Pages that link to "Q27345431"
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The following pages link to Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory (Q27345431):
Displaying 50 items.
- (Q21698336) (redirect page) (← links)
- Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources (Q26745713) (← links)
- Computational, Structural, and Kinetic Evidence That Vibrio vulnificus FrsA Is Not a Cofactor-Independent Pyruvate Decarboxylase (Q27676662) (← links)
- Exploring Strong Interactions in Proteins with Quantum Chemistry and Examples of Their Applications in Drug Design (Q28547761) (← links)
- Structural prediction of a rhodamine-based biosensor and comparison with biophysical data. (Q30582092) (← links)
- Big-deep-smart data in imaging for guiding materials design. (Q30995920) (← links)
- Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions (Q33621590) (← links)
- Role of the dispersion force in modeling the interfacial properties of molecule-metal interfaces: adsorption of thiophene on copper surfaces (Q33647277) (← links)
- Potential energy functions for atomic-level simulations of water and organic and biomolecular systems (Q33784252) (← links)
- A mechanochemical switch to control radical intermediates (Q33792779) (← links)
- Evaluation of Theoretical Approaches for Describing the Interaction of Water with Linear Acenes (Q33848308) (← links)
- Real-World Predictions from Ab Initio Molecular Dynamics Simulations (Q33993088) (← links)
- Assessment of ten DFT methods in predicting structures of sheet silicates: importance of dispersion corrections. (Q34418759) (← links)
- Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2. (Q35549559) (← links)
- Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion (Q36056562) (← links)
- The multiple roles of histidine in protein interactions (Q36689701) (← links)
- Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules (Q36742088) (← links)
- The accuracy of quantum chemical methods for large noncovalent complexes. (Q37211864) (← links)
- Liquid water simulations with the density fragment interaction approach (Q37375747) (← links)
- The polarizable point dipoles method with electrostatic damping: implementation on a model system. (Q37824147) (← links)
- Force fields for studying the structure and dynamics of ionic liquids: a critical review of recent developments (Q37985672) (← links)
- Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies (Q38127565) (← links)
- Binding of nucleobases with graphene and carbon nanotube: a review of computational studies (Q38239450) (← links)
- van der Waals dispersion interactions in molecular materials: beyond pairwise additivity (Q38652551) (← links)
- Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H2 on benzene and graphene. (Q38747973) (← links)
- Properties and reactivity of nucleic acids relevant to epigenomics, transcriptomics, and therapeutics (Q38780402) (← links)
- Terahertz spectroscopy and solid-state density functional theory calculation of anthracene: effect of dispersion force on the vibrational modes (Q39195736) (← links)
- On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures (Q39326150) (← links)
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory. (Q39545434) (← links)
- Molecular simulations of ion channels: a quantum chemist's perspective (Q41172445) (← links)
- Enantiomeric discrimination of chiral organic salts by chiral aza-15-crown-5 ether with C 1 symmetry: experimental and theoretical approaches (Q41379884) (← links)
- Subsystem-DFT potential-energy curves for weakly interacting systems (Q41654810) (← links)
- Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator. (Q42177636) (← links)
- Importance of dispersion and electron correlation in ab initio protein folding (Q42544759) (← links)
- Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces. (Q42778923) (← links)
- Structural and spectroscopic properties of water around small hydrophobic solutes (Q42958087) (← links)
- Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects. (Q43021518) (← links)
- Modulation of stacking interactions by transition-metal coordination: ab initio benchmark studies. (Q43107520) (← links)
- Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations (Q43156502) (← links)
- The role of van der Waals interactions in surface-supported supramolecular networks (Q43196895) (← links)
- Shock Hugoniot calculations of polymers using quantum mechanics and molecular dynamics (Q43539179) (← links)
- Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory. (Q43969603) (← links)
- Density Functional Investigation of the Adsorption of Isooctane, Ethanol, and Acetic Acid on a Water-Covered Fe(100) Surface. (Q44228929) (← links)
- Many-body dispersion interactions from the exchange-hole dipole moment model (Q44518093) (← links)
- Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching. (Q44953650) (← links)
- Van der Waals interactions in solids using the exchange-hole dipole moment model (Q45183654) (← links)
- Variational optimization of effective atom centered potentials for molecular properties (Q45215756) (← links)
- On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions (Q45363172) (← links)
- Confinement effects and why carbon nanotube bundles can work as gas sensors. (Q45718975) (← links)
- Assessment of Kohn-Sham density functional theory and Møller-Plesset perturbation theory for ionic liquids (Q45824607) (← links)