On the public citation graph

Thermochemistry of Guanine Tautomers Re-Examined by Means of High-Level CCSD(T) Composite Ab Initio Methods*

0 signed · 108 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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.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 this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/anie.200600448openalex-snapshot
Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn–Sham Density Functional Theory
inferredcites →https://doi.org/10.1002/anie.200700386openalex-snapshot
Relative Energy Computations with Approximate Density Functional Theory—A Caveat!
inferredcites →https://doi.org/10.1002/chin.200733276openalex-snapshot
Relative Energy Computations with Approximate Density Functional Theory — A Caveat!
inferredcites →https://doi.org/10.1002/jcc.10365openalex-snapshot
Systematic quantum chemical study of DNA‐base tautomers
inferredcites →https://doi.org/10.1002/jcc.23963openalex-snapshot
Heats of formation of platonic hydrocarbon cages by means of high‐level thermochemical procedures
inferredcites →https://doi.org/10.1002/jcc.24669openalex-snapshot
How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder
inferredcites →https://doi.org/10.1002/jcc.24854openalex-snapshot
W4‐17: A diverse and high‐confidence dataset of atomization energies for benchmarking high‐level electronic structure methods
inferredcites →https://doi.org/10.1002/jcc.25595openalex-snapshot
A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde
inferredcites →https://doi.org/10.1002/qua.23210openalex-snapshot
NH and NCl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark‐quality W2w data
inferredcites →https://doi.org/10.1002/wcms.1249openalex-snapshot
A computational chemist's guide to accurate thermochemistry for organic molecules
inferredcites →https://doi.org/10.1002/wcms.59openalex-snapshot
Gn theory
inferredcites →https://doi.org/10.1002/wcms.68openalex-snapshot
Explicitly correlated electronic structure theory from R12/F12 ansätze
inferredcites →https://doi.org/10.1002/wcms.72openalex-snapshot
Homodesmotic reactions for thermochemistry
inferredcites →https://doi.org/10.1002/wcms.82openalex-snapshot
Molpro: a general‐purpose quantum chemistry program package
inferredcites →https://doi.org/10.1007/s00214-011-1079-5openalex-snapshot
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
inferredcites →https://doi.org/10.1007/s00214-014-1483-8openalex-snapshot
Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories
inferredcites →https://doi.org/10.1016/0003-4916(74)90333-9openalex-snapshot
Quantum electrodynamical corrections to the fine structure of helium
inferredcites →https://doi.org/10.1016/j.bpc.2005.12.006openalex-snapshot
Orbital based electronic structural signatures of the guanine keto G-7H/G-9H tautomer pair as studied using dual space analysis
inferredcites →https://doi.org/10.1016/j.chemphys.2006.06.025openalex-snapshot
Systematic theoretical investigations on all of the tautomers of guanine: From both dynamics and thermodynamics viewpoint
inferredcites →https://doi.org/10.1016/j.chemphys.2014.07.015openalex-snapshot
Assessment of theoretical procedures for a diverse set of isomerization reactions involving double-bond migration in conjugated dienes
inferredcites →https://doi.org/10.1016/j.chemphys.2016.10.009openalex-snapshot
Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties
inferredcites →https://doi.org/10.1016/j.cplett.2004.09.041openalex-snapshot
Initiation of explicitly correlated Slater-type geminal theory
inferredcites →https://doi.org/10.1016/j.cplett.2006.08.037openalex-snapshot
Spectral origins and ionization potentials of guanine tautomers: Theoretical elucidation of experimental findings
inferredcites →https://doi.org/10.1016/s0009-2614(02)01423-9openalex-snapshot
On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds
inferredcites →https://doi.org/10.1016/s0009-2614(98)00111-0openalex-snapshot
Basis-set convergence in correlated calculations on Ne, N2, and H2O
inferredcites →https://doi.org/10.1016/s0301-0104(01)00393-7openalex-snapshot
Ultraviolet spectroscopy and tautomerism of the DNA base guanine and its hydrate formed in a supersonic jet
inferredcites →https://doi.org/10.1021/acs.jctc.5b00087openalex-snapshot
Efficient Calculation of Accurate Reaction Energies—Assessment of Different Models in Electronic Structure Theory
inferredcites →https://doi.org/10.1021/acs.jctc.5b01066openalex-snapshot
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
inferredcites →https://doi.org/10.1021/acs.jctc.6b00554openalex-snapshot
Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols
inferredcites →https://doi.org/10.1021/acs.jctc.6b01046openalex-snapshot
Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets
inferredcites →https://doi.org/10.1021/acs.jpca.9b01542openalex-snapshot
UV–Vis Action Spectroscopy of Guanine, 9-Methylguanine, and Guanosine Cation Radicals in the Gas Phase
inferredcites →https://doi.org/10.1021/cr200168zopenalex-snapshot
Explicitly Correlated Electrons in Molecules
inferredcites →https://doi.org/10.1021/ct100542xopenalex-snapshot
G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)
inferredcites →https://doi.org/10.1021/ct1005533openalex-snapshot
Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights
inferredcites →https://doi.org/10.1021/ct200279qopenalex-snapshot
Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy
inferredcites →https://doi.org/10.1021/j100096a001openalex-snapshot
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
inferredcites →https://doi.org/10.1021/ja034245yopenalex-snapshot
Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Guanine: Surprising Stabilization of Rare Tautomers in Aqueous Solution
inferredcites →https://doi.org/10.1021/ja046622sopenalex-snapshot
Valence and Dipole-Bound Anions of the Most Stable Tautomers of Guanine
inferredcites →https://doi.org/10.1021/ja060741lopenalex-snapshot
Four Tautomers of Isolated Guanine from Infrared Laser Spectroscopy in Helium Nanodroplets
inferredcites →https://doi.org/10.1021/ja805843nopenalex-snapshot
A Hierarchy of Homodesmotic Reactions for Thermochemistry
inferredcites →https://doi.org/10.1021/jo062446popenalex-snapshot
How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods
inferredcites →https://doi.org/10.1021/jp0111362openalex-snapshot
Theoretical Study of Guanine from Gas Phase to Aqueous Solution: Role of Tautomerism and Its Implications in Absorption and Emission Spectra
inferredcites →https://doi.org/10.1021/jp0139742openalex-snapshot
Tautomerism of the DNA Base Guanine and Its Methylated Derivatives as Studied by Gas-Phase Infrared and Ultraviolet Spectroscopy
inferredcites →https://doi.org/10.1021/jp050394mopenalex-snapshot
Thermodynamics and Kinetics of Intramolecular Proton Transfer in Guanine. Post Hartree−Fock Study
inferredcites →https://doi.org/10.1021/jp052021ropenalex-snapshot
Trends in R−X Bond Dissociation Energies (R = Me, Et, i -Pr, t -Bu; X = H, CH 3 , OCH 3 , OH, F): A Surprising Shortcoming of Density Functional Theory
inferredcites →https://doi.org/10.1021/jp052340iopenalex-snapshot
Excited State Proton Transfer in Guanine in the Gas Phase and in Water Solution: A Theoretical Study
inferredcites →https://doi.org/10.1021/jp056574dopenalex-snapshot
Comprehensive Study of the Effects of Methylation on Tautomeric Equilibria of Nucleic Acid Bases
inferredcites →https://doi.org/10.1021/jp0715169openalex-snapshot
Imino Tautomers of Gas-Phase Guanine from Mid-Infrared Laser Spectroscopy
inferredcites →https://doi.org/10.1021/jp1063726openalex-snapshot
Electronic Structure and Spectroscopy of Nucleic Acid Bases: Ionization Energies, Ionization-Induced Structural Changes, and Photoelectron Spectra
inferredcites →https://doi.org/10.1021/jp212209qopenalex-snapshot
Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme
inferredcites →https://doi.org/10.1021/jp301421aopenalex-snapshot
Connectivity-Based Hierarchy for Theoretical Thermochemistry: Assessment Using Wave Function-Based Methods
inferredcites →https://doi.org/10.1021/jp302096vopenalex-snapshot
Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods
inferredcites →https://doi.org/10.1021/jp312585ropenalex-snapshot
Evaluation of the Heats of Formation of Corannulene and C 60 by Means of High-Level Theoretical Procedures
inferredcites →https://doi.org/10.1021/jp508422uopenalex-snapshot
Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?
inferredcites →https://doi.org/10.1021/jp903209topenalex-snapshot
An Experimental and Theoretical Core-Level Study of Tautomerism in Guanine
inferredcites →https://doi.org/10.1021/jp904369hopenalex-snapshot
Benchmark Thermochemistry of the CnH2n+2 Alkane Isomers (n = 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria
inferredcites →https://doi.org/10.1021/ol061016iopenalex-snapshot
Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals
inferredcites →https://doi.org/10.1021/ol070354wopenalex-snapshot
How Accurate Are DFT Treatments of Organic Energies?
inferredcites →https://doi.org/10.1021/ol1016417openalex-snapshot
n-Alkane Isodesmic Reaction Energy Errors in Density Functional Theory Are Due to Electron Correlation Effects
inferredcites →https://doi.org/10.1039/c3cp00057eopenalex-snapshot
Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution
inferredcites →https://doi.org/10.1039/c6cp00688dopenalex-snapshot
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
inferredcites →https://doi.org/10.1039/c6cp06670dopenalex-snapshot
Deprotonated guanine·cytosine and 9-methylguanine·cytosine base pairs and their “non-statistical” kinetics: a combined guided-ion beam and computational study
inferredcites →https://doi.org/10.1039/c8cp05453copenalex-snapshot
Reactions of water with radical cations of guanine, 9-methylguanine, 2′-deoxyguanosine and guanosine: keto–enol isomerization, C8-hydroxylation, and effects of N9-substitution
inferredcites →https://doi.org/10.1063/1.1329891openalex-snapshot
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets
inferredcites →https://doi.org/10.1063/1.1391443openalex-snapshot
Guanine tautomerism revealed by UV–UV and IR–UV hole burning spectroscopy
inferredcites →https://doi.org/10.1063/1.1520138openalex-snapshot
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
inferredcites →https://doi.org/10.1063/1.2436888openalex-snapshot
Gaussian-4 theory
inferredcites →https://doi.org/10.1063/1.2712434openalex-snapshot
General orbital invariant MP2-F12 theory
inferredcites →https://doi.org/10.1063/1.2751163openalex-snapshot
Second order explicitly correlated R12 theory revisited: A second quantization framework for treatment of the operators’ partitionings
inferredcites →https://doi.org/10.1063/1.2770701openalex-snapshot
Gaussian-4 theory using reduced order perturbation theory
inferredcites →https://doi.org/10.1063/1.2817618openalex-snapshot
A simple and efficient CCSD(T)-F12 approximation
inferredcites →https://doi.org/10.1063/1.2831537openalex-snapshot
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
inferredcites →https://doi.org/10.1063/1.2889388openalex-snapshot
Explicitly correlated RMP2 for high-spin open-shell reference states
inferredcites →https://doi.org/10.1063/1.3054300openalex-snapshot
Simplified CCSD(T)-F12 methods: Theory and benchmarks
inferredcites →https://doi.org/10.1063/1.456153openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
inferredcites →https://doi.org/10.1063/1.462569openalex-snapshot
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.470985openalex-snapshot
A complete basis set model chemistry. V. Extensions to six or more heavy atoms
inferredcites →https://doi.org/10.1063/1.477422openalex-snapshot
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
inferredcites →https://doi.org/10.1063/1.477924openalex-snapshot
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
inferredcites →https://doi.org/10.1063/1.478385openalex-snapshot
Gaussian-3 theory using reduced Mo/ller-Plesset order
inferredcites →https://doi.org/10.1063/1.478676openalex-snapshot
Gaussian-3 theory using density functional geometries and zero-point energies
inferredcites →https://doi.org/10.1063/1.479454openalex-snapshot
Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory
inferredcites →https://doi.org/10.1063/1.481224openalex-snapshot
A complete basis set model chemistry. VII. Use of the minimum population localization method
inferredcites →https://doi.org/10.1063/1.4952410openalex-snapshot
Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
inferredcites →https://doi.org/10.1073/pnas.0405157101openalex-snapshot
Direct experimental observation of the low ionization potentials of guanine in free oligonucleotides by using photoelectron spectroscopy
inferredcites →https://doi.org/10.1080/00268970802258591openalex-snapshot
Quantitative quantum chemistry
inferredcites →https://doi.org/10.1080/00268976.2012.698316openalex-snapshot
Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?
inferredcites →https://doi.org/10.1080/00268979909482993openalex-snapshot
The MP2 limit correction applied to coupled cluster calculations of the electronic dissociation energies of the hydrogen fluoride and water dimers
inferredcites →https://doi.org/10.1088/0953-4075/48/20/205101openalex-snapshot
Theoretical study of valence orbital response to guanine tautomerization in coordinate and momentum spaces
inferredcites →https://doi.org/10.1103/physreva.33.3742openalex-snapshot
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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.4825115openalex-extracted
Stochastic Dynamics Mass Spectrometry of Caffeine Metabolites
inferred← citeshttps://doi.org/10.1002/chir.23570openalex-snapshot
Isolated and solvated chiroptical behavior in conformationally flexible butanamines
inferred← citeshttps://doi.org/10.1002/jcc.27187openalex-snapshot
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry
inferred← citeshttps://doi.org/10.1016/j.apsusc.2025.164576openalex-snapshot
High-performance guanine biosensor design in 2D biphenylene networks: Insights from adsorption doping strategy and sensitivity modulation
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132701openalex-snapshot
Stochastic dynamic quantitative and 3D structural matrix assisted laser desorption/ionization mass spectrometric analyses of mixture of nucleosides
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00465openalex-snapshot
DFT Meets Wave-Function Composite Methods for Characterizing Cytosine Tautomers in the Gas Phase
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00817openalex-snapshot
Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS)
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c00894openalex-snapshot
Noncanonical Isomers of Nucleoside Cation Radicals: An Ab Initio Study of the Dark Matter of DNA Ionization
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c03999openalex-snapshot
Accurate Structures and Spectroscopic Parameters of Guanine Tautomers in the Gas Phase by the Pisa Conventional and Explicitly Correlated Composite Schemes (PCS and PCS-F12)
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c07251openalex-snapshot
Canonical and Rare Tautomers of Nucleobases and Their Taggants in the Gas Phase: A Benchmark Computational Study
inferred← citeshttps://doi.org/10.1021/jasms.0c00459openalex-snapshot
Tackling a Curious Case: Generation of Charge-Tagged Guanosine Radicals by Gas-Phase Electron Transfer and Their Characterization by UV–vis Photodissociation Action Spectroscopy and Theory
inferred← citeshttps://doi.org/10.1039/d1sc01185eopenalex-snapshot
Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution
inferred← citeshttps://doi.org/10.1071/chv72n8_foopenalex-snapshot
RACI Awards 2017–19
inferred← citeshttps://doi.org/10.1088/2516-1075/acd234openalex-snapshot
A high-level quantum chemical study of the thermodynamics associated with chlorine transfer between N-chlorinated nucleobases
inferred← citeshttps://doi.org/10.1101/2021.08.24.457513openalex-snapshot
Teaching free energy calculations to learn from experimental data
inferred← citeshttps://doi.org/10.1146/annurev-physchem-082720-103845openalex-snapshot
Gas-Phase Computational Spectroscopy: The Challenge of the Molecular Bricks of Life
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.