quantum computational software (Chronus Pharmaceuticals)
90
Structured Review
Chronus Pharmaceuticals
quantum computational software
Quantum Computational Software, supplied by Chronus Pharmaceuticals, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/quantum+computational+software/quantum+computational+software/pm39508510-190-2-1
Average 90 stars, based on 1 article reviews
Quantum Computational Software, supplied by Chronus Pharmaceuticals, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/quantum+computational+software/quantum+computational+software/pm39508510-190-2-1
Average 90 stars, based on 1 article reviews
quantum computational software - by Bioz Stars,
2026-10
90/100 stars
Images
Related Articles
Software:Article Title: Solvent Induced Proton Polarization within the Nuclear-Electronic Orbital Framework. Article Snippet: To explicitly account for nuclear quantum effects and solvent environments in simulations of chemical processes, the nuclear-electronic orbital approach is coupled with a polarizable continuum model (PCM).. This NEO−PCM approach is used to explore the influence of solvation on nuclear polarization through applications to a water dimer and a set of protonated water tetramers.. Nuclear polarization in these species is analyzed in terms of changes in proton density and oxygen−hydrogen bond length. Article Title: Exact-Two-Component Complete Active Space Method with Variational Treatment of Magnetic Field and Spin-Orbit Coupling: Application to X-ray Magnetic Circular Dichroism Spectroscopy. Article Snippet: We introduce an exact-two-component complete active space self-consistent-field (X2C-CASSCF) method formulated under the restricted-magnetic-balance condition.. This framework allows for the nonperturbative treatment of static magnetic fields using gauge-including atomic orbitals (GIAOs).. The GIAOX2C-CASSCF methodology effectively captures all microstates within the same 2J + 1-degenerate manifold and their splitting in a static magnetic field, which are not accessible through singlereference-based methods. Article Title: Nuclear-Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics. Article Snippet: Hybrid quantum mechanical/molecular mechanical (QM/MM) methods allow simulations of chemical reactions in atomistic solvent and heterogeneous environments such as proteins.. Herein, the nuclear−electronic orbital (NEO) QM/MM approach is introduced to enable the quantization of specified nuclei, typically protons, in the QM region using a method such as NEO-density functional theory (NEO-DFT).. This approach includes proton delocalization, polarization, anharmonicity, and zero-point energy in geometry optimizations and dynamics. Article Title: State Interaction for Relativistic Four-Component Methods: Choose the Right Zeroth-Order Hamiltonian for Late-Row Elements. Article Snippet: We present several schemes based on the spin-separation of the Dirac−Coulomb−Breit Hamiltonian for the perturbative treatment of relativistic four-component Hamiltonians within the state interaction framework.. While state interaction approaches traditionally use zerothorder scalar-relativistic states, we develop augmented zeroth-order Hamiltonians with increasing accuracy and investigate convergence to the variational limit as a function of the choice of zeroth-order Hamiltonian.. The state interaction schemes developed in this work are benchmarked using ground-state fine-structure splitting of late-row atoms and diatomic hyrides. Article Title: Relativistic resolution-of-the-identity with Cholesky integral decomposition. Article Snippet: In this study, we present an efficient integral decomposition approach called the restricted-kinetic-balance resolution-of-the-identity (RKBRI) algorithm, which utilizes a tunable RI method based on the Cholesky integral decomposition for in-core relativistic quantum chemistry calculations.. The RKB-RI algorithm incorporates the restricted-kinetic-balance condition and offers a versatile framework for accurate computations.. Notably, the Cholesky integral decomposition is employed not only to approximate symmetric large-component electron repulsion integrals but also those involving small-component basis functions. Article Title: Dirac-Coulomb-Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory. Article Snippet: We present a relativistic equation-of-motion coupled-cluster with single and double excitation formalism within the exact two-component framework (X2C-EOM-CCSD), where both scalar relativistic effects and spin−orbit coupling are variationally included at the reference level.. Three different molecular mean-field treatments of relativistic corrections, including the one-electron, Dirac−Coulomb, and Dirac−Coulomb−Breit Hamiltonian, are considered in this work.. Benchmark calculations include atomic excitations and fine-structure splittings arising from spin−orbit coupling. Article Title: Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac-Coulomb-Breit-Parameterized Effective Spin-Orbit Coupling. Article Snippet: In photochemical processes, spin−orbit coupling plays a crucial role in determining the outcome of the reaction.. However, the exact treatment of the Dirac−Coulomb−Breit twoelectron operator required for rigorous inclusion of spin−orbit coupling is computationally prohibitive.. To address this challenge, we present a Dirac−Coulomb−Breit-parameterized screenednuclear spin-orbit factor to approximate two-electron spin−orbit couplings in the effective one-electron spin−orbit Hamiltonian. |