Results 31 to 40 of about 37,048 (119)

Predicting electronic properties of molecules: a stacking ensemble model for HOMO and LUMO energy estimation. [PDF]

RSC Adv
Mahmoudi O, Kim MH.
europepmc   +1 more source

Cost-Effective Multi-Channel MolOrbImage for Machine-Learned Excited-State Properties of Practical Photofunctional Materials. [PDF]

J Chem Theory Comput
Chen Z, Lam J, Yam VW.
europepmc   +1 more source

Chirality Induced in Tetraethyllead through Noncovalent Interactions with a Chiral Tag. [PDF]

J Am Chem Soc
Sun W, Giesen SM, Berger R, Schnell M.
europepmc   +1 more source

Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon-Carbon Bonds. [PDF]

Molecules
Bonesana-Espinoza A, Guevara-Vela JM, Francisco E, Rocha-Rinza T, Pendás ÁM.   +4 more
europepmc   +1 more source

Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules in Optical Cavities. [PDF]

J Chem Theory Comput
Aklilu Y, Shepherd M, Covington CL, Varga K.   +3 more
europepmc   +1 more source

Chemical tailoring of heteroatom (P, S, Si) doping of COF-PEDOT for adsorption of paracetamol: perspective from DFT studies. [PDF]

RSC Adv
Emeng IE, Luke U, Gber NI, Ugochukwu OV, Sundaravadivelu A, Sampathkumar G, Runde M.   +6 more
europepmc   +1 more source

Length-dependent quantum interference and high thermoelectric response ferrocene-modified OPE wires. [PDF]

RSC Adv
Al-Jobory AA, Nawaf S, Lambert C, Ismael A.   +3 more
europepmc   +1 more source

Solvation or not solvation: tunneling reactions of molecules embedded in cryogenic matrices. [PDF]

Chem Sci
Mandelli G, Aieta C, Ceotto M.
europepmc   +1 more source

Theoretical insights into site-specific heavy-atom effects on MR-TADF emitters: modulation of spin-orbit coupling and color purity. [PDF]

Chem Sci
Ge SJ, Wu JR, Jiang ZQ.
europepmc   +1 more source