Results 101 to 110 of about 195 (135)

Screening 2D Materials for Their Nanotoxicity toward Nucleic Acids and Proteins: An In Silico Outlook. [PDF]

ACS Phys Chem Au
Mukhopadhyay TK, Ghosh A, Datta A.
europepmc   +1 more source

Stacking stability of C₂N bilayer nanosheet. [PDF]

Sci Rep, 2019
Dabsamut K, T-Thienprasert J, Jungthawan S, Boonchun A.   +3 more
europepmc   +1 more source

Electronic properties of the coronene series from thermally-assisted-occupation density functional theory. [PDF]

RSC Adv, 2018
Yeh CN, Wu C, Su H, Chai JD.
europepmc   +1 more source

Computational Discovery of Intermolecular Singlet Fission Materials Using Many-Body Perturbation Theory. [PDF]

J Phys Chem C Nanomater Interfaces
Wang X, Gao S, Luo Y, Liu X, Tom R, Zhao K, Chang V, Marom N.   +7 more
europepmc   +1 more source

Modeling adsorption and reactions of organic molecules at metal surfaces. [PDF]

Acc Chem Res, 2014
Liu W, Tkatchenko A, Scheffler M.
europepmc   +1 more source

Tunable Doping and Optoelectronic Modulation in Graphene-Covered 4H-SiC Surfaces. [PDF]

J Phys Chem C Nanomater Interfaces
Mansouri M, Martín F, Díaz C.
europepmc   +1 more source

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional. [PDF]

J Chem Theory Comput, 2014
Egger DA, Weissman S, Refaely-Abramson S, Sharifzadeh S, Dauth M, Baer R, Kümmel S, Neaton JB, Zojer E, Kronik L.   +9 more
europepmc   +1 more source

A reversible single-molecule switch based on activated antiaromaticity. [PDF]

Sci Adv, 2017
Yin X, Zang Y, Zang Y, Zhu L, Low JZ, Liu ZF, Cui J, Neaton JB, Venkataraman L, Campos LM.   +9 more
europepmc   +1 more source

Uncertainty Quantification for <i>In Silico</i> Chemistry. [PDF]

Chem Rev
Frömbgen T, Surzhikova E, Dölz J, Proppe J, Kirchner B, Jacob CR.   +5 more
europepmc   +1 more source

Photons, Excitons, and Electrons in Covalent Organic Frameworks. [PDF]

J Am Chem Soc
Blätte D, Ortmann F, Bein T.
europepmc   +1 more source