Results 41 to 50 of about 37,048 (119)

Modern Quantum Chemistry Methodology for Predicting ³¹P Nuclear Magnetic Resonance Chemical Shifts. [PDF]

Int J Mol Sci
Rusakova IL, Rusakov YY.
europepmc   +1 more source

Analysis of the strength of interfacial hydrogen bonds between tubulin dimers using quantum theory of atoms in molecules. [PDF]

Biophys J, 2014
Ayoub AT, Craddock TJA, Klobukowski M, Tuszynski J.   +3 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

Modeling and experimental analyses for Chitosan/Zinc oxide nanocomposite. [PDF]

Sci Rep
Elhaes H, Amin KS, El Desouky FG, Ibrahim MA.   +3 more
europepmc   +1 more source

Quantum chemistry - from the first steps to linear-scaling electronic structure methods. [PDF]

Pure Appl Chem
Graf D, Drontschenko V, Stan-Bernhardt A, Ochsenfeld C.   +3 more
europepmc   +1 more source

Unusually Strong Cooperative Noncovalent Binding of Elemental Mercury by Protonated Melamine: A Density Functional and Coupled-Cluster Study. [PDF]

J Phys Chem A
Tsipis AC.
europepmc   +1 more source

Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods. [PDF]

RSC Adv
van Zyl M, Castillo-Orellana C, Pujal L, Heidar-Zadeh F.   +3 more
europepmc   +1 more source

Br-Mediated Spin-State Control in Nickelocene and Cobaltocene. [PDF]

J Am Chem Soc
Li D, Cao N, Foster AS, Kawai S.
europepmc   +1 more source

Investigating adsorption of 5-fluorouracil and 6-mercaptopurine on icosahedral silver nanoparticles through DFT and TDDFT. [PDF]

Sci Rep
Morad R.
europepmc   +1 more source

DFT and quantum mechanical investigation of polyethylene and polypropylene monomers. [PDF]

Sci Rep
Al-Kharusi AZ, Kachmar A, Sulaiman N.
europepmc   +1 more source