Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories (Q57534306)

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Does the A.T or G.C base-pair possess enhanced stability? Quantifying the effects of CH...O interactions and secondary interactions on base-pair stability using a phenomenological analysis and ab initio calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Nature and magnitude of aromatic stacking of nucleic acid bases

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Unraveling the stability of polypeptide helices: critical role of van der Waals interactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Experimental and computational thermochemical study of α-alanine (DL) and β-alanine

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Experimental and Computational Thermochemical Study of N-Benzylalanines

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Experimental and computational thermochemical study of sulfur-containing amino acids: L-cysteine, L-cystine, and L-cysteine-derived radicals. S-S, S-H, and C-S bond dissociation enthalpies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Application of the generalized connectivity-based hierarchy to biomonomers: enthalpies of formation of cysteine and methionine

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Conformational equilibrium in alanine: Focal-point analysis and ab initio limit

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Conformational equilibrium in glycine: Focal-point analysis and ab initio limit

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Geometry and singlet-triplet energy gap in methylene: a critical review of experimental and theoretical determinations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Explicitly correlated Wn theory: W1-F12 and W2-F12

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

General orbital invariant MP2-F12 theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Heats of Formation of C6H5•, C6H5 , and C6H5NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Gaussian-3 theory using reduced Mo/ller-Plesset order

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

The Energy Levels of a Rotating Vibrator

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Estimation, computation, and experimental correction of molecular zero-point vibrational energies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Semiempirical hybrid density functional with perturbative second-order correlation

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n 2) alkane isomers (n = 4-8).

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Gaseous arginine conformers and their unique intramolecular interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Ab initio studies of aspartic acid conformers in gas phase and in solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

The gas phase conformers and vibrational spectra of valine, leucine and isoleucine: An ab initio study

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Experimental and theoretical observation of different intramolecular H-bonds in lysine conformations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Conformers of gaseous proline

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Accuracy of Density Functionals in the Prediction of Electronic Proton Affinities of Amino Acid Side Chains

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic−Aromatic Side Chain Interactions in Proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Basis set convergence of post-CCSD contributions to molecular atomization energies

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

A simple DFT-based diagnostic for nondynamical correlation

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

An Evaluation of Harmonic Vibrational Frequency Scale Factors

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8

Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00214-014-1483-8