24 papers · ranked by Valyu relevance
Tim Weaving, Angus Mingare, Alexis Ralli, Peter V. Coveney
Population Statistics Authors: Tim Weaving, Angus Mingare, Alexis Ralli, Peter V. Coveney Selected Configuration Interaction (SCI) is a method in molecular electronic structure theory that allows for the construction of configuration subspaces adapted to the particular system under study. This adaptability is achieved…
B. Herzog, P. Thunström, O. Eriksson
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical mean field theory using configuration interaction (CI). The method is shown to…
Andrew W. Prentice, Jeremy P. Coe, Martin J. Paterson
to Selected Configuration Interaction in an Arbitrary Spin Basis: Implementation and Comparison of Approaches Authors: ['Andrew W. Prentice' 'Jeremy P. Coe' 'Martin J. Paterson'] A modular selected configuration interaction (SCI) code has been developed that is based on the existing Monte-Carlo configuration…
Lasse Kragh Sørensen, Sebastian Bauch, Lars Bojer Madsen
We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous integral screening (IS). With a novel derivation of the CI equations we show…
R. E. Trees
A published calculation for the 4d8, 4d75s, and 4d6 5s2 configurations of Ru I (R. E. Trees, J. Opt. Soc. Am. 49, 838 (1959).) is repeated in steps. Displacements produced by configuration interaction are evaluated, and departures of term positions from familiar expectations in the absence of configuration interaction…
Jeremy P. Coe
for Selected Configuration Interaction Authors: ['Jeremy P. Coe'] We develop analytic gradients for selected configuration interaction wave functions. Despite all pairs of molecular orbitals now potentially having to be considered for the coupled perturbed Hartree-Fock equations, we show that degenerate orbital pairs…
Gleb Penyazkov, Yanmei Yu, L. V. Skripnikov, Shiqian Ding
State Key Laboratory of Low Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing 100084, China Frontier Science Center for Quantum Information, Beijing 100184, China Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, 100190…
Jian-Jie Wan, Jie Gu, Jiao Li, Na Guo + 2 more
'Sheila López-Rosa'] The Shannon entropy in an LS-coupled configuration space has been calculated through a transformation from that in a jj-coupled configuration space for a Ni-like isoelectronic sequence. The sudden change of Shannon entropy, information exchange, eigenlevel anticrossing, and strong configuration…
Katarína Furmanová, Jan Byška, Eduard M. Gröller, Ivan Viola + 2 more
'Jan J. Paleček' 'Barbora Kozlíková'] Background Studying the patterns of protein-protein interactions (PPIs) is fundamental for understanding the structure and function of protein complexes. The exploration of the vast space of possible mutual configurations of interacting proteins and their contact zones is very time…
Yuan‐Pin Chang, Karol Długołęcki, Jochen Küpper, Daniel Rösch + 2 more
'Dieter Wild' 'Stefan Willitsch'] Many molecules exhibit multiple rotational isomers (conformers) that interconvert thermally and are difficult to isolate. Consequently, a precise characterization of their role in chemical reactions has proven challenging. We have probed the reactivity of specific conformers using an…
Giada Forte, Adam Buckle, Shelagh Boyle, Davide Marenduzzo + 2 more
In living cells the 3D structure of gene loci is dynamic, but this is not revealed by 3C and FISH experiments in fixed samples, leaving a significant gap in our understanding. To overcome these limitations we applied the “highly predictive heteromorphic polymer” (HiP-HoP) model, validated by experiments, to determine…
Ernesto Fajardo-Díaz, Emmanuelle Bignon, François Dehez, Yasaman Karami + 1 more
Molecular dynamics is a key technique for exploring biomolecular systems at the atomic level. The rapid growth in accessible system sizes and timescales has intensified the need for efficient post-processing methods that extract meaningful insights from the resulting data. Interaction fingerprint (IFP) analyses are a…
Kevin Carter-Fenk, John M. Herbert
Benzene dimer has long been an archetype for π-stacking. According to the Hunter-Sanders model, quadrupolar electrostatics favors an edge-to-face CH⋯π geometry but competes with London dispersion that favors cofacial π-stacking, with a compromise “slip-stacked” structure emerging as the minimum-energy geometry. This…
Emma Wolpert, Kim Jelfs
Molecular cages contain an internal cavity designed to encapsulate other molecules, resulting in applications in molecular separation, gas storage, and catalysis. Introducing chirality in cage molecules can improve the selective separation of chiral molecules and add new functionalities due to the realisation of chiral…
Ahmet Altun, Isaac Francois Leach, Frank Neese, Giovanni Bistoni
We introduce the fragment-pairwise Local Energy Decomposition (fp-LED) scheme for precise quantification of individual interactions contributing to the binding energy of arbitrary chemical entities, such as protein-ligand binding energies, lattice energies of molecular crystals, or association energies of large…
Kang Ding, Shiqiu Yin, Zhongwei Li, Shiju Jiang + 4 more
The Protein Data Bank (PDB) contains a massive amount of experimental electron density (ED) data. Such data are traditionally used to determine atomic coordinates. We report for the first time the use of experimental ED in the PDB for modeling of noncovalent interactions (NCIs) for protein–ligand complexes. Our…
Dong Li, Fabrizio Pucci, Marianne Rooman
With the recent development of accurate protein structure prediction tools, virtually all protein sequences now have an experimental or a modeled structure. It has therefore become essential to develop fast algorithms capable of detecting non-covalent interactions not only within proteins but also in protein-protein…
Salvatore Esposito, Adele Naddeo
We discuss in detail very little known results obtained by Majorana as early as 1931, regarding the quantum theory of the chemical bond in homopolar molecules, based on the key concept of exchange interaction. After a brief historical overview of the quantum homopolar valence theory, we address the intriguing issues of…
Authors not listed
The conformational dynamics of the pyrene excimer play a critical role in its unique fluorescence properties. Yet, the influence of multiple local minima on its excited-state behavior remains underexplored. Using a combination of time-dependent density functional theory (TD-DFT) and unsupervised machine learning…
Abdessamad Belfakir, Weibin Li
We study spin-phonon coupled dynamics in the vicinity of a sloped conical intersection created by laser coupling the electronic (spin) and vibrational degrees of freedom of a pair of trapped Rydberg ions. We show that the shape of the potential energy surfaces can be engineered and controlled by exploiting the sideband…
Authors not listed
Understanding the types and locations of interactions between atoms or molecules within a chemical system is a fundamental concern in chemistry. In the field of theoretical and computational chemistry, wavefunction analysis offers various methods based on functions defined in three-dimensional real space, enabling the…
You Xu, Jing Huang
The hydrogen bonds (H-bonds) between backbone amide and carbonyl groups are fundamental to the stability, structure, and dynamics of proteins. A key feature of such hydrogen bonding interactions is that multiple H-bonds can enhance each other when aligned, as such in the α-helix or β-sheet secondary structures. To…
Alexander F. Sax
Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent bonding are small atom groups with short distances between the involved atoms…
Daniel Neumark
Slow electron velocity-map imaging of cryogenically cooled anions (cryo-SEVI) is a high resolution variant of anion photoelectron spectroscopy that has been applied with considerable success over the years to the study of radicals, size-selected clusters, and transition states for unimolecular and bimolecular…