snapshot

End-capped engineering of benzothiadiazole (BTD3) for enhanced photovoltaic applications: a computational study

inferred← citeshttps://doi.org/10.1007/s12039-015-0832-zopenalex-snapshot

Theoretical studies on the stability of the salts formed by DTDO with HNO 3 and HN(NO 2 ) 2

inferred← citeshttps://doi.org/10.1007/s42452-026-08739-2openalex-snapshot

Hydrogen separation from carbon dioxide using [EMIm]-based ionic liquid solvents

inferred← citeshttps://doi.org/10.1007/s42995-025-00294-wopenalex-snapshot

Impact of dispersion correction in DFT-enhanced anisotropic NMR for stereochemical elucidation of flexible marine natural products

inferred← citeshttps://doi.org/10.1016/b978-0-12-374396-1.00002-7openalex-snapshot

Electronic Structure of Organic Materials Investigated by Quantum Chemical Calculations

inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00012-8openalex-snapshot

Noncovalent Interactions in Molecular Crystals

inferred← citeshttps://doi.org/10.1016/b978-0-12-816751-9.00015-5openalex-snapshot

Computational modeling for bionanocomposites

inferred← citeshttps://doi.org/10.1016/j.actamat.2026.121983openalex-snapshot

Disorder viscosity correction approach to calculate spinodal temperature and wavelength

inferred← citeshttps://doi.org/10.1016/j.apsusc.2018.05.115openalex-snapshot

A study of the most condensed configuration of oxocarbon molecule adsorption on graphene surface: A first-principle investigation

inferred← citeshttps://doi.org/10.1016/j.apsusc.2021.150603openalex-snapshot

Evaluation of silicon tetrahalide precursors for low-temperature thermal atomic layer deposition of silicon nitride

inferred← citeshttps://doi.org/10.1016/j.bios.2018.01.028openalex-snapshot

Theoretical and experimental study for the biomimetic recognition of levothyroxine hormone on magnetic molecularly imprinted polymer

inferred← citeshttps://doi.org/10.1016/j.carbon.2022.07.011openalex-snapshot

Spin-polarized hybrid states in epitaxially-aligned and rotated graphene on cobalt

inferred← citeshttps://doi.org/10.1016/j.cbi.2022.110130openalex-snapshot

Characterization of the binding interaction between atrazine and human serum albumin: Fluorescence spectroscopy, molecular dynamics and quantum biochemistry

inferred← citeshttps://doi.org/10.1016/j.cej.2021.130794openalex-snapshot

Synergistic inhibition effects of hydrophilic monomeric substances on CH4 hydrate as revealed by experimental and computational approaches

inferred← citeshttps://doi.org/10.1016/j.chemphys.2007.07.001openalex-snapshot

A comparative study of single reference correlation methods of the coupled-pair type

inferred← citeshttps://doi.org/10.1016/j.chemphys.2007.09.027openalex-snapshot

Theoretical energetic and vibrational analysis of amide-templated pseudorotaxanes

inferred← citeshttps://doi.org/10.1016/j.chemphys.2008.02.036openalex-snapshot

The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states

inferred← citeshttps://doi.org/10.1016/j.chemphys.2018.07.014openalex-snapshot

Resolving the excited state relaxation dynamics of guanosine monomers and hydrogen-bonded homodimers in chloroform solution

inferred← citeshttps://doi.org/10.1016/j.chemphys.2019.03.020openalex-snapshot

Examination of properties of nanocages (B18N18 and B18P18) as anode electrodes in metal-ion batteries

inferred← citeshttps://doi.org/10.1016/j.chphi.2023.100199openalex-snapshot

Interaction of bases and base pairs with polycyclic aromatic hydrocarbons as finite size model of graphene

inferred← citeshttps://doi.org/10.1016/j.commatsci.2013.05.014openalex-snapshot

Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene

inferred← citeshttps://doi.org/10.1016/j.commatsci.2015.07.004openalex-snapshot

Large-scale ab initio simulations based on systematically improvable atomic basis

inferred← citeshttps://doi.org/10.1016/j.comptc.2011.01.008openalex-snapshot

Conformational equilibrium in alanine: Focal-point analysis and ab initio limit

inferred← citeshttps://doi.org/10.1016/j.comptc.2011.03.049openalex-snapshot

DFT study of DNA sequence dependence at the level of dinucleoside monophosphates

inferred← citeshttps://doi.org/10.1016/j.comptc.2011.12.027openalex-snapshot

Self-consistent addition of an atomic charge dependent hydrogen-bonding correction function

inferred← citeshttps://doi.org/10.1016/j.comptc.2012.04.024openalex-snapshot

Adsorption of methane on carbon models of coal surface studied by the density functional theory including dispersion correction (DFT-D3)

inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113238openalex-snapshot

Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell

inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114475openalex-snapshot

Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics

inferred← citeshttps://doi.org/10.1016/j.cplett.2007.07.068openalex-snapshot

A theoretical investigation of the hydrated glycine cation energetics and structures

inferred← citeshttps://doi.org/10.1016/j.cplett.2008.02.110openalex-snapshot

Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers

inferred← citeshttps://doi.org/10.1016/j.cplett.2009.04.040openalex-snapshot

π–π Interaction energies in monosubstituted-benzene dimers in parallel- and antiparallel-displaced conformations

inferred← citeshttps://doi.org/10.1016/j.cplett.2009.07.054openalex-snapshot

Sequence-dependent proton-transfer reaction in stacked GC pair II: The origin of stabilities of proton-transfer products

inferred← citeshttps://doi.org/10.1016/j.cplett.2009.08.038openalex-snapshot

Conformational equilibrium in glycine: Focal-point analysis and ab initio limit

inferred← citeshttps://doi.org/10.1016/j.cplett.2010.04.034openalex-snapshot

Alkane dimers interaction: A semi-local MGGA functional study

inferred← citeshttps://doi.org/10.1016/j.cplett.2013.02.061openalex-snapshot

Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2′-bithiophene dimer

inferred← citeshttps://doi.org/10.1016/j.cplett.2013.05.064openalex-snapshot

π-Stacked polyphenolic dimers: A case study using dispersion-corrected methods

inferred← citeshttps://doi.org/10.1016/j.cplett.2018.01.005openalex-snapshot

Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1)

inferred← citeshttps://doi.org/10.1016/j.diamond.2023.110157openalex-snapshot

Adsorption elucidation of amino acids on diamond-like carbon coatings for biomedical applications using dispersion-corrected DFT

inferred← citeshttps://doi.org/10.1016/j.dyepig.2013.10.004openalex-snapshot

All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation

inferred← citeshttps://doi.org/10.1016/j.dyepig.2017.02.023openalex-snapshot

Fine-tuning π-spacer for high efficiency performance DSSC: A theoretical exploration with D−π−A based organic dye

inferred← citeshttps://doi.org/10.1016/j.fuel.2016.06.100openalex-snapshot

The influence of asphaltene-resin molecular interactions on the colloidal stability of crude oil

inferred← citeshttps://doi.org/10.1016/j.fuel.2018.01.127openalex-snapshot

CO2-adsorption promoted CH4-desorption onto low-rank coal vitrinite by density functional theory including dispersion correction (DFT-D3)

inferred← citeshttps://doi.org/10.1016/j.fuel.2018.09.080openalex-snapshot

Macromolecular evolution and structural defects in tectonically deformed coals

inferred← citeshttps://doi.org/10.1016/j.inoche.2023.111689openalex-snapshot

A new mononuclear copper (II) complex with an O,N,O’-tridentate Schiff base ligand: Synthesis, structural, Hirshfeld surface, electrochemical and theoretical studies

inferred← citeshttps://doi.org/10.1016/j.jcat.2024.115825openalex-snapshot

Detailed mechanistic studies on PNN-palladium pincer complex catalyzed Suzuki-Miyaura cross-coupling reaction proceeding through a PdII/PdIII/PdIV catalytic cycle

inferred← citeshttps://doi.org/10.1016/j.jiec.2024.11.039openalex-snapshot

Novel Schiff base derivatives: Enhanced corrosion protection for copper in NaCl solutions – Electrochemical insights and theoretical analysis

inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.05.010openalex-snapshot

Theoretical prediction of a peptide binding to major histocompatibility complex II

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2013.03.004openalex-snapshot

Rhodium catalyzed hydroamination of C2H4 with NH3 with pincer derived PE(CH2CH2X)P ligands – Fighting the energy span

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2014.03.024openalex-snapshot

Shared electron versus donor–acceptor bonding description of Fe–ER bonds in [(η5-C5H5)(L)2Fe(ER)] (L = CO, PMe3; E = Si, Ge, Sn, Pb; R = Ph, Me)

inferred← citeshttps://doi.org/10.1016/j.jpcs.2010.09.009openalex-snapshot

A new isomorph of ferrous chloride tetrahydrate: A 57Fe Mössbauer and X-ray crystallography study

inferred← citeshttps://doi.org/10.1016/j.jpcs.2025.113391openalex-snapshot

Chlorin-based chlorophyll c derivatives as bioinspired donor and sensitizer materials for organic and dye-sensitized solar cells

inferred← citeshttps://doi.org/10.1016/j.jphotochem.2024.115926openalex-snapshot

The correlation of alkyl chain modulation and the efficiency of Y-series non-fullerene acceptor: A DFT approach

inferred← citeshttps://doi.org/10.1016/j.jssc.2023.123900openalex-snapshot

Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties

inferred← citeshttps://doi.org/10.1016/j.mcat.2024.114387openalex-snapshot

Directly accessing the alkyne-aldehyde-amine (A3) coupling catalytic cycle using molecular gold(I) acetylide complexes for synthesizing propargylamines and amino indolizines

inferred← citeshttps://doi.org/10.1016/j.molliq.2015.12.090openalex-snapshot

Density functional theory investigations on binding and spectral features of complexes of ferrocenyl derivatives with cucurbit [7]uril

inferred← citeshttps://doi.org/10.1016/j.molliq.2018.08.089openalex-snapshot

Vibrational spectral diffusion in supercritical deuterated ammonia from first principles simulations: Roles of hydrogen bonds, free ND modes and inertial rotation of ammonia molecules

inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116449openalex-snapshot

Investigation of molecular interactions by volumetric, transport, spectral and DFT studies in some liquid binaries of N-methyl-2-pyrrolidone with N-alkyl anilines in the temperature range 303.15–318.15 K

inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122473openalex-snapshot

Theoretical designing of symmetrical non-fullerene acceptor molecules by end-capped modification for promising photovoltaic properties of organic solar cells

inferred← citeshttps://doi.org/10.1016/j.molliq.2024.125684openalex-snapshot

An inclusive comparison regarding aggregation of surface active ionic liquid and conventional surfactant with a cationic dye Acridine Red exposed in view of spectroscopic and theoretical study

inferred← citeshttps://doi.org/10.1016/j.molliq.2025.128878openalex-snapshot

Computational insight into Thieno[3,2-b]thiophene based nonfused-ring electron acceptors as organic solar cells precursors

inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.05.028openalex-snapshot

In search of OH–π interactions between 1-methylimidazole and water using a combined computational quantum chemistry and ATR-FTIR spectroscopy approach

inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.08.104openalex-snapshot

Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.127904openalex-snapshot

Spectroscopic, quantum mechanical and docking studies on organochlorine insecticides by density functional theory

inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131565openalex-snapshot

Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and 1HNMR of thymoquinone/hydroxypropyl-β-cyclodextrin inclusion complex from QM calculations

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133251openalex-snapshot

Chemoselective detection based on experimental and theoretical calculations of Cu2+ ions via deprotonation of chromone derived probe and its application

inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136833openalex-snapshot

Effect of binding pockets on the kinetics and thermodynamics of Diels-alder reaction in cucurbit-Uril family

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.137593openalex-snapshot

Exploring the effectiveness of two triazole derivatives as copper corrosion inhibitors in NaCl solution: A combined approach of quantitative chemistry and dynamic molecular simulations

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139022openalex-snapshot

Propargyl amines by aldehyde-amine-acetylene coupling mediated by Ag(I) and Cu(I) complexes of super bulky N-heterocyclic carbenes: Unveiling the role of the super bulky ligands in the coupling reaction

inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.145315openalex-snapshot

Exploring chemical reactivity and molecular interactions of hydrochlorothiazide-isonicotinamide cocrystal hydrate: A comparative spectroscopic and quantum chemical study using hydrochlorothiazide-4-aminobenzoic acid cocrystal

inferred← citeshttps://doi.org/10.1016/j.mssp.2022.106733openalex-snapshot

Photophysical characteristics of Phenylimidazo(4,5-f)1,10-phenanthroline Rhenium(I) complexes - A theoretical approach to their potential applications in lighting devices

inferred← citeshttps://doi.org/10.1016/j.mssp.2022.106812openalex-snapshot

Designing the optoelectronic properties of BODIPY and their photovoltaic applications for high performance of organic solar cells by using computational approach

inferred← citeshttps://doi.org/10.1016/j.optmat.2023.113537openalex-snapshot

Synthesis, photophysical and DFT studies of a new p-phenylenevinylene material based on triazole for fluorescent sensing application

inferred← citeshttps://doi.org/10.1016/j.physe.2026.116550openalex-snapshot

Design of heterostructure composed of Ⅲ-Ⅵ and Ⅲ-Ⅴ materials for HER InSe/GaAs-TL1

inferred← citeshttps://doi.org/10.1016/j.saa.2013.11.110openalex-snapshot

Spectroscopic probe on N–H⋯N, N–H⋯O and controversial C–H⋯O contact in A–T base pair: A DFT study

inferred← citeshttps://doi.org/10.1016/j.saa.2022.122051openalex-snapshot

Multi-targeted fluorescent probes for detection of Zn(II) and Cu(II) ions based on ESIPT mechanism

inferred← citeshttps://doi.org/10.1016/j.saa.2024.124960openalex-snapshot

Study of chemical reactivity and molecular interactions of the hydrochlorothiazide-4-aminobenzoic acid cocrystal using spectroscopic and quantum chemical approaches

inferred← citeshttps://doi.org/10.1016/j.saa.2024.125059openalex-snapshot

The carbonyl-sulfur chalcogen bonding interaction: Rotational spectroscopic study of the 2,2,4,4-tetrafluoro-1,3-dithietane···formaldehyde complex

inferred← citeshttps://doi.org/10.1016/j.solener.2022.05.013openalex-snapshot

Impact of side-chain engineering on the A-π-D-π-A type SM-BF1 donor molecule for bulk heterojunction and their photovoltaic performance: A DFT approach

inferred← citeshttps://doi.org/10.1016/j.ssnmr.2021.101733openalex-snapshot

Accurate fragment-based 51-V chemical shift predictions in molecular crystals

inferred← citeshttps://doi.org/10.1016/j.ssnmr.2024.101949openalex-snapshot

Predicting 35-Cl electric field gradient tensors in crystalline solids using cluster and fragment-corrected planewave density functional theory

inferred← citeshttps://doi.org/10.1016/j.surfin.2024.104425openalex-snapshot

Design of van der Waals heterostructures composed of g-C3N4 and III-V materials for solar cell

inferred← citeshttps://doi.org/10.1016/j.surfin.2025.108124openalex-snapshot

Unveiling B3O3 nanosheets as effective sensors for SF4 and SF6 gases: DFT, QTAIM, and NBO insights

inferred← citeshttps://doi.org/10.1016/j.surfrep.2015.10.002openalex-snapshot

Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity

inferred← citeshttps://doi.org/10.1016/j.susc.2011.08.009openalex-snapshot

Tail effect on trihydroxysilanes dimerization: A dispersion-corrected density functional theory study

inferred← citeshttps://doi.org/10.1016/j.susc.2014.09.017openalex-snapshot

Adsorption of organic molecules at the TiO2(110) surface: The effect of van der Waals interactions

inferred← citeshttps://doi.org/10.1016/j.theochem.2009.06.038openalex-snapshot

Molecular DFT structure and packing effect of thiodipropionic and dithiodiglycolic acids and salts

inferred← citeshttps://doi.org/10.1016/j.theochem.2010.07.006openalex-snapshot

van der Waals interactions in sterically crowded disilenes

inferred← citeshttps://doi.org/10.1016/s1574-1400(10)06007-xopenalex-snapshot

Using Density Functional Theory Methods for Modeling Induction and Dispersion Interactions in Ligand–Protein Complexes

inferred← citeshttps://doi.org/10.1021/acs.cgd.6b01157openalex-snapshot

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00012openalex-snapshot

Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures

inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00648openalex-snapshot

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

inferred← citeshttps://doi.org/10.1021/acs.energyfuels.4c02168openalex-snapshot

Exploring and Elucidating the CO2 Reduction Mechanisms on the Surface of Two-Dimensional Nitrogen-Vacancy (VN) Hexagonal Boron Nitride

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c01273openalex-snapshot

Formal Cu(III) Species Featuring Dangling Hypochlorite

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c04689openalex-snapshot

Philicity-Guided Reactivity in Metal–Superoxo Species: Bridging Enzymatic Function to Biomimetic Design

inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01031openalex-snapshot

Second-Order Mass-Weighting Scheme for Atom-Centered Density Matrix Propagation Molecular Dynamics

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00349openalex-snapshot

A Green’s-Function Approach to Exchange Spin Coupling As a New Tool for Quantum Chemistry

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00281openalex-snapshot

Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00523openalex-snapshot

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00775openalex-snapshot

Noncovalent Interactions in Specific Recognition Motifs of Protein–DNA Complexes

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00870openalex-snapshot

Revised RNA Dihedral Parameters for the Amber Force Field Improve RNA Molecular Dynamics

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00677openalex-snapshot

Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00167openalex-snapshot

Dispersion-Corrected DFT Struggles with Predicting Three-Body Interaction Energies

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00525openalex-snapshot

Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions

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