Results 101 to 110 of about 1,338,720 (179)

Multistate Density Functional Theory: Theory, Methods, and Applications. [PDF]

Wiley Interdiscip Rev Comput Mol Sci
Lu Y, Gao J.
europepmc   +1 more source

Asymmetric Dimethylarginine Vibrational Spectroscopy Spectra and Density Functional Theory Model. [PDF]

Sensors (Basel)
Canul-Solis LP, Rodríguez-Aranda MDC, Rivera-Pérez E, Ortiz-Dosal A, Guevara E, Martínez-Ruiz EO, Ortiz-Dosal LC, Reyes-Reyes A, Kolosovas-Machuca ES.   +8 more
europepmc   +1 more source

Hybrid Diagonal Approximation in Time-Dependent Auxiliary Density Functional Theory. [PDF]

J Comput Chem
Pérez-Becerra KO, Pedroza-Montero JN, Pederson MR, Hernández-Segura LI, Köster AM.   +4 more
europepmc   +1 more source

Theoretical insights of silicene doped with transition metals as C - reactive protein biosensors for cardiac vascular applications using density functional theory. [PDF]

RSC Adv
Devi P K, T A, Singh KK, Gaidhane VH, Sood N.   +4 more
europepmc   +1 more source

Magnetic Coupling in Non-Kekulé Diradical Hydrocarbons via Multiconfigurational Pair-Density Functional Theory. [PDF]

J Chem Theory Comput
Rodrigues GLS, Delcey MG, Solomon GC, Hedegård ED, Leitherer S.   +4 more
europepmc   +1 more source

Density functional theory insights into the formation mechanisms and reaction rates of Strecker aldehydes. [PDF]

RSC Adv
Ishida S, Miyagawa K, Shoji M.
europepmc   +1 more source

Efficient Prediction of Multicomponent Adsorption Isotherms and Enthalpies of Adsorption in MOFs Using Classical Density Functional Theory. [PDF]

J Phys Chem B
Thiele N, Teh TW, Bursik B, Granderath M, Bauer G, Dufour-Décieux V, Rehner P, Stierle R, Bardow A, Hansen N, Gross J.   +10 more
europepmc   +1 more source

Resonance Raman Spectroscopy and Density Functional Theory Reveal the Hemin Release Mechanism of Fish and Mammalian Hemoglobin. [PDF]

J Agric Food Chem
Baker SM, Hall RL, Brunold TC, Richards MP.   +3 more
europepmc   +1 more source

Density Functional Theory Insights into Polypyrrole-Based Functional Composites for Advanced Energy Storage, Sensing, and Environmental Applications. [PDF]

Nanomaterials (Basel)
Adedoja OS, Maladzhi RW, Olanrewaju OA, Adeosun SO, Gbadeyan OJ.   +4 more
europepmc   +1 more source

Desalination of seawater via the freeze-thaw method based on density functional theory. [PDF]

Sci Rep
Zhao T, Li C, Han A, Yuan B, Wang X, Meng X.   +5 more
europepmc   +1 more source