On the public citation graph

An open-shell spin-restricted coupled cluster method: application to ionization potentials in nitrogen

https://doi.org/10.1021/j100322a004
0 signed · 542 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.
Claim with ORCID
Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.2139/ssrn.4868374openalex-extracted
Weakly Bound Mercury-Noble Gas Adducts: Strength, Range and Nature of the Interaction, Spectroscopic and Thermodynamical Properties
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)63:2<557::aid-qua25>3.0.co;2-3openalex-snapshot
Ionization potentials and electron affinities of Cu, Ag, and Au: Electron correlation and relativistic effects
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)67:4<205::aid-qua2>3.0.co;2-zopenalex-snapshot
Model study of the impact of orbital choice on the accuracy of coupled-cluster energies. I. Single-reference-state formulation
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)67:4<221::aid-qua3>3.0.co;2-xopenalex-snapshot
Model study of the impact of orbital choice on the accuracy of coupled-cluster energies. II. Valence-universal coupled-cluster method
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)67:4<239::aid-qua4>3.0.co;2-wopenalex-snapshot
Model study of the impact of orbital choice on the accuracy of coupled-cluster energies. III. State-universal coupled-cluster method
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<601::aid-qua6>3.0.co;2-zopenalex-snapshot
Investigation of an asymmetric triple-excitation correction for coupled-cluster energies
inferred← citeshttps://doi.org/10.1002/0470845015.caa003openalex-snapshot
ACES II
inferred← citeshttps://doi.org/10.1002/0470845015.cca053openalex-snapshot
Basis Sets: Correlation Consistent Sets
inferred← citeshttps://doi.org/10.1002/0470845015.cca058openalex-snapshot
Coupled‐cluster Theory
inferred← citeshttps://doi.org/10.1002/0470845015.csa020openalex-snapshot
Spin Contamination
inferred← citeshttps://doi.org/10.1002/9780470125823.ch2openalex-snapshot
Applications of Post‐Hartree—Fock Methods: A Tutorial
inferred← citeshttps://doi.org/10.1002/9780470125908.ch1openalex-snapshot
Calculations on Open‐Shell Molecules: A Beginner's Guide
inferred← citeshttps://doi.org/10.1002/9780470125915.ch2openalex-snapshot
An Introduction to Coupled Cluster Theory for Computational Chemists
inferred← citeshttps://doi.org/10.1002/9780470141694.ch1openalex-snapshot
A Critical Assessment of Coupled Cluster Method in Quantum Chemistry
inferred← citeshttps://doi.org/10.1002/9781119356059.ch4openalex-snapshot
The Quantum Chemistry of Open‐Shell Species
inferred← citeshttps://doi.org/10.1002/ange.201701784openalex-snapshot
Formation Mechanism of NF4+ Salts and Extraordinary Enhancement of the Oxidizing Power of Fluorine by Strong Lewis Acids
inferred← citeshttps://doi.org/10.1002/anie.201701784openalex-snapshot
Formation Mechanism of NF4+ Salts and Extraordinary Enhancement of the Oxidizing Power of Fluorine by Strong Lewis Acids
inferred← citeshttps://doi.org/10.1002/chem.200600529openalex-snapshot
Methyl Vinyl Ketone+OH and Methacrolein+OH Oxidation Reactions: A Master Equation Analysis of the Pressure‐ and Temperature‐Dependent Rate Constants
inferred← citeshttps://doi.org/10.1002/chem.201504929openalex-snapshot
Unravelling Mechanistic Aspects of the Gas‐Phase Ethanol Conversion: An Experimental and Computational Study on the Thermal Reactions of MO2+ (M=Mo, W) with Ethanol
inferred← citeshttps://doi.org/10.1002/chem.201704193openalex-snapshot
Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium
inferred← citeshttps://doi.org/10.1002/chem.201803932openalex-snapshot
Gas Phase Hydrolysis and Oxo‐Exchange of Actinide Dioxide Cations: Elucidating Intrinsic Chemistry from Protactinium to Einsteinium
inferred← citeshttps://doi.org/10.1002/cphc.201100341openalex-snapshot
Electronic Structures and Thermochemical Properties of the Small Silicon‐Doped Boron Clusters BnSi (n=1–7) and Their Anions
inferred← citeshttps://doi.org/10.1002/cphc.201101008openalex-snapshot
The Beryllium Pentamer: Trailing an Uneven Sequence of Dissociation Energies
inferred← citeshttps://doi.org/10.1002/jcc.20573openalex-snapshot
PSI3: An open‐source Ab Initio electronic structure package
inferred← citeshttps://doi.org/10.1002/jcc.24468openalex-snapshot
Explicitly correlated frequency‐independent second‐order green's function for accurate ionization energies
inferred← citeshttps://doi.org/10.1002/jcc.540141204openalex-snapshot
Distributed data parallel coupled‐cluster algorithm: Application to the 2‐hydroxypyridine/2‐pyridone tautomerism
inferred← citeshttps://doi.org/10.1002/jcc.70291openalex-snapshot
Numerical Integration of Slater Basis Functions Over Prolate Spheroidal Grids
inferred← citeshttps://doi.org/10.1002/kin.21191openalex-snapshot
Experimental and theoretical investigation of the reaction of RO2 radicals with OH radicals: Dependence of the HO2 yield on the size of the alkyl group
inferred← citeshttps://doi.org/10.1002/qua.10019openalex-snapshot
A new version of the multireference averaged coupled‐pair functional (MR‐ACPF‐2)
inferred← citeshttps://doi.org/10.1002/qua.10328openalex-snapshot
Ab initio calculations and modeling of three‐dimensional adiabatic and diabatic potential energy surfaces of F(2P)···H2(1Σ+) Van der Waals complex
inferred← citeshttps://doi.org/10.1002/qua.20359openalex-snapshot
Accurate heats of formation and acidities for H3PO4, H2SO4, and H2CO3 from ab initio electronic structure calculations
inferred← citeshttps://doi.org/10.1002/qua.21738openalex-snapshot
A compact spin‐free combinatoric open‐shell coupled cluster theory applied to single‐reference doublets
inferred← citeshttps://doi.org/10.1002/qua.560440824openalex-snapshot
Basis set quantum chemistry and quantum Monte Carlo: Selected atomic and molecular results
inferred← citeshttps://doi.org/10.1002/qua.560440876openalex-snapshot
The ACES II program system
inferred← citeshttps://doi.org/10.1002/qua.560480809openalex-snapshot
Triple excitations in coupled-cluster theory: Energies and analytical derivatives
inferred← citeshttps://doi.org/10.1002/qua.560490502openalex-snapshot
Localized Hartree product orbitals in correlated studies of molecules
inferred← citeshttps://doi.org/10.1002/qua.560520121openalex-snapshot
On the accuracy of molecular properties by coupled‐cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical
inferred← citeshttps://doi.org/10.1002/qua.560550214openalex-snapshot
Spin‐Adapted restricted Hartree–Fock reference coupled‐cluster theory for open‐shell systems: Noniterative triples for noncanonical orbitals
inferred← citeshttps://doi.org/10.1002/qua.560560302openalex-snapshot
Unitary group approach to spin‐adapted open‐shell coupled cluster theory
inferred← citeshttps://doi.org/10.1006/jmsp.2001.8503openalex-snapshot
A Theoretical Study of ã4A2 CH2+
inferred← citeshttps://doi.org/10.1007/978-3-642-41315-5_7openalex-snapshot
The Boron conundrum: the case of cationic clusters $${\rm{B}}^{+}_{n}$$ with n = 2–20
inferred← citeshttps://doi.org/10.1007/978-3-642-57890-8_3openalex-snapshot
Coupled-cluster Methods in Quantum Chemistry
inferred← citeshttps://doi.org/10.1007/978-3-662-10421-7_33openalex-snapshot
Multireference many-body methods. Perspective on “Linked-cluster expansions for the nuclear many-body problem”
inferred← citeshttps://doi.org/10.1007/978-94-011-0193-6_2openalex-snapshot
Achieving Chemical Accuracy with Coupled-Cluster Theory
inferred← citeshttps://doi.org/10.1007/bf01113327openalex-snapshot
The automated solution of second quantization equations with applications to the coupled cluster approach
inferred← citeshttps://doi.org/10.1007/bf01113551openalex-snapshot
Polarized basis sets for high-level-correlated calculations of molecular electric properties
inferred← citeshttps://doi.org/10.1007/bf01114980openalex-snapshot
Structure, epr parameters, and reactivity of organic free radicals from a density functional approach
inferred← citeshttps://doi.org/10.1007/bf01117420openalex-snapshot
Restricted Hartree-Fock and unrestricted Hartree-Fock as reference states in many-body perturbation theory: a critical comparison of the two approaches
inferred← citeshttps://doi.org/10.1007/bf01119621openalex-snapshot
Application of open-shell coupled cluster theory to the ground state of GaAs
inferred← citeshttps://doi.org/10.1007/bf01119666openalex-snapshot
Multireference coupled cluster theory in Fock space
inferred← citeshttps://doi.org/10.1007/s00214-005-0681-9openalex-snapshot
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
inferred← citeshttps://doi.org/10.1007/s00214-006-0108-2openalex-snapshot
Towards the Development and Applications of Manifestly Spin-free Multi-reference Coupled Electron-pair Approximation-like Methods: A State Specific Approach
inferred← citeshttps://doi.org/10.1007/s00214-012-1241-8openalex-snapshot
The Boron conundrum: the case of cationic clusters B n + with n = 2–20
inferred← citeshttps://doi.org/10.1007/s00214-014-1474-9openalex-snapshot
Quantum chemical characterization of the $${\tilde{X}}(^{1} A_{1} )$$ X ~ ( 1 A 1 ) , $${\tilde{a}}(^{3} B_{1} )$$ a ~ ( 3 B 1 ) , $${\tilde{A}}(^{1} B_{1} )$$ A ~ ( 1 B 1 ) and $${\tilde{B}}(2{}^{1}A_{1} )$$ B ~ ( 2 1 A 1 ) states of diiodomethylene and the enthalpies of formation of…
inferred← citeshttps://doi.org/10.1007/s00214-014-1515-4openalex-snapshot
Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods
inferred← citeshttps://doi.org/10.1007/s00894-023-05512-9openalex-snapshot
Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be
inferred← citeshttps://doi.org/10.1016/0009-2614(88)85201-1openalex-snapshot
An application of the full CCSDT coupled-cluster method to potential energy curves: The CH4→CH3+H dissociation
inferred← citeshttps://doi.org/10.1016/0009-2614(89)85202-9openalex-snapshot
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
inferred← citeshttps://doi.org/10.1016/0009-2614(89)85246-7openalex-snapshot
Coupled-cluster, unitary coupled-cluster and MBPT(4) open-shell analytical gradient methods
inferred← citeshttps://doi.org/10.1016/0009-2614(89)87584-0openalex-snapshot
Multi-reference coupled-cluster methods for ionization potentials with partial inclusion of triple excitations
inferred← citeshttps://doi.org/10.1016/0009-2614(90)85641-oopenalex-snapshot
A remarkable large effect of spin contamination on calculated vibrational frequencies
inferred← citeshttps://doi.org/10.1016/0009-2614(91)80203-aopenalex-snapshot
Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions
inferred← citeshttps://doi.org/10.1016/0009-2614(91)87066-kopenalex-snapshot
A coupled-cluster study of the photoelectron spectra of C−4
inferred← citeshttps://doi.org/10.1016/0009-2614(91)90005-topenalex-snapshot
The open-shell restricted Hartree—Fock singles and doubles coupled-cluster method including triple excitations CCSD (T): application to C+3
inferred← citeshttps://doi.org/10.1016/0009-2614(91)90478-ropenalex-snapshot
Many-body perturbation theory with a restricted open-shell Hartree—Fock reference
inferred← citeshttps://doi.org/10.1016/0009-2614(92)80108-nopenalex-snapshot
The form of spin orbitals for open-shell restricted Hartree—Fock reference functions
inferred← citeshttps://doi.org/10.1016/0009-2614(92)85644-popenalex-snapshot
Coupled-cluster method for open-shell singlet states
inferred← citeshttps://doi.org/10.1016/0009-2614(93)89023-bopenalex-snapshot
The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states
inferred← citeshttps://doi.org/10.1016/0009-2614(94)00815-9openalex-snapshot
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
inferred← citeshttps://doi.org/10.1016/0009-2614(94)01075-7openalex-snapshot
Combined experimental and theoretical study of the C-H bond strength and the gas phase acidity of triacetylene, C6H2, and the electron affinity of the C6H. radical
inferred← citeshttps://doi.org/10.1016/0009-2614(94)01227-xopenalex-snapshot
Computation of ionization potentials using the unitary group based open-shell coupled-cluster theory
inferred← citeshttps://doi.org/10.1016/0009-2614(95)01420-9openalex-snapshot
Radical hydrogen transfer reactions: benchmark calculations on the C2H4…H…C2H4 transition state
inferred← citeshttps://doi.org/10.1016/b978-0-444-89022-1.50009-2openalex-snapshot
Carbon Clusters: The Synergism Between Theory and Experiment
inferred← citeshttps://doi.org/10.1016/j.chemphys.2004.05.028openalex-snapshot
An improved potential energy surface for the F+H2 reaction
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.03.016openalex-snapshot
TD-DFT benchmark: Excited states of atoms and atomic ions
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114397openalex-snapshot
Electronic, spectroscopic, dynamic and thermodynamic properties of systems formed by noble gases and oxygen
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114436openalex-snapshot
Insight into the reactions of n-, iso-, sec- and tert-Butylperoxy radicals with hydroperoxyl radical in the Atmosphere: Reaction Mechanism, thermodynamic analysis and kinetics
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114797openalex-snapshot
Weakly bound mercury-noble gas adducts: Strength, range and nature of the interaction, spectroscopic and thermodynamical properties
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115238openalex-snapshot
The interatomic bond between Cd and noble gas atoms: The nature of the intermolecular forces, the stability of the adducts, their spectroscopic and thermodynamical properties
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.07.053openalex-snapshot
A theoretical study on structure and spectroscopy of C4H2+ isomers
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.11.033openalex-snapshot
Structures and stabilities of hemi-bonded vs proton-transferred isomers of dimer radical cation systems (XH3YH3)+ (X,Y = N, P, As)
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.05.017openalex-snapshot
Towards core-excitation spectra in attosecond spectroscopy: A coupled-cluster study of ClF
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138386openalex-snapshot
Investigation of strength and nature of the weak intermolecular bond in NH2 radical-noble gas atom adducts and evaluation of their basic spectroscopic features
inferred← citeshttps://doi.org/10.1016/j.ijms.2004.09.018openalex-snapshot
Theoretical methods that help understanding the structure and reactivity of gas phase ions
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.10.032openalex-snapshot
Silylidene (SiCH2) and its isomers: Anharmonic rovibrational analyses for silylidene, silaacetylene, and silavinylidene
inferred← citeshttps://doi.org/10.1016/j.saa.2020.119049openalex-snapshot
Spectroscopy, lifetime, and charge-displacement of the methanol-noble gas complexes: An integrated experimental-theoretical investigation
inferred← citeshttps://doi.org/10.1016/s0009-2614(00)00568-6openalex-snapshot
Determination of the CC bond dissociation energy in C3N radical
inferred← citeshttps://doi.org/10.1016/s0009-2614(00)00600-xopenalex-snapshot
Explicitly correlated R12 coupled cluster calculations for open shell systems
inferred← citeshttps://doi.org/10.1016/s0009-2614(00)00644-8openalex-snapshot
The expectation value of the spin operator as a diagnostic tool in coupled cluster theory
inferred← citeshttps://doi.org/10.1016/s0009-2614(00)01475-5openalex-snapshot
Ab initio determination of the anharmonic vibrational spectra of P2O in the region 200–2000 cm−1
inferred← citeshttps://doi.org/10.1016/s0009-2614(01)01475-0openalex-snapshot
Characterization of the and electronic states of CH2+
inferred← citeshttps://doi.org/10.1016/s0009-2614(01)01500-7openalex-snapshot
A compact spin-free cluster expansion formalism for simple open-shell configurations
inferred← citeshttps://doi.org/10.1016/s0009-2614(02)01546-4openalex-snapshot
The electronic structure of SiO3: a problematic example for coupled cluster methods
inferred← citeshttps://doi.org/10.1016/s0009-2614(96)01213-4openalex-snapshot
Ab initio MO studies on the photodissociation of the methoxy family CX3Y (X H, F; Y O, S) from the Ã2A1 state
inferred← citeshttps://doi.org/10.1016/s0022-2852(02)00050-4openalex-snapshot
Electronic absorption spectra of CCS− and CCS in neon matrices
inferred← citeshttps://doi.org/10.1016/s0065-3276(08)60533-xopenalex-snapshot
A Critical Assessment of Multireference-Fock Space CCSD and Perturbative Third-Order Triples Approximations for Photoelectron Spectra and Quasidegenerate Potential Energy Surfaces
inferred← citeshttps://doi.org/10.1016/s0065-3276(08)60534-1openalex-snapshot
EOMXCC: A New Coupled-Cluster Method for Electronic Excited States
inferred← citeshttps://doi.org/10.1016/s0079-6107(98)00031-5openalex-snapshot
Ab initio characterization of building units in peptides and proteins
inferred← citeshttps://doi.org/10.1016/s0166-1280(96)04921-4openalex-snapshot
Full configuration interaction benchmarks for the ?3B1, ã 1A1, ? 1B1 and ? 1A1 states of methylene
inferred← citeshttps://doi.org/10.1016/s0166-1280(97)90275-xopenalex-snapshot
Full configuration interaction benchmarks for the states of methylene
inferred← citeshttps://doi.org/10.1016/s0277-5387(02)00830-6openalex-snapshot
X 3Σ− and à 3Π electronic states of linear disilaketenylidene (SiSiO): analysis of the Renner effect in the à 3Π state. Comparison with the analogous multiple bonded systems SiCO, CSiO, and CCO
inferred← citeshttps://doi.org/10.1016/s0368-2048(00)00134-1openalex-snapshot
Theoretical investigations of free radicals and negative molecular ions and their calculated photoelectron spectra
inferred← citeshttps://doi.org/10.1016/s1387-3806(03)00095-2openalex-snapshot
The gas and solution phase acidities of HNO, HOONO, HONO, and HONO2
inferred← citeshttps://doi.org/10.1016/s1387-3806(98)14213-6openalex-snapshot
Mg+NO and Mg+ON: potentially important ionospheric species
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c02434openalex-snapshot
Periodic Trends within Actinyl(VI) Nitrates and Their Structures, Vibrational Spectra, and Electronic Properties
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b02619openalex-snapshot
Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c05025openalex-snapshot
Characterization of Bonding Motifs in Actinide Fluoride Compounds with the Actinide (Ac–U) in the Maximum Oxidation State Using Electronic Structure Theory
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b00196openalex-snapshot
Formation and Characterization of Homoleptic Thorium Isocyanide Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b01293openalex-snapshot
Uranium(IV) Chloride Complexes: UCl62– and an Unprecedented U(H2O)4Cl4 Structural Unit
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b03235openalex-snapshot
Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b03690openalex-snapshot
A Computational Assessment of Actinide Dioxide Cations AnO22+for An = U to Lr: The Limited Stability Range of the Hexavalent Actinyl Moiety, [O═An═O]2+
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00990openalex-snapshot
Symmetry Dilemma of Doubly Hybrid Density Functionals for Equilibrium Molecular Property Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00460openalex-snapshot
When Gold Is Not Enough: Platinum Standard of Quantum Chemistry with N7 Cost
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00122openalex-snapshot
Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00459openalex-snapshot
Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00992openalex-snapshot
Multireference Equation-of-Motion Driven Similarity Renormalization Group: Theoretical Foundations and Applications to Ionized States
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02029openalex-snapshot
The Electronic Structure and Properties of First-Row Transition Metal Oxides
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00137openalex-snapshot
Black-Box Description of Electron Correlation with the Spin-Extended Configuration Interaction Model: Implementation and Assessment
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00110openalex-snapshot
Block-Correlated Coupled Cluster Theory with up to Five-Pair Correlation for Accurate Static Correlation of High-Spin Strongly Correlated Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00587openalex-snapshot
Accurate Spin-State Energetics for Aryl Carbenes
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00680openalex-snapshot
Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00456openalex-snapshot
Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c00453openalex-snapshot
Photodissociation and Theory to Investigate Uranium Oxide Cluster Cations
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c03733openalex-snapshot
Energetic Properties, Spectroscopy, and Reactivity of NF3O
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c05925openalex-snapshot
Calculated Ionization Potentials of MO3 and MO2 for M = U, Mo, W, and Nd
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c05940openalex-snapshot
Three-Body Dispersion Corrections to the Spherical Atom Model: The PFD-3B Density Functional
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c08171openalex-snapshot
Hydrolysis of Metal Dioxides Differentiates d-block from f-block Elements: Pa(V) as a 6d Transition Metal; Pr(V) as a 4f “Lanthanyl”
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c09766openalex-snapshot
Th2O–, Th2Au–, and Th2AuO1,2– Anions: Photoelectron Spectroscopic and Computational Characterization of Energetics and Bonding
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c11393openalex-snapshot
Bond Dissociation Energies in Heavy Element Chalcogen and Halogen Small Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c01381openalex-snapshot
High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Vanadium Methylidene, Vanadium Methyl Species, and Their Cations (VCH2/VCH2+, VCH3/VCH3+)
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c04048openalex-snapshot
Hydrolysis of Small Oxo/Hydroxo Molecules Containing High Oxidation State Actinides (Th, Pa, U, Np, Pu): A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c07598openalex-snapshot
Interaction of Th with H0/–/+: Combined Experimental and Theoretical Thermodynamic Properties
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c01340openalex-snapshot
Theoretical Rovibrational Spectroscopy of Magnesium Tricarbide–Multireference Character Thwarts a Full Analysis of All Isomers
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c01460openalex-snapshot
Molecular Properties of Thorium Hydrides: Electron Affinities and Thermochemistry
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c03115openalex-snapshot
Experimental and Computational Description of the Interaction of H and H– with U
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c04690openalex-snapshot
Protactinium and Actinium Monohydrides: A Theoretical Study on Their Spectroscopic and Thermodynamic Properties
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c05340openalex-snapshot
Electronic Structure Investigation of NO2 and NO Binding on Vanadium Oxides
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06012openalex-snapshot
Electronic Properties of UN and UN – from Photoelectron Spectroscopy and Correlated Molecular Orbital Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06978openalex-snapshot
Theoretical and Experimental Study of the Spectroscopy and Thermochemistry of UC+/0/–
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c08556openalex-snapshot
Bonding, Thermodynamics, and Spectroscopy of the Metal Borides UB0/+/– and WB0/+/–
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c00891openalex-snapshot
Energetic and Electronic Properties of NpH0/+/– and PuH0/+/–
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c05808openalex-snapshot
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c06409openalex-snapshot
NHC Carbene–Metal Complex Ligand Binding Energies
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c02845openalex-snapshot
Energetic and Electronic Properties of UO0/± and UF0/±
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c06356openalex-snapshot
Electronic Structure of Diatomic Nickel Sulfide
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c08358openalex-snapshot
Energetic and Electronic Properties of AcX and LaX (X = O and F)
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c08364openalex-snapshot
Energetic and Electronic Properties of UX+/0/– for X = Li and Be and Comparison of the Properties of the Uranium Atom Binding to 2nd Row Elements Li–F
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b07697openalex-snapshot
Molecular and Dissociative Adsorption of Water on (TiO2)n Clusters, n = 1–4
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b07939openalex-snapshot
Rotationally Resolved State-to-State Photoelectron Study of Molybdenum Monoxide Cation (MoO+)
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b08618openalex-snapshot
Reliable Potential Energy Surfaces for the Reactions of H2O with ThO2, PaO2+, UO22+, and UO2+
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c05402openalex-snapshot
The Electronic Structure of Zirconium and Hafnium Monochalcogenides
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c05513openalex-snapshot
The Electronic Structure of Boron, Aluminum, and Scandium Monoxides: BO, AlO, and ScO
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c06404openalex-snapshot
Theoretical Electronic Spectroscopy of Gas Phase Transition Metal Acetylide Cations (MCCH + , M = Sc···Zn)
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b00918openalex-snapshot
Energetic Properties and Electronic Structure of [Si,N,S] and [Si,P,S] Isomers
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b09491openalex-snapshot
High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Titanium Oxides and Their Cations (TiOn/TiOn+, n = 1 and 2)
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b12673openalex-snapshot
Energetic Properties and Electronic Structure of [C,N,O,P] and [C,N,S,P] Isomers
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b09056openalex-snapshot
Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05493openalex-snapshot
High-Level Ab Initio Predictions for the Ionization Energy, Bond Dissociation Energies, and Heats of Formation of Vanadium Methylidyne Radical and Its Cation (VCH/VCH+)
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b06026openalex-snapshot
Formation of Cerium and Neodymium Isocyanides in the Reactions of Cyanogen with Ce and Nd Atoms in Argon Matrices
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c02362openalex-snapshot
Block-Correlated Coupled Cluster Theory Based on the Generalized Valence Bond Reference for Singlet–Triplet Energy Gaps of Strongly Correlated Systems
inferred← citeshttps://doi.org/10.1021/cr2001417openalex-snapshot
Multireference Nature of Chemistry: The Coupled-Cluster View
inferred← citeshttps://doi.org/10.1021/ct200292zopenalex-snapshot
Spin-Restriction in Explicitly Correlated Coupled Cluster Theory: The Z-Averaged CCSD(2) R12 Approach
inferred← citeshttps://doi.org/10.1021/ct300753dopenalex-snapshot
Characterization of the t-Butyl Radical and Its Elusive Anion
inferred← citeshttps://doi.org/10.1021/ct400216hopenalex-snapshot
A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches
inferred← citeshttps://doi.org/10.1021/ct400316mopenalex-snapshot
Performance of the EOMIP-CCSD(2) Method for Determining the Structure and Properties of Doublet Radicals: A Benchmark Investigation
inferred← citeshttps://doi.org/10.1021/ct400642yopenalex-snapshot
Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges
inferred← citeshttps://doi.org/10.1021/ct800047topenalex-snapshot
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
inferred← citeshttps://doi.org/10.1021/ct900260gopenalex-snapshot
Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory
inferred← citeshttps://doi.org/10.1021/ic0609103openalex-snapshot
Synthesis and Characterization of Silyldichloramines, Their Reactions with F- Ions, Instability of N2Cl2 and NCl2-, and Formation of NCl3
inferred← citeshttps://doi.org/10.1021/ic100471sopenalex-snapshot
Dinitrogen Difluoride Chemistry. Improved Syntheses ofcis- andtrans-N2F2, Synthesis and Characterization of N2F+Sn2F9−, Ordered Crystal Structure of N2F+Sb2F11−, High-Level Electronic Structure Calculations ofcis-N2F2,trans-N2F2, F2N═N, and N2F+, and Mechanism of thetrans−cisIsomerization of N2F2
inferred← citeshttps://doi.org/10.1021/ic101481copenalex-snapshot
Thermochemistry of Lewis Adducts of BH3 and Nucleophilic Substitution of Triethylamine on NH3BH3 in Tetrahydrofuran
inferred← citeshttps://doi.org/10.1021/ic102310vopenalex-snapshot
F+ and F− Affinities of Simple NxFy and OxFy Compounds
inferred← citeshttps://doi.org/10.1021/ic301595hopenalex-snapshot
Methane to Methanol Conversion Induced by Thorium Oxide through the CH3Th(O)H Intermediate in Solid Argon
inferred← citeshttps://doi.org/10.1021/ic400560kopenalex-snapshot
Infrared Spectra of H2ThS and H2US in Noble Gas Matrixes: Enhanced H-An-S Covalent Bonding
inferred← citeshttps://doi.org/10.1021/ic401107wopenalex-snapshot
Thorium Fluorides ThF, ThF2, ThF3, ThF4, ThF3(F2), and ThF5– Characterized by Infrared Spectra in Solid Argon and Electronic Structure and Vibrational Frequency Calculations
inferred← citeshttps://doi.org/10.1021/ic402422hopenalex-snapshot
Reactions of Lanthanide Atoms with Oxygen Difluoride and the Role of the Ln Oxidation State
inferred← citeshttps://doi.org/10.1021/ic901092xopenalex-snapshot
Lewis Acidities and Hydride, Fluoride, and X− Affinities of the BH3−nXn Compounds for (X = F, Cl, Br, I, NH2, OH, and SH) from Coupled Cluster Theory
inferred← citeshttps://doi.org/10.1021/ic901956gopenalex-snapshot
Heats of Formation of XeF3+, XeF3−, XeF5+, XeF7+, XeF7−, and XeF8 from High Level Electronic Structure Calculations
inferred← citeshttps://doi.org/10.1021/ic9910099openalex-snapshot
Examination of the Stabilities of Group 14 (C, Si, Ge, Sn, Pb) Congeners of Dihydroxycarbene and Dioxirane. Comparison to Formic Acid and Hydroperoxycarbene Congeners
inferred← citeshttps://doi.org/10.1021/ja021026oopenalex-snapshot
Electron Affinities of Aln Clusters and Multiple-Fold Aromaticity of the Square Al42- Structure
inferred← citeshttps://doi.org/10.1021/ja0303182openalex-snapshot
Enthalpies of Formation of Gas-Phase N3, N3-, N5+, and N5-from Ab Initio Molecular Orbital Theory, Stability Predictions for N5+N3-and N5+N5-, and Experimental Evidence for the Instability of N5+N3-
inferred← citeshttps://doi.org/10.1021/ja046622sopenalex-snapshot
Valence and Dipole-Bound Anions of the Most Stable Tautomers of Guanine
inferred← citeshttps://doi.org/10.1021/ja960762nopenalex-snapshot
Cyclopropyne and Silacyclopropyne: A World of Difference
inferred← citeshttps://doi.org/10.1021/ja982532+openalex-snapshot
Structure and Energetics of Isomers of the Interstellar Molecule C5H
inferred← citeshttps://doi.org/10.1021/ja983338qopenalex-snapshot
The [C6H10]•+ Hypersurface: the Parent Radical Cation Diels−Alder Reaction
inferred← citeshttps://doi.org/10.1021/ja9922173openalex-snapshot
Examining Trends in the Tetravalent Character of Group 14 Elements (C, Si, Ge, Sn, Pb) with Acids and Hydroperoxides
inferred← citeshttps://doi.org/10.1021/jacsau.5c00632openalex-snapshot
Machine Learning Accurate Exchange–Correlation Potentials for Reducing Delocalization Error in Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp0005571openalex-snapshot
The Molecular Structures and Energetics of Cl2CO, ClCO, Br2CO, and BrCO
inferred← citeshttps://doi.org/10.1021/jp001009qopenalex-snapshot
Barrier to Methyl Internal Rotation of 1-Methylvinoxy Radical in the X(2A‘ ‘) and B(2A‘ ‘) States: Experiment and Theory
inferred← citeshttps://doi.org/10.1021/jp001041kopenalex-snapshot
The C 2 H 5 + O 2 Reaction Mechanism: High-Level ab Initio Characterizations
inferred← citeshttps://doi.org/10.1021/jp001080wopenalex-snapshot
The 2-Silaketenylidene (CSiO) Radical: Electronic Structure of the X3Σ-and Ã3Π States
inferred← citeshttps://doi.org/10.1021/jp001087dopenalex-snapshot
Molecules MH3 (M = Cr, Mo, W) Are Pyramidal: CCSD(T) Ab Initio Study of Structure and Vibrational Dynamics
inferred← citeshttps://doi.org/10.1021/jp001972wopenalex-snapshot
A Theoretical Determination of the Heats of Formation of Furan, Tetrahydrofuran, THF-2-yl, and THF-3-yl
inferred← citeshttps://doi.org/10.1021/jp002431+openalex-snapshot
Barrier to Methyl Internal Rotation of Cis- and Trans -2-Methylvinoxy Radicals in the X( 2 A‘ ‘) and B( 2 A‘ ‘) States: Experiment and Theory
inferred← citeshttps://doi.org/10.1021/jp003029yopenalex-snapshot
Electron Affinities of Silicon Hydrides: SiHn (n = 0−4) and Si2Hn (n = 0−6)
inferred← citeshttps://doi.org/10.1021/jp003711sopenalex-snapshot
Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas-Phase Bond Dissociation Energy of Water
inferred← citeshttps://doi.org/10.1021/jp0039114openalex-snapshot
Interlocking Triplet Electronic States of Isocyanic Acid: Sources of Nonadiabatic Photofragmentation Dynamics
inferred← citeshttps://doi.org/10.1021/jp011132xopenalex-snapshot
The Theoretical Prediction of Molecular Radical Species: a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies
inferred← citeshttps://doi.org/10.1021/jp0136011openalex-snapshot
CCSD(T) Determination of the Vibrational Structure in the Ã2Σ+ ← X2Π Spectrum of CCO-
inferred← citeshttps://doi.org/10.1021/jp013783zopenalex-snapshot
Decomposition Pathways of Peroxynitrous Acid: Gas-Phase and Solution Energetics
showing the first 200 of 542 · page through all 542
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.