Results 91 to 100 of about 40,634 (157)

Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals. [PDF]

Nat Commun
Ding L, Matito E, Schilling C.
europepmc   +1 more source

Chemically Interpretable Explanations for Molecular Property Prediction via Fragment-Level Shapley Values. [PDF]

J Chem Inf Model
Roth JP.
europepmc   +1 more source

Structural identifiability in crystalline molecular networks using strong metric dimension. [PDF]

Sci Rep
Imran M, Salman M, Tahoor T, Ali F, Hasni R.   +4 more
europepmc   +1 more source

A Nano-QSAR Model for the Cytotoxicity of Doxorubicin Prodrug Micelles in Multidrug-Resistant Cancer Cells. [PDF]

ACS Omega
Kurian S, Santiago R.
europepmc   +1 more source

Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space. [PDF]

Sci Data
Ehlert S, Hermann J, Vogels T, Garcia Satorras V, Lanius S, Segler M, Giesbertz KJH, Kooi DP, Takeda K, Huang CW, Luise G, van den Berg R, Gori-Giorgi P, Karton A.   +13 more
europepmc   +1 more source

Introduction to chemical graph theory

openaire   +1 more source

Topological indices and QSPR analysis of drug molecules from different therapeutic classes. [PDF]

Sci Rep
Mufti ZS, Rubab UE, Alharthi AM, Ganati GA.   +3 more
europepmc   +1 more source

Graph-Theoretical Approach for Predicting Physicochemical Properties of Stiff-Person Syndrome Drugs. [PDF]

ChemistryOpen
Ali J, Ali Y, Malik MA, Shang Y.
europepmc   +1 more source

A Graph-Based Machine Learning Framework to Assign Empirical Interaction Parameters for Novel Molecules. [PDF]

J Comput Chem
Fu Y, Stroet M, O'Mara ML.
europepmc   +1 more source