Paired orbitals for different spins equations

Eigenvalue‐type equations for Löwdin–Amos–Hall spin‐paired (corresponding) orbitals are developed to provide an alternative to the standard spin‐polarized Hartree–Fock or Kohn–Sham equations in dealing with broken‐symmetry (BS) states. To derive paired orbitals for different spins (PODS) equations there has been applied Adams–Gilbert “localizing” operator approach. The PODS equations contain different operators for different spins the eigenvectors of which are paired orbitals associated with the same eigenvalue for each pair. Preliminary applications to simple systems show viability of this approach. Although the spectrum of possible applications of the PODS equations seems to be quite wide, they would be especially useful for obtaining and analyzing the Sz = 0 BS solutions for the systems with antiferromagnetic structure. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010

• Publication year

  2008

• Venue

  Journal of Computational Chemistry

• Publication date

  2008-04-07

• Fields of study

  Medicine, Physics, Computer Science

• Identifiers
  DOI 10.1002/jcc.21294arXiv 0804.0967PMID 19408282
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Locating multiple self-consistent field solutions: an approach inspired by metadynamics.

  2008cited by this paper
• Hartree-fock stability and broken symmetry solutions of O2- and S2-anions in external confinement

  2007cited by this paper
• On the definition of local spin in relativistic and nonrelativistic quantum chemistry.

  2007cited by this paper
• Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study.

  2007cited by this paper
• Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory.

  2006cited by this paper
• Electronic structure of iron(II)–porphyrin nitroxyl complexes: Molecular mechanism of fungal nitric oxide reductase (P450nor)

  2006cited by this paper
• GSA algorithm applied to electronic structure II: UHF‐GSA method

  2006cited by this paper
• Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligands.

  2005cited by this paper
• Expansion of the unrestricted determinant in the basis of paired orbitals

  2004cited by this paper
• The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules.

  2004cited by this paper
• Unrestricted density functional theory of the bonding between NO radical and ferrous ion

  2004cited by this paper
• Long-distance electron tunneling in proteins

  2003cited by this paper
• Simple theorems, proofs, and derivations in quantum chemistry

  2003cited by this paper
• The analog of Koopmans' theorem in spin-density functional theory

  2002cited by this paper
• CAS-DFT based on odd-electron density and radical density

  2002cited by this paper
• Projected Unrestricted Hartree-Fock Calculations within the Intermediate Neglect of Differential Overlap Model

  1999cited by this paper
• Simple proof of the pairing theorem

  1997cited by this paper
• Direct inversion in the iterative subspace (DIIS) optimization of open‐shell, excited‐state, and small multiconfiguration SCF wave functions

  1986cited by this paper
• Hartree–Fock stability and symmetry breaking: oxygen doubly negative ion

  1985cited by this paper
• An extension of the pairing theorem

  1985cited by this paper
• Valence bond description of antiferromagnetic coupling in transition metal dimers

  1981cited by this paper
• The Spin-Projected Extended Hartree-Fock Method

  1980cited by this paper
• On the coupling operator method

  1974cited by this paper
• How to resolve the orbital ambiguity to obtain the orbital set which is stable to an excitation

  1974cited by this paper
• Spin projected extended Hartree--Fock equations

  1973cited by this paper
• Computer solution of linear algebraic systems

  1969cited by this paper
• Molecular orbitals in chemistry, physics, and biology (Lowdin, Per-Olov; Pullman, Bernard; eds.)

  1965cited by this paper
• Molecular Orbitals in Chemistry Physics and Biology

  1965cited by this paper
• Spin-Component Analysis of Single-Determinant Wavefunctions

  1963cited by this paper
• Band Theory, Valence Bond, and Tight‐Binding Calculations

  1962cited by this paper
• Orbital Theories of Electronic Structure

  1962cited by this paper
• Single determinant wave functions

  1961cited by this paper
• Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects

  1955cited by this paper

• Docking of disordered independent molecules of novel crystal structure of (N-(4-methoxyphenyl)-2-(3-methyl-2-oxo-3,4-dihydroquinoxalin-1(2H)-yl)acetamide as anti-COVID-19 and anti-Alzheimer's disease. Crystal structure, HSA/DFT/XRD

  2022cites this paper
• Effect of GGBS and curing conditions on strength and microstructure properties of oil well cement slurry

  2021cites this paper
• Analysis of Probiotic Bacteria Genomes: Comparison of CRISPR/Cas Systems and Spacer Acquisition Diversity

  2021cites this paper
• Latin American databases of natural products: biodiversity and drug discovery against SARS-CoV-2

  2021cites this paper
• Influence of chemical structure on thermal, optical and electrochemical properties of conjugated azomethines

  2021cites this paper
• Computational study of the binding mode, action mechanism and potency of pregabalin through molecular docking and quantum mechanical descriptors

  2021cites this paper
• Improving the activity and stability of Bacillus clausii alkaline protease using directed evolution and molecular dynamics simulation.

  2021cites this paper
• Machine learning of metal-ceramic wettability

  2021cites this paper
• Distortion of yttrium bisphthalocyanine (YPc2) upon noncovalent interaction with carbon nanotubes: A DFT study

  2021cites this paper
• Surface adsorption of Crizotinib on carbon and boron nitride nanotubes as Anti-Cancer drug Carriers: COSMO-RS and DFT molecular insights

  2021cites this paper
• Functionalization of fullerene isomers [60, 70, 80 and 82] with R-thiazolidinethione: A DFT study

  2021cites this paper
• Enhancement in the catalytic activity of two-dimensional α-CN by B, Si and P doping for hydrogen evolution and oxygen evolution reactions

  2021cites this paper
• Theoritical evaluation of Citrus Aurantium leaf extract as green inhibitor for chemical and biological corrosion of mild steel in acidic solution: Statistical, molecular dynamics, docking, and quantum mechanics study

  2021cites this paper
• Improving thermostability of (R)-selective amine transaminase from Aspergillus terreus by evolutionary coupling saturation mutagenesis

  2021cites this paper
• Molecular engineering of near-infrared active boron dipyrromethene moiety with various donors and acceptors for tuning the absorption behavior and electron injection of the resultant dyes

  2021cites this paper
• Transition from molecular- to nano-scale segregation in a deep eutectic solvent - water mixture

  2021cites this paper
• Application of two-dimensional materials as anodes for rechargeable metal-ion batteries: A comprehensive perspective from density functional theory simulations

  2021cites this paper
• In-code citation practices in open research software libraries

  2021cites this paper
• 3D-QSAR and molecular docking studies of 4-methyl quinazoline derivatives as PI3Kα inhibitors

  2021cites this paper
• Development of a molecular imprinted electrochemiluminescence sensor for amitriptyline detection: From MD simulations to experimental implementation

  2021cites this paper
• PROJECTION OF SINGLE-DETERMINANT SOLUTIONS OF SPIN-POLARIZED SELF-CONSISTENT FIELD EQUATIONS IN THE BASIS SET OF SPIN-PAIRED ORBITALS

  2021cites this paper
• Basalt powder as a supplementary cementitious material in cement paste for CCS wells: chemical and mechanical resistance of cement formulations for CO2 geological storage sites

  2021cites this paper
• Two branched fructose modification improves tumor targeting delivery of liposomes to breast cancer in intro and in vivo

  2021cites this paper
• Recent advancement on the mechanism of olefin metathesis by Grubbs catalysts: A computational perspective

  2021cites this paper
• DFT study of chain length dependence of alkyl phosphonic acid molecules structure on Al2O3 in pure and mixed monolayers

  2021cites this paper
• 1-Isoquinolinyl phenyl ketone as a corrosion inhibitor: A theoretical study

  2021cites this paper
• When SLIPS meets TIPS: An endogenous lubricant-infused surface by taking the diluent as the lubricant

  2021cites this paper
• Crystal structure, MEP/DFT/XRD, thione ⇔ thiol tautomerization, thermal, docking, and optical/TD-DFT studies of (E)-methyl 2-(1-phenylethylidene)-hydrazinecarbodithioate ligand

  2021cites this paper
• Adsorption properties of acetone, acetoacetic acid and beta-hydroxybutyric acid on armchair (8, 8) gallium nitride nanotube: A Density Functional Theory approach

  2021cites this paper
• 5-Fu inclusion complex capped gold nanoparticles for breast cancer therapy

  2021cites this paper
• MoS2–xSex Nanoparticles for NO Detection at Room Temperature

  2021cites this paper
• Mechanistic Insight into SARS-CoV-2 Mpro Inhibition by Organoselenides: The Ebselen Case Study

  2021cites this paper
• “Molecular insights into the production of few-layer graphene in N-Cyclohexylpyrrolidone + water mixtures”

  2021cites this paper
• Structure and Electronic Properties of Benzimidazole and Cycloheptaimidazole Gold N-heterocyclic Carbenes

  2021cites this paper
• Molecular dynamic simulation on the density of titanium dioxide and silver water-based nanofluids using ternary mixture model

  2021cites this paper
• Assessing collision cross section calculations using MobCal-MPI with a variety of commonly used computational methods

  2021cites this paper
• Effect of the lipid composition and cholesterol on the membrane selectivity of low generations PAMAM dendrimers: A molecular dynamics simulation study

  2021cites this paper
• Interfacial adhesion mechanism between organic polymer coating and hydrating cement paste

  2021cites this paper
• Polydopamine-based molecularly imprinted thin films for electro-chemical sensing of nitro-explosives in aqueous solutions.

  2020cites this paper
• Aluminum electrodeposition from a non-aqueous electrolyte—a combined computational and experimental study

  2020cites this paper
• Mesoporous silica synthesized from natural local kaolin as an effective adsorbent for removing of Acid Red 337 and its application in the treatment of real industrial textile effluent

  2020cites this paper
• Coordination of the natural ligand lapachol to iron(II): synthesis, theoretical study and antiproliferative activity

  2020cites this paper
• Design of an Efficient Inhibitor for the Influenza A Virus M2 Ion Channel

  2020cites this paper
• Identification of potential inhibitors of human methionine aminopeptidase (type II) for cancer therapy: Structure-based virtual screening, ADMET prediction and molecular dynamics studies

  2020cites this paper
• Implementation of magnetic field force in molecular dynamics algorithm: NAMD source code version 2.12

  2020cites this paper
• AMDock: a versatile graphical tool for assisting molecular docking with Autodock Vina and Autodock4

  2020cites this paper
• The importance of residual water for the reactivity of MPTMS with silica on the example of SBA-15

  2020cites this paper
• Triple VTe2/graphene/VTe2 heterostructures as perspective magnetic tunnel junctions

  2020cites this paper
• Structural aspects and activation mechanism of human secretory group IIA phospholipase

  2020cites this paper
• Nucleotide Analog ARL67156 as a Lead Structure for the Development of CD39 and Dual CD39/CD73 Ectonucleotidase Inhibitors

  2020cites this paper
• An effective molecular blocker of ion channel of M2 protein as anti-influenza a drug

  2020cites this paper
• Effect of oxygen adsorption and oxidation on the strain state of Pd nanocrystals

  2020cites this paper
• Dicationic imidazolium-based dicarboxylate ionic liquids: Thermophysical properties and solubility

  2020cites this paper
• A (6-4)-photolyase from the Antarctic bacterium Sphingomonas sp. UV9: recombinant production and in silico features

  2020cites this paper
• Benchmarking the performance of MM/PBSA in virtual screening enrichment using the GPCR-Bench dataset

  2020cites this paper
• Formamide Dehydration and Condensation on Acidic Montmorillonite: Mechanistic Insights from Ab-Initio Periodic Simulations

  2020cites this paper
• TiO2 nanotube array-modified electrodes for L-cysteine biosensing: experimental and density-functional theory study

  2020cites this paper
• A natural occurring bifunctional CPD/(6-4)-photolyase from the Antarctic bacterium Sphingomonas sp. UV9

  2020cites this paper
• Structural motives controlling the binding affinity of 9,10-bis(methylpyridinium)anthracenes towards DNA.

  2020cites this paper
• Identification of inhibitor binding hotspots in Acinetobacter baumannii β-ketoacyl acyl carrier protein synthase III using molecular dynamics simulation.

  2020cites this paper
• Identification of key sites determining the cofactor specificity and improvement of catalytic activity of a steroid 5β-reductase from Capsella rubella.

  2020cites this paper
• Theoretical and experimental comparative study of nonlinear properties of imidazolium cation based ionic liquids

  2020cites this paper
• Electronic transitions in layered hydroxides: Consequences of trigonal distortion of octahedral symmetry.

  2020cites this paper
• Molecular docking and dynamic simulations of some medicinal plants compounds against SARS-CoV-2: an in silico study

  2020cites this paper
• Effect of low frequency phonons on structural properties of ZIFs with SOD topology

  2020cites this paper
• Rational development of molecular imprinted carbon paste electrode for Furazolidone detection: theoretical and experimental approach

  2020cites this paper
• Antidiabetic and hepatoprotective potential of whole plant extract and isolated compounds of Aeginetia indica.

  2020cites this paper
• Mycotoxins aptasensing: From molecular docking to electrochemical detection of deoxynivalenol.

  2020cites this paper
• Three Alkaloids from an Apocynaceae Species, Aspidosperma spruceanum as Antileishmaniasis Agents by In Silico Demo-case Studies

  2020cites this paper
• Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

  2020cites this paper
• DFT studies of 2-mercaptobenzothiazole and 2-mercaptobenzimidazole as corrosion inhibitors for copper

  2020cites this paper
• Formulation and molecular docking simulation study of luliconazole nanosuspension–based nanogel for transdermal drug delivery using modified polymer

  2020cites this paper
• (8-Amino)quinoline and (4-Amino)phenanthridine Complexes of Re(CO)3 Halides.

  2020cites this paper
• Computational investigation of flavonol-based GLP-1R agonists using DFT calculations and molecular docking

  2020cites this paper
• Characterization of two sugar transporters responsible for efficient xylose uptake in an oleaginous yeast Candida tropicalis SY005.

  2020cites this paper
• Synthesis of graphene oxide nanosheets decorated by nanoporous zeolite-imidazole (ZIF-67) based metal-organic framework with controlled-release corrosion inhibitor performance: Experimental and detailed DFT-D theoretical explorations.

  2020cites this paper
• A thermostable glucose oxidase from Aspergillus heteromophus CBS 117.55 with broad pH stability and digestive enzyme resistance.

  2020cites this paper
• Preparation and characterization of spiro-acridine derivative and 2-hydroxypropyl-β-cyclodextrin inclusion complex

  2020cites this paper
• Electrocatalytic reduction of CO2 to CO over iron phthalocyanine-modified graphene nanocomposites

  2020cites this paper
• Pancreatic lipase-inhibiting protein hydrolysate and peptides from seabuckthorn seed meal: Preparation optimization and inhibitory mechanism

  2020cites this paper
• Pore opening and breathing transitions in metal-organic frameworks: Coupling adsorption and deformation.

  2020cites this paper
• Oxygen reduction reaction: Semi-empirical quantum mechanical and electrochemical study of Printex L6 carbon black

  2020cites this paper
• In silico study for prediction of novel bioactivities of the endophytic fungal alkaloid, mycoleptodiscin B for human targets.

  2020cites this paper
• Micro/nano needles for advanced drug delivery

  2020cites this paper
• Synthesis and molecular design of mono aspirinate thiourea-azo hybrid molecules as potential antibacterial agents

  2020cites this paper
• Anacardic Acid Complexes as Possible Agents Against Alzheimer’s Disease Through Their Antioxidant, In vitro, and In silico Anticholinesterase and Ansiolic Actions

  2020cites this paper
• Molecular docking and dynamics studies on plasmepsin V of malarial parasite Plasmodium vivax

  2020cites this paper
• Inclusion of isolated α-amino acids along the polylactide chain through organocatalytic ring-opening copolymerization

  2020cites this paper
• Thermoplastic polyurethane – Ti3C2(Tx) MXene nanocomposite: The influence of functional groups upon the matrix–reinforcement interaction

  2020cites this paper
• Dependence of cellulose dissolution in quaternary ammonium acetates/DMSO on the molecular structure of the electrolyte: use of solvatochromism, micro-calorimetry, and molecular dynamics simulations

  2020cites this paper
• Elementary steps and site requirements in formic acid dehydration reactions on anatase and rutile TiO2 surfaces

  2020cites this paper
• Standard substances free quantification makes LC/ESI/MS non-targeted screening of pesticides in cereals comparable between labs.

  2020cites this paper
• Nitrogen-decorated borophene: An empowering contestant for hydrogen storage

  2020cites this paper
• Effect of pH on the efficiency of sodium hexametaphosphate as calcium carbonate scale inhibitor at high temperature and high pressure

  2020cites this paper
• Multifaceted targeting of neurodegeneration with bioactive molecules of saffron (Crocus sativus): An insilco evidence-based hypothesis.

  2020cites this paper
• Leishmanicidal Potential of Hardwickiic Acid Isolated From Croton sylvaticus

  2020cites this paper
• Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins

  2020cites this paper
• Predicting the photoresponse of soot nuclei: Spectroscopic characteristics of aromatic aggregates containing five-membered rings

  2020cites this paper
• Insights into the trapping mechanism of light metals on C2N-h2D: Utilisation as an anode material for metal ion batteries

  2020cites this paper
• On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study

  2020cites this paper