Results 81 to 90 of about 195 (135)

Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See. [PDF]

J Am Chem Soc
Khabibrakhmanov A, Gori M, Müller C, Tkatchenko A.   +3 more
europepmc   +1 more source

A Generalized Primitive Element Theorem

We deal with the following variant of the primitive element theorem: any commutative strongly separable extension of a commutative ring can be embedded in another one having primitive element.
Bagio, Dirceu, Paques, Antonio
core  

Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning. [PDF]

J Phys Chem Lett
Singh A, Jana S, Constantin LA, Della Sala F, Samal P, Śmiga S.   +5 more
europepmc   +1 more source

Defect-Engineered Graphene Nanoribbons for Enhanced DNA Sequencing: A Study of Structural Defects and Their Impact on Nucleobase Interaction and Quantum Transport. [PDF]

J Phys Chem B
Kumawat RL, Jha SK, Tayo BO, Sherrill CD.   +3 more
europepmc   +1 more source

Mode-Selective Raman Imaging of Metal-Organic Frameworks Reveals Surface Heterogeneities of Single HKUST‑1 Crystals. [PDF]

ACS Omega
Esteves Ferreira M, Del Grande M, Lopes Oliveira F, Neumann Barros Ferreira R, Ferreira da Silva A, Costa Carvalho P, Pires Nogueira de Lima G, Jorio A, Steiner M.   +8 more
europepmc   +1 more source

Ion-Electron Coupling-Driven Redox Behavior in Metal-Organic Frameworks. [PDF]

J Am Chem Soc
Avilés A, Ghotbi M, Ferguson AJ, Blackburn JL, Talin AA, Darensbourg MY, Balbuena PB.   +6 more
europepmc   +1 more source

Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals. [PDF]

J Chem Theory Comput
Liang J, Head-Gordon M.
europepmc   +1 more source

Designing Diaryl Sulfide Electronic Properties: A Comprehensive DFT Guide to HOMO-LUMO Gaps and Reactivity Descriptors. [PDF]

ACS Omega
da Silva RS.
europepmc   +1 more source

MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules. [PDF]

J Am Chem Soc
Kovács DP, Moore JH, Browning NJ, Batatia I, Horton JT, Pu Y, Kapil V, Witt WC, Magdău IB, Cole DJ, Csányi G.   +10 more
europepmc   +1 more source

Large-area thin-film synthesis of photoactive Cu₃PS₄ thiophosphate semiconductor with 0-14 pH stability range. [PDF]

Chem Sci
Mittmann LA, Sanz Rodrigo J, Bertin E, Dalmonte G, Grivel JC, Castelli IE, Crovetto A.   +6 more
europepmc   +1 more source