Abstract We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 million equilibrium and non-equilibrium structures small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region chemical compound space (CCS), QM7-X includes an exhaustive sampling (meta-)stable structures—comprised constitutional/structural isomers stereoisomers, e.g., enantiomers diastereomers (including cis- / trans - conformational...

Piperidinium-functionalized polyethylene-based alkaline anion exchange membranes that show high hydroxide conductivities and good stabilities are easily prepared using photocatalytic hydroamination reactions.

Commodity plastics such as high density polyethylene (HDPE) have become integral to society. However, the potentially long-lasting ecological impacts of these spurred researchers search for more sustainable solutions. One solution is develop a method designing with tunable and improved properties, thus decreasing amount material needed various applications. In this work, we report machine learning approach that maps relationship between polymer molecular weight distributions (MWDs) physical...

The rational design of molecules with targeted quantum-mechanical (QM) properties requires an advanced understanding the structure-property/property-property relationships (SPR/PPR) that exist across chemical compound space (CCS). In this work, we analyze these fundamental in sector CCS spanned by small (primarily organic) using recently developed QM7-X dataset, a systematic, extensive, and tightly converged collection 42 QM corresponding to ≈4.2M equilibrium non-equilibrium molecular...

Chiral nitriles and their derivatives are prevalent in pharmaceuticals bioactive compounds. Enantioselective alkene hydrocyanation represents a convenient efficient approach for synthesizing these molecules. However, generally applicable method featuring broad substrate scope high functional group tolerance remains elusive. Here, we address this long-standing synthetic problem using an electrocatalytic strategy. Electrochemistry allows the seamless combination of two classic radical...

In this work, we present NENCI-2021, a benchmark database of ∼8000 Non-Equilibirum Non-Covalent Interaction energies for large and diverse selection intermolecular complexes biological chemical relevance. To meet the growing demand high-quality quantum mechanical data in sciences, NENCI-2021 starts with 101 molecular dimers widely used S66 S101 databases extends scope these works by (i) including 40 cation-π anion-π complexes, fundamentally important class non-covalent interactions that are...

<title>ABSTRACT</title> <p>The Joint Operational Energy Initiative (JOEI) models energy (and all classes of supply) consumption, generation, and sustainment across a virtual battlefield area operations utilizing the System Systems Analysis Toolset (SoSAT) Fully Burdened Cost Tool (FBCT). Recent advances in SoSAT provide capability to model condition-based scenarios that better represent complex dynamic scenario changes more accurate, realistic operational modeling. In...

In this work, we present a general framework that unites the two primary strategies for constructing density functional approximations (DFAs): nonempirical (NE) constraint satisfaction and empirical (E) data-driven optimization. The proposed method employs B-splines, bell-shaped spline functions with compact support, to construct each inhomogeneity correction factor (ICF). This choice offers several distinct advantages over traditional polynomial expansions by enabling explicit enforcement...

Ion−π interactions between the face of a molecular π-system and cation or anion are among strongest noncovalent known, with applications throughout biochemistry structural biology, recognition host–guest chemistry, as well enzyme kinetics organocatalysis. In this work, we examine competing notions selectivity flexibility in class by investigating how certain π-systems can be promiscuous ion−π binders versatility to form favorable cation– anion−π complexes. We focus our efforts on detailed...

In this work, we present NENCI-2021, a benchmark database of approximately $8,000$ non-equilibrium non-covalent interaction energies for large and diverse selection intermolecular complexes biological chemical relevance. To meet the growing demand high-quality quantum mechanical data in sciences, NENCI-2021 starts with $101$ molecular dimers widely used S66 S101 databases, extends scope these works by: (i) including $40$ cation- anion-$π$ complexes, fundamentally important class interactions...

Rational design of molecules with targeted properties requires understanding quantum-mechanical (QM) structure-property/property-property relationships (SPR/PPR) across chemical compound space. We analyze these using the QM7-X dataset---which includes multiple QM for ~4.2 M equilibrium and non-equilibrium structures small (primarily organic) molecules. Instead providing simple SPR/PPR that strictly follow physicochemical intuition, our analysis uncovers substantial flexibility in molecular...

Chiral nitriles and their derivatives are prevalent in pharmaceuticals bioactive compounds. Enantioselective alkene hydrocyanation represents a convenient efficient approach for synthesizing these molecules. However, generally applicable method featuring broad substrate scope high functional group tolerance remains elusive. Here, we address this long-standing synthetic problem using an electrocatalytic strategy. Electrochemistry allows the seamless combination of two classic radical...

In this work, we present a general framework that unites the two primary strategies for constructing density functional approximations (DFAs): non-empirical (NE) constraint satisfaction and semi-empirical (SE) data-driven optimization. The proposed method employs B-splines -- bell-shaped spline functions with compact support to construct each inhomogeneity correction factor (ICF). This choice offers several distinct advantages over polynomial basis by enabling explicit enforcement of linear...