Results 81 to 90 of about 102,481 (122)

Do Molecular Geometries Change Under Vibrational Strong Coupling? [PDF]

J Phys Chem Lett
Schnappinger T, Kowalewski M.
europepmc   +1 more source

Quantum Chemical Studies of Bendamustine and Melphalan in Water as Antiblood Cancer Agents. [PDF]

ACS Omega
Boča R, Štofko J, Ladická M, Rajnák C.   +3 more
europepmc   +1 more source

Correlation of physicochemical properties with antioxidant activity in phenol and thiophenol analogues. [PDF]

Sci Rep
Vlocskó RB, Mastyugin M, Török B, Török M.   +3 more
europepmc   +1 more source

Search for Correlations Between the Results of the Density Functional Theory and Hartree-Fock Calculations Using Neural Networks and Classical Machine Learning Algorithms. [PDF]

ACS Omega
Normatov S, Nesterov PV, Aliev TA, Timralieva AA, Novikov AS, Skorb EV.   +5 more
europepmc   +1 more source

Rational design of superalkali-based novel calix[4]pyridine alkalides as high performance nonlinear optical materials. [PDF]

RSC Adv
Bano R, Ayub K, Mahmood T, Arshad M, Sharif A, Khan AL, AlMohamadi H, Yasin M, Gilani MA.   +8 more
europepmc   +1 more source

Structural and Electronic Properties of Poly(ethylene terephthalate) (PET) from Polarizable Molecular Dynamics Simulations. [PDF]

Macromolecules
Polêto MD, Lemkul JA.
europepmc   +1 more source

Thickness-dependent polaron crossover in tellurene. [PDF]

Sci Adv
Zhang K, Fu C, Kelly S, Liang L, Kang SH, Jiang J, Zhang R, Wang Y, Wan G, Siriviboon P, Yoon M, Ye PD, Wu W, Li M, Huang S.   +14 more
europepmc   +1 more source

The Interplay between Dynamics and Structure on the Dielectric Tensor of Nanoconfined Water: Surface Charge and Salinity Effect. [PDF]

J Phys Chem B
Coelho FM, Mercier Franco LF.
europepmc   +1 more source

2-Pyridone, 2-Pyridthione, and 2-Pyridselenone. Hydrogen-Bonding Ability as Determined by Dipole Moment and Molecular Weight Determinations¹

, 1965
Mark H. Krackov, Calvin M. Lee, Henry G. Mautner   +2 more
openalex   +1 more source