Results 81 to 90 of about 36,506 (166)

Deciphering the molecular origin of the 19.3 eV electronic excitation energy of H₃^. [PDF]

Chem Sci
Toldo JM, Staab JK, Matito E, Foroutan-Nejad C, Ottosson H.   +4 more
europepmc   +1 more source

Ring Currents in the Clar Goblet Calculated Using Configurational State Averaging. [PDF]

J Phys Chem A
Dickens TK, Mallion RB, Fowler PW, Pickup BT, Mowll-Clarke J.   +4 more
europepmc   +1 more source

Organic Diradicals Bridged by Inverted Singlet-Triplet Units for Optical-Spin Interfaces. [PDF]

J Chem Theory Comput
Savi L, Barreca MT, Bedogni M, Di Maiolo F.   +3 more
europepmc   +1 more source

Holographic nature of critical quantum states of proteins. [PDF]

Comput Struct Biotechnol J
Papp E, Vattay G.
europepmc   +1 more source

EXTENDED HÜCKEL MOLECULAR ORBITAL CALCULATION OF THE TEMPERATURE DEPENDENCE OF THE QUADRUPOLE SPLITTING OF [Fe(H2O)6] SiF6 AND KFeCl3

, 1976
K. Hasselbach
semanticscholar   +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

Aggregation Induced Effects on the Nonradiative Recombination Dynamics of Inverted Singlet-Triplet Heptazine-Based Materials. [PDF]

J Phys Chem A
de Thieulloy L, Oliboni RS, de Silva P, Rego LGC.   +3 more
europepmc   +1 more source

Carbenes Embedded in Cyclic Paraphenylenes: Detection, Ground-State Spin Multiplicity, and Möbius Aromaticity. [PDF]

J Am Chem Soc
Kajikawa K, Martins FA, Murata R, Kayahara E, Yamago S, Wu JI, Abe M.   +6 more
europepmc   +1 more source

SMILES all around: structure to SMILES conversion for transition metal complexes. [PDF]

J Cheminform
Rasmussen MH, Strandgaard M, Seumer J, Hemmingsen LK, Frei A, Balcells D, Jensen JH.   +6 more
europepmc   +1 more source

Azuperylene: The Nonalternant Isomer of Perylene. [PDF]

Angew Chem Int Ed Engl
Liu S, Díaz-Fernández M, Zhang M, Huang F, Chen Y, Yang Y, Marín-Beloqui JM, Lan J, You J, Casado J, Zhang C.   +10 more
europepmc   +1 more source