Accurate description of van der Waals complexes by density functional theory including empirical corrections.
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NMR solution structure of rat aβ(1-16): toward understanding the mechanism of rats' resistance to Alzheimer's diseaseOn the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents.A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databasesSubstituent effects on non-covalent interactions with aromatic rings: insights from computational chemistryElectric field enhanced hydrogen storage on polarizable materials substratesCombined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7Electronic properties of MoS2/MoOx interfaces: Implications in Tunnel Field Effect Transistors and Hole ContactsA Main Group Metal Sandwich: Five Lithium Cations Jammed Between Two Corannulene Tetraanion DecksMg2+ binding and archaeosine modification stabilize the G15 C48 Levitt base pair in tRNAsIdentifying stabilizing key residues in proteins using interresidue interaction energy matrix.How metal substitution affects the enzymatic activity of catechol-o-methyltransferase.Transition from one-dimensional water to ferroelectric ice within a supramolecular architecture.Enantiodivergent Fluorination of Allylic Alcohols: Data Set Design Reveals Structural Interplay between Achiral Directing Group and Chiral Anion.Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to L-alanine, naphthalene and xylitol.Infrared photodissociation of a water molecule from a flexible molecule-H2O complex: rates and conformational product yields following XH stretch excitation.Water dynamics: relation between hydrogen bond bifurcations, molecular jumps, local density & hydrophobicity.Exploring structural and optical properties of fluorescent proteins by squeezing: modeling high-pressure effects on the mStrawberry and mCherry red fluorescent proteins.Neural network approach to quantum-chemistry data: accurate prediction of density functional theory energies.Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions.Role of the dispersion force in modeling the interfacial properties of molecule-metal interfaces: adsorption of thiophene on copper surfacesQuantum mechanical force field for hydrogen fluoride with explicit electronic polarizationDifferential stabilization of adenine quartets by anions and cations.Probing substituent effects in aryl-aryl interactions using stereoselective Diels-Alder cycloadditions.The reactivity of endohedral fullerenes. What can be learnt from computational studies?Indium selenide: an insight into electronic band structure and surface excitations.Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.Elucidation of the Fe(IV)=O intermediate in the catalytic cycle of the halogenase SyrB2.3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes.A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures.Highly selective mercury(II) cations detection in mixed-aqueous media by a ferrocene-based fluorescent receptor.Solid-state interconversions: unique 100 % reversible transformations between the ground and metastable states in single-crystals of a series of nickel(II) nitro complexesExperimental and theoretical studies on the synthesis, spectroscopic data, and reactions of formyl azide.Substituent effects on axle binding in amide pseudorotaxanes: comparison of NMR titration and ITC data with DFT calculations.Recent advances in computational predictions of NMR parameters for the structure elucidation of carbohydrates: methods and limitations.Novel C,N-chelate rhodium(III) and iridium(III) antitumor complexes incorporating a lipophilic steroidal conjugate and their interaction with DNA.Assessment of ten DFT methods in predicting structures of sheet silicates: importance of dispersion corrections.Water structure and charge transfer phenomena at the liquid-graphene interface.Stacking interactions between carbohydrate and protein quantified by combination of theoretical and experimental methods.Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.Chemical structure imaging of a single molecule by atomic force microscopy at room temperature
P2860
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P2860
Accurate description of van der Waals complexes by density functional theory including empirical corrections.
description
2004 nî lūn-bûn
@nan
2004 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2004 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2004年の論文
@ja
2004年論文
@yue
2004年論文
@zh-hant
2004年論文
@zh-hk
2004年論文
@zh-mo
2004年論文
@zh-tw
2004年论文
@wuu
name
Accurate description of van de ...... cluding empirical corrections.
@ast
Accurate description of van de ...... cluding empirical corrections.
@en
Accurate description of van de ...... cluding empirical corrections.
@nl
type
label
Accurate description of van de ...... cluding empirical corrections.
@ast
Accurate description of van de ...... cluding empirical corrections.
@en
Accurate description of van de ...... cluding empirical corrections.
@nl
prefLabel
Accurate description of van de ...... cluding empirical corrections.
@ast
Accurate description of van de ...... cluding empirical corrections.
@en
Accurate description of van de ...... cluding empirical corrections.
@nl
P356
P1476
Accurate description of van de ...... cluding empirical corrections.
@en
P2093
Stefan Grimme
P304
P356
10.1002/JCC.20078
P577
2004-09-01T00:00:00Z