Results 141 to 150 of about 6,215 (212)

Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians. [PDF]

J Chem Theory Comput
Bonfirraro L, Weser O, Song M, Li Manni G.   +3 more
europepmc   +1 more source

Weak Radiofrequency Field Effects on Biological Systems Mediated through the Radical Pair Mechanism. [PDF]

Chem Rev
Gerhards L, Deser A, Kattnig DR, Matysik J, Solov'yov IA.   +4 more
europepmc   +1 more source

Continuous-Wave (CW) Photo-CIDNP NMR Spectroscopy: A Tutorial. [PDF]

Magn Reson Chem
Kuhn LT, Pérez-Trujillo M.
europepmc   +1 more source

Assessing Second-Order Perturbative Corrections to Restricted Active Space CI for Valence Excitations in Organic Molecules. [PDF]

J Phys Chem A
Perumal Marisami JB, Casanova D.
europepmc   +1 more source

Construction of a Two‐Dimensional Molecular Slab with a π‐Extended Hexaarylbenzene Molecule

Angewandte Chemie, EarlyView.
A 3D shape‐persistent molecule with a hexaarylbenzene structure consisting of six naphthothiophene diimide units enables the formation of a 2D molecular slab in the solid state, leading to a 2D interactive electronic structure suitable for application to n‐type organic field‐effect transistors.
Haruki Sanematsu, Rukiya Matsidik, Barun Dhara, Kazuo Takimiya   +3 more
wiley   +1 more source

Multistate Density Functional Theory: Theory, Methods, and Applications. [PDF]

Wiley Interdiscip Rev Comput Mol Sci
Lu Y, Gao J.
europepmc   +1 more source

Host‐Guest Doping Enables Room Temperature Phosphorescence from Triarylboranes

Angewandte Chemie, EarlyView.
While pure triarylboranes show RTP in annealed PMMA films, they do not in crystalline form, contrary to our previous report. However, crystalline host‐guest triarylborane systems show persistent afterglow up to 8 s even at 1 ppb guest loading. Computations identify triplet‐triplet energy transfer as the mechanism governing this efficient RTP.
Zhu Wu, Katrina Bergmann, Todd B. Marder, Bin Liu, Zachary M. Hudson   +4 more
wiley   +1 more source

High-Spin Porphyrin Polyradicals. [PDF]

ACS Omega
Betkhoshvili S, Poater J, Moreira IPR, Bofill JM.   +3 more
europepmc   +1 more source

Stereospecific Assembly of Triply Chiral Pseudopeptidic Cages Through Dynamic Dual Chirality Transfer

Angewandte Chemie, EarlyView.
The spontaneous assembly of triply chiral (L, Δ, P or D, Λ, M) cages has been achieved from a simple tripodal chiral effector based on phenylalanine tris(amidoamine), non‐chiral bipyridine dialdehyde, and a metal ion. Orthogonal imine bond and iron (II) coordination generate a single combination of chiral elements, while configurationally stable ...
Tushar D. Bhosale, Eudald Usan, Delia Miguel, Jordi Solà, Angel Orte, Ciril Jimeno, Ignacio Alfonso   +6 more
wiley   +1 more source

Magnetic Ground State Discrimination of a Polyradical Nanographene Using Nickelocene-Functionalized Tips. [PDF]

J Am Chem Soc
Soler-Polo D, Stetsovych O, Kumar M, Lowe B, Barragán A, Gao Z, Pinar Solé A, Zhao H, Pérez-Elvira E, Goudappagouda, Écija D, Narita A, Jelínek P, Urgel JI.   +13 more
europepmc   +1 more source