25 papers · ranked by Valyu relevance
Garnet Kin‐Lic Chan
We describe the problems of quantum chemistry, the intuition behind classical heuristic methods used to solve them, a conjectured form of the classical complexity of quantum chemistry problems, and the subsequent opportunities for quantum advantage. This article is written for both quantum chemists and quantum…
Juan Miguel Arrazola, Soran Jahangiri, Alain Delgado, Jack Ceroni + 14 more
'Josh Izaac' 'Antal Száva' 'Utkarsh Azad' 'Robert A. Lang' 'Zeyue Niu' 'Olivia Di Matteo' 'Romain Moyard' 'Jay Soni' 'Maria Schuld' 'Rodrigo A. Vargas–Hernández' 'Teresa Tamayo-Mendoza' 'Cedric Yen-Yu Lin' 'Alán Aspuru‐Guzik' 'Nathan Killoran'] This work describes the theoretical foundation for all quantum chemistry…
Eduardo A Castro
It is always promising and enticing to start a new editorial task in the scientific arena and the launch of the Chemistry Central Journal is no exception. The different thematic sections making up this journal are quite representative of the whole chemistry enterprise. However, one of them has a special relevance. In…
Eric J. Bylaska, Duo Song, Nicholas P. Bauman, Karol Kowalski + 2 more
'Daniel Claudino' 'Travis S. Humble'] For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals is optimized and independent of the basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in quantum computing such as select…
Authors not listed
For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from the past fifteen years in which computational chemistry successfully predicted molecular structures, reaction mechanisms…
Robert Shaw, Grant Hill
The basis set used in quantum chemical calculations for molecular applications is vital to the accuracy and efficiency of the calculation, but the development of novel basis sets is hindered by an opaque process and inaccessibility of the tools required. We present here BasisOpt, a tool for the automated optimization…
Haoyu Wang, Haipeng Gong
The advancement of artificial intelligence (AI) has reshaped drug discovery. AI-based models typically rely on molecular representations for prediction. However, the absence of physically grounded information in mainstream molecular representations not only limits the model performance in practical applications, but…
Brian T. Sutcliffe, R. Guy Woolley
Lavoisier was the first person to publish an account of how the weight relationships of reagents and products in chemical reactions could serve as the basis of a systematic analytical approach to chemistry [1]. Measurements of changes in weight are a characteristic feature of the quantitative study of chemical…
Carlos Tavares, Sofia Oliveira, Vítor Basto-Fernandes, A. V. Postnikov + 1 more
'A. V. Postnikov' 'M. I. Vasilevskiy'] Abstract As quantum computing approaches its first commercial implementations, quantum simulation emerges as a potentially ground-breaking technology for several domains, including Biology and Chemistry. However, taking advantage of quantum algorithms in Quantum Chemistry raises a…
Authors not listed
The Born-Oppenheimer Approximation (BOA) is a widely used strategy in quantum chemistry due to its efficacy in its validity scope. Originally proposed by Max Born and J. Robert Oppenheimer (1927) to calculate molecular energy levels, the BOA is now formulated in a substantially different way, and is useful to explain…
Sture Nordholm, George B. Bacskay
We address the paradoxical fact that the concept of a covalent bond, a cornerstone of chemistry which is well resolved computationally by the methods of quantum chemistry, is still the subject of debate, disagreement, and ignorance with respect to its physical origin. Our aim here is to unify two seemingly different…
Lucas Lang, Henrique M. Cezar, Ludwik Adamowicz, Thomas B. Pedersen
of Molecular Structure Authors: ['Lucas Lang' 'Henrique M. Cezar' 'Ludwik Adamowicz' 'Thomas B. Pedersen'] Molecular structure, a key concept of chemistry, has remained elusive from the perspective of all-particle quantum mechanics, despite many efforts. Viewing molecular structure as a manifestation of strong…
Adrian Jinich, Avi Flamholz, Haniu Ren, Sung-Jin Kim + 5 more
Thermodynamics dictates the structure and function of metabolism. Redox reactions drive cellular energy and material flow. Hence, accurately quantifying the thermodynamics of redox reactions should reveal key design principles that shape cellular metabolism. However, only a limited number of redox potentials have been…
Authors not listed
Atomic electrons exist under the central Coulomb potential of the nucleus, a constraint that mandates their wave functions be described by spherical harmonics. While standard quantum mechanics treats these functions as static geometric solutions, the empirical structure of the periodic table (2, 8, 8, 18, 18, ...)…
Axel Schild
For localized and oriented vibrationally excited molecules, the qualitative features of the one-body probability density of the nuclei (one-nucleus density) are investigated. Like the familiar and widely used one-electron density that represents the probability of finding an electron at a given location in space, the…
Salvatore Esposito, Adele Naddeo
An historical overview is given of the relevant steps that allowed the genesis of the quantum theory of the chemical bond, starting from the appearance of the new quantum mechanics and following later developments till approximately 1931. General ideas and some important details are discussed concerning molecular…
Edit Mátyus
In pre-Born–Oppenheimer (pre-BO) theory a molecule is considered as a quantum system as a whole, including the electrons and the atomic nuclei on the same footing. This approach is fundamentally different from the traditional quantum chemistry treatment, which relies on the separation of the motion of the electrons and…
Julio Candanedo
In this work we construct a detailed understanding of the distribution of electrons as described by the Full-Configuration-Interaction (FCI) and for a generalized active-space. These results are presented at an introductory level for beginning practitioners or non-experts. Suitable background are a knowledge of…
Marcus Wieder, Josh Fass, John D. Chodera
The computation of tautomer ratios of druglike molecules is enormously important in computer-aided drug discovery, as over a quarter of all approved drugs can populate multiple tautomeric species in solution. Unfortunately, accurate calculations of aqueous tautomer ratios—the degree to which these species must be…
María Menéndez-Herrero, Evelio Francisco, Ángel Martín Pendás
Chemical Bonding through the Lens of Born Maxima Authors: ['María Menéndez-Herrero' 'Evelio Francisco' 'Ángel Martín Pendás'] The classical Lewis-Langmuir electron pair model remains central to chemical bonding theories despite its inherent contradictions with quantum mechanical principles such as antisymmetry. This…
Sebastian Kozuch
The chemical bond is the biggest paradigm in chemistry. But at the same it is notoriously complex to define it. Under the assumption that knowing what we do not know makes better students and lecturers, we succinctly describe three approaches to define the bond (energetic, structural, and orbital), their advantages and…
Adrian Jinich, Benjamin Sanchez-Lengeling, Haniu Ren, Rebecca Harman + 1 more
A quantitative understanding of the thermodynamics of biochemical reactions is essential for accurately modeling metabolism. The group contribution method (GCM) is one of the most widely used approaches to estimating standard Gibbs energies and redox potentials of reactions for which no experimental measurements are…
Marcus Wieder, Josh Fass, John D. Chodera
Alchemical free energy calculations are an important tool in the computational chemistry toolbox, enabling the efficient calculation of quantities critical for drug discovery such as ligand binding affinities, selectivities, and partition coefficients. However, modern alchemical free energy calculations suffer from…
Jan C.A. Boeyens, Demetrius C. Levendis
Molecular symmetry is intimately connected with the classical concept of three-dimensional molecular structure. In a non-classical theory of wave-like interaction in four-dimensional space-time, both of these concepts and traditional quantum mechanics lose their operational meaning, unless suitably modified. A required…
Authors not listed
We introduce localized active space state interaction singles (LASSIS), a multireference electronic structure method that uses two-step diagonalization to model systems characterized by multiple distinct localized centers of strong electron correlation, with weaker but not negligible electron correlation between the…