13 papers · ranked by Valyu relevance
Authors not listed
Accurate prediction of reaction barriers and transition states is central to understanding electrolyte degradation pathways in battery systems, yet existing approaches face significant computational trade-offs. Classical quantum-chemistry methods like density functional theory (DFT) scale favorably but often miss…
Arni Sturluson, Melanie T. Huynh, Arthur H. P. York, Cory Simon
Porous organic cage molecules harbor nano-sized cavities that can selectively adsorb gas molecules, lending them applications in separations and sensing. The geometry of the cavity strongly influences adsorptive selectivity.For comparing cages and predicting their adsorption properties, we embed/ encode the cavities of…
Authors not listed
We present a comprehensive theoretical analysis of quantum subspace diagonalization methods for molecular electronic structure calculations, establishing rigorous complexity bounds and convergence guarantees. Building on recent developments in adaptive quantum algorithms for chemical systems, we formulate a general…
Arni Sturluson, Melanie T. Huynh, Arthur H. P. York, Cory Simon
Porous organic cage molecules harbor nano-sized cavities that can selectively adsorb gas molecules, lending them applications in separations and sensing. The geometry of the cavity strongly influences adsorptive selectivity.For comparing cages and predicting their adsorption properties, we embed/ encode the cavities of…
Arni Sturluson, Melanie T. Huynh, Arthur H. P. York, Cory Simon
Porous organic cage molecules harbor nano-sized cavities that can selectively adsorb gas molecules, lending them applications in separations and sensing. The geometry of the cavity strongly influences their adsorptive selectivity. For comparing cages and predicting their adsorption properties, we embed/encode a set of…
Authors not listed
The range of geometric configurations possible for an arbitrary coordination centre ABn, is a key aspect of stereoisomerism and molecular geometry in general. Despite this, much focus within Chemistry concerning ABn geometries has not taken a rigorous and holistic approach. Using a precise definition for configurations…
Michael Taylor, Arkajit Mandal, Pengfei Huo
Recent progress in enabling new chemical reactivities by strongly coupling molecular systems to quantized radiation has stimulated theoretical developments in molecular quantum electrodynamics As this field of cavity quantum electrodynamics (cQED) is highly interdisciplinary drawing from both quantum optics and…
Andy Jiang, Zachary Glick, David Poole, Justin Turney + 2 more
Here, we present an efficient, open-source formulation for coupled-cluster theory through perturbative triples with domain-based local pair natural orbitals [DLPNO-CCSD(T)]. Similar to the implementation of the DLPNO-CCSD(T) method found in the ORCA package, the most expensive integral generation and contraction steps…
Christoph Jacob, Johannes Neugebauer
The past years since the publication of our review on subsystem density-functional theory (sDFT) [WIREs Comput. Mol. Sci. 2014, 4:325--362] have witnessed a rapid development and diversification of quantum mechanical fragmentation and embedding approaches related to sDFT and frozen-density embedding (FDE). In this…
Pier Paolo Poir, Louis Lagardère, Jean-Philip Piquemal
We propose a new strategy to solve the Tkatchenko-Scheffler Many-Body Dispersion (MBD) model’s equations. Our approach overcomes the original O(N**3) computational complexity that limits its applicability to large molecular systems within thecontext of O(N) Density Functional Theory (DFT). First, in order to generate…
Jacob Clary, Olivia Hull, Daniel Weinberg, Ravishankar Sundararaman + 2 more
Modeling complex materials using high-fidelity, ab-initio methods at low cost is a fundamental goal for quantum chemical software packages. The GW approximation and random phase approximation (RPA) provide a unified description of both electronic structure and total energies more accurate than density functional theory…
Daniela Dolciami, Robert Ziolek, Daniel Davies, Michael Carter + 2 more
Chemical diversity is challenging to describe objectively. Despite this, various notions of chemical diversity are used throughout the medicinal chemistry optimization process in drug discovery. In this work, we show the usefulness of considering exploited vectors during different phases of the drug design process to…
José L. Medina-Franco, Ana L. Chávez-Hernández, Edgar López-López, Fernanda I. Saldívar-González
Technological advances and practical applications of the chemical space concept in drug discovery, natural product research, and other research areas have attracted the scientific community´s attention. The large- and ultra-large chemical spaces are associated not only with the significant increase in the number of…