Discover more insights into Dft Functional

Keywords frequently search together with Dft Functional

Narrow sentence examples with built-in keyword filters

Dft Functional sentence examples within long range corrected



Investigating Functional Performance and Substituent Effect in Modelling Molecular Structure, UV-Visible Spectra and Optical Properties of D-π-A Conjugated Organic Dye Molecules: A DFT and TD-DFT Study.



Investigating functional performance and substituent effect in modelling molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules: a DFT and TD-DFT study


Dft Functional sentence examples within Hybrid Dft Functional



Predicting the structure and NMR coupling constant 1J(129Xe-19F) of XeF6 using quantum mechanics methods.



The importance of exact exchange-A methodological investigation of NO reduction in heme-copper oxidases.


Dft Functional sentence examples within Different Dft Functional



Molecular designing of tetra-aryl-p-benzoquinones derivatives toward strong optical properties



Accurate estimation of singlet-triplet gap of strongly correlated systems by CCSD(T) method using improved orbitals




Dft Functional sentence examples within Three Dft Functional



Can density functional theory ‘Cope’ with highly fluxional shapeshifting molecules?



Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air


Dft Functional sentence examples within Variou Dft Functional



A novel o-vanillin Fe(III) complex catalytically active in C-H oxidation: exploring the magnetic exchange interactions and spectroscopic properties with different DFT functionals.



First principles studies of the electronic and structural properties of the rutile VO2(110) surface and its oxygen-rich terminations


Dft Functional sentence examples within Accurate Dft Functional



Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design.



Chemical Kinetics of Hydrogen Atom Abstraction from Propargyl Sites by Hydrogen and Hydroxy Radicals


Dft Functional sentence examples within Two Dft Functional



Structural geometry, electronic structure, thermo-electronic and optical properties of GaCuO2 and GaCu0.94Fe0.06O2: a first principle approach of three DFT functionals



Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals.


Dft Functional sentence examples within Corrected Dft Functional



Pseudospectral implementations of long‐range corrected density functional theory



Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case.


Dft Functional sentence examples within 10 Dft Functional



The 1H and 13C chemical shifts of 5–5 lignin model dimers: An evaluation of DFT functionals



On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules.


Dft Functional sentence examples within Analyzed Dft Functional



DFT and spatial confinement: a benchmark study on the structural and electrical properties of hydrogen bonded complexes.



Vibrational properties of germanane and fluorinated germanene in the chair, boat, and zigzag-line configurations.


Dft Functional sentence examples within Standard Dft Functional



Structure-property correlations of bis(nitrofurazano) furazan(BNFF-1): A density functional theory study



Prediction of emission wavelengths of phosphorescent NHC based emitters for OLEDs


Dft Functional sentence examples within Popular Dft Functional



Assessment of the performance of DFT functionals in the fulfillment of off-diagonal hypervirial relationships.



Tungsten-Ligand Bond Strengths for 2p Elements Including σ- and π-Bond Strength Components, A Density Functional Theory and ab Initio Study.


Dft Functional sentence examples within Approximate Dft Functional



Electronic structure of mononuclear Cu-based molecule from density-functional theory with self-interaction correction.



In pursuit of universality


Dft Functional sentence examples within Performing Dft Functional



Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network



Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network


Dft Functional sentence examples within Common Dft Functional



Assessing collision cross section calculations using MobCal-MPI with a variety of commonly used computational methods



The modelling of multi-resonant thermally activated delayed fluorescence emitters – properly accounting for electron correlation is key!


Dft Functional sentence examples within Eight Dft Functional



Using Atomic Charges to Describe the pKa of Carboxylic Acids



Using Atomic Charges to Describe the pKa of Carboxylic Acids


Dft Functional sentence examples within dft functional choice



Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis



Assessing Electronically Excited States of Cobalamins via Absorption Spectroscopy and Time-Dependent Density Functional Theory


Dft Functional sentence examples within dft functional strongly



The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts



The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts



Comparison of the Performances of Different Computational Methods to Calculate the Electrochemical Stability of Selected Ionic Liquids


More Dft Functional sentence examples
10.1088/2053-1591/ac187d

Graphene-hexagonal boron nitride van der Waals heterostructures: an examination of the effects of different van der Waals corrections



Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems.


More Dft Functional sentence examples
10.1149/ma2021-017466mtgabs

(Invited) Molecular Modeling of Lithium and Zinc Electrolytes


More Dft Functional sentence examples
10.1016/J.COMPTC.2021.113300

Radical-scavenging activity characterization of a series of synthetic 3-phenylcoumarins



A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations



Subtle hydrogen bonds: benchmarking with OH stretching fundamentals of vicinal diols in the gas phase.



The active E4 structure of nitrogenase studied with different DFT functionals


More Dft Functional sentence examples
10.1016/j.heliyon.2021.e07509

The effect of alkyl chain and electronegative atoms in anion on biological activity of anilinium carboxylate bioactive ionic liquids and computational approaches by DFT functional and molecular docking



Benchmarking dispersion-corrected DFT methods for the evaluation of materials with anisotropic properties: structural, electronic, dielectric, optical and vibrational analysis of calcite (CaCO3, space group R3[combining macron]c).


More Dft Functional sentence examples
10.1016/J.COMPTC.2021.113237

Catalytic properties of nano-brass clusters: A density functional theory study



The best density functional theory functional for the prediction of 1H and 13C chemical shifts of protonated alkylpyrroles


More Dft Functional sentence examples
10.1021/acs.jctc.1c00015

Balancing Cost and Accuracy in Quantum Mechanical Simulations on Collagen Protein Models.



A comparison of three DFT exchange-correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycine.


More Dft Functional sentence examples
10.33774/chemrxiv-2021-7jxpq-v2

Liquid water simulation using hydrogen bond corrected SCAN and neural network potentials.


More Dft Functional sentence examples
10.21203/RS.3.RS-279592/V1

Performance of the DLPNO-CCSD and Recent DFT Methods in the Calculation of Isotropic and Dipolar Contributions to 14N Hyperfine Coupling Constants of Nitroxide Radicals


More Dft Functional sentence examples
10.1021/acs.jpca.1c05124

Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls.


More Dft Functional sentence examples
10.1021/acs.accounts.1c00323

From Macrocycles to Quantum Rings: Does Aromaticity Have a Size Limit?


More Dft Functional sentence examples
10.26434/CHEMRXIV.14766531.V1

The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts


More Dft Functional sentence examples
10.33774/chemrxiv-2021-7jxpq

Liquid water simulation using hydrogen bond corrected SCAN and neural network potentials.


More Dft Functional sentence examples
10.22541/AU.162141413.36924342/V1

DFT calculation of the Renner Teller Effect in NCO: Preliminary assessment of Exact Exchange Energy on the accuracy of the X2Π Renner Coefficient


More Dft Functional sentence examples
10.1007/s00894-021-04807-z

Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals



Diketopyrrolopyrrole based highly conjugated small molecules for organic solar cells


More Dft Functional sentence examples
10.1073/pnas.2110464118

Making ab initio QED functional(s): Nonperturbative and photon-free effective frameworks for strong light–matter coupling


More Dft Functional sentence examples
10.1016/J.COMPTC.2021.113267

Theoretical investigation of impact sensitivity of nitrogen rich energetic salts


More Dft Functional sentence examples
10.22034/CHEMM.2021.130180

Investigation of Optoelectronics, Thermoelectric, Structural and Photovoltaic Properties of CH3NH3SnBr3 Lead-Free Organic Perovskites


More Dft Functional sentence examples
10.3389/fmolb.2021.719396

Computational and NMR Conformational Analysis of Galactofuranoside Cycles Presented in Bacterial and Fungal Polysaccharide Antigens



Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals.


More Dft Functional sentence examples
10.1007/s11244-021-01482-5

The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts


More Dft Functional sentence examples
10.1021/acsomega.0c04981

Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics



Comparative first principles‐based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D‐surface


More Dft Functional sentence examples
10.1016/J.COMPTC.2021.113418

Assessment of density functional theory in studying on the transition states of a Diiron-mediated NN bond cleavage reaction


More Dft Functional sentence examples
10.1016/J.CPLETT.2021.138827

Can TDDFT render the electronic excited states ordering of Azine derivative? A closer investigation with DLPNO-STEOM-CCSD


Learn more from Dft Functional


Dft Functional
Encyclopedia