An efficient method for generating property-energy consistent basis sets. New pecJ-n (n = 1, 2) basis sets for high-quality calculations of indirect nuclear spin–spin coupling constants involving 1H, 13C, 15N, and 19F nuclei
Literature Information
Yuriy Yu. Rusakov, Irina L. Rusakova
This paper presents a new method of generating property-energy consistent (PEC) basis sets that can be applied to any arbitrary molecular property. The PEC method generates a basis set that is optimized for the molecular property under interest, providing the least possible total molecular energy. The main algorithm of the PEC approach involves Monte Carlo simulations to generate random exponents in the predetermined range. In this work, the PEC method is introduced in the example of generation of new pecJ-n (n = 1, 2) basis sets suited for high-quality correlated calculations of indirect nuclear spin–spin coupling constants involving the most popular NMR-active nuclei: 1H, 13C, 15N, and 19F.
Related Literature
Metastable critical lines in (acetone + polystyrene) solutions and the continuity of solvent-quality states
Luís P. N. Rebelo, Zoran P. Visak, Jerzy Szydlowski
DOI: 10.1039/B109405J
Aqueous solutions at pressures up to 2 GPa: gas–gas equilibria, closed loops, high-pressure immiscibility, salt effects and related phenomena
DOI: 10.1039/B109277B
Influence of reconstruction on the structure of self-assembled normal-alkane monolayers on Au(111) surfaces
Zhao-Xiong Xie, Zhi-Feng Huang, Xin Xu
DOI: 10.1039/B109159J
On the classification of generic phenomena in one-parameter families of thermodynamic binary mixtures
P. Valentin
DOI: 10.1039/B109105K
From degeneration to damping of electrochemical oscillation induced by temperature controlling of heat-compensation type
Jinglei Lei, Jiuli Luo
DOI: 10.1039/B108572G
Thermodynamic properties and interfacial tension of a model water–carbon dioxide system
Tatyana Kuznetsova, Bjørn Kvamme
DOI: 10.1039/B108726F
Conductometric and electrooptic relaxation spectrometry of lipid vesicle electroporation at high fields
T. Griese, S. Kakorin, E. Neumann
DOI: 10.1039/B108193B
New phase phenomena in ternary systems at high pressures – Cosolvency and miscibility windows up to 100 MPa
Arndt L. Scheidgen, Gerhard M. Schneider
DOI: 10.1039/B109224N
Thermodynamic properties and dielectric constants in water/methanol mixtures by integral equation theory and molecular dynamics simulations
DOI: 10.1039/B108724J
You might also like
What regulatory guidelines apply to 6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1)?
6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1) falls under various...
Are there alternatives to 1-Pyrrolidineethanol, β-methyl-α-phenyl-, (αS,βR) (CAS: 123620-80-4) in synthesis?
While there are no direct alternatives, similar compounds like 1-Pyrrolidineetha...
Is 4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) safe?
4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) is ...
How should 2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) be stored?
2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) should be stored in a...
What are the physical and chemical properties of 4,5,6,7-Tetrahydro-1H-indazole hydrochloride (CAS: 18161-11-0)?
4,5,6,7-Tetrahydro-1H-indazole hydrochloride is a white crystalline solid with a...
What is (2R)-1-Methoxy-3-phenyl-2-propanamine (CAS: 59919-07-2)?
(2R)-1-Methoxy-3-phenyl-2-propanamine is a chiral organic compound with the CAS ...
What industries use Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate (CAS: 56649-47-9)?
Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate is used in various industries...
What regulatory guidelines apply to 4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3)?
4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3) falls...
What industries use (S)-3-Amino-5-phenylpentanoic acid hydrochloride (CAS: 331846-97-0)?
(S)-3-Amino-5-phenylpentanoic acid hydrochloride is primarily used in the pharma...
How is 7-methoxy-1-benzothiophene-2-carboxylic acid (CAS: 88791-07-5) typically synthesized?
7-Methoxy-1-benzothiophene-2-carboxylic acid is typically synthesized by reactin...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














