Results 1 to 10 of about 10,398,409 (310)

Fisher Information Density Functional Theory. [PDF]

J Comput Chem
Nagy Á.
europepmc   +1 more source

Revisiting the Classification of Physisorption Isotherms with Classical Density Functional Theory. [PDF]

J Phys Chem B
Bernet T, Canu C, Jackson G.
europepmc   +1 more source

Classical Density Functional Theory Coupled to the SAFT-VR Mie Equation of State: Extension to Associating Fluids. [PDF]

J Phys Chem B
de Freitas Gonçalves A, Barros de Souza N, Fernando Mercier Franco L.   +2 more
europepmc   +1 more source

Density Functional Theory and Information-Theoretic Diagnostics of Quantum Phase Transitions. [PDF]

Entropy (Basel)
Romera E, Nagy Á.
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Understanding Electrolyte Decomposition and Interphase Formation at Li Metal Anode in Glyme-Based Electrolytes via Density Functional Theory Simulations. [PDF]

Chemphyschem
Thakur V, Prakash P, Ranganathan R.
europepmc   +1 more source

Rational Design of Conjugated Phenylpropanoid-Polyene Hybrids: Density Functional Theory Insights into Antiradical and Optical Properties. [PDF]

Int J Mol Sci
Molski M.
europepmc   +1 more source

Fast process-level screening of metal-organic frameworks for adsorption separation using 3D classical density functional theory.

Mol Syst Des Eng
Granderath M, Rehner P, Gross J, Dufour-Décieux V, Bardow A.   +4 more
europepmc   +1 more source

Mechanism of Dinitrogen Reduction in a Borylene Complex by Density Functional Theory. [PDF]

Inorg Chem
Yu S, Hall MB.
europepmc   +1 more source

A Single Ribonucleotide and the Various Possibilities for Charge Transfer Modulation Through ds-DNA: A Density Functional Theory Study. [PDF]

Cells
Karwowski BT.
europepmc   +1 more source

Density Functional Theory Analysis of Luteolin Molecular Structure and Spectrum. [PDF]

ACS Omega
Zheng Y, Zhang Y, Wang Z, Zhang Y.
europepmc   +1 more source