UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

Einfacher Volltextzugriff von (fast) überall

Installieren Sie die LibKey Nomad-Browsererweiterung und erhalten Sie von vielen Webseiten einfachen Zugriff auf lizenzierte Volltexte oder Open Access Publikationen. Mehr erfahren...

Temperature‐dependent approach to chemical reactivity concepts in density functional theory

International journal of quantum chemistry, 2019-01, Vol.119 (2), p.n/a

2019

Volltextzugriff (PDF)

Electronegativities of Pauling and Mulliken in Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-11, Vol.123 (46), p.10065-10071

2019

Volltextzugriff (PDF)

UV-Visible properties of oxicams in solution: A TD-DFT and experimental study

International journal of quantum chemistry, 2012-11, Vol.112 (22), p.3637-3645

2012

Volltextzugriff (PDF)

A Novel and Simple Experimental Procedure for Synthesizing, Purifying, and Identifying Coumarin in Undergraduate Heterocyclic Chemistry Laboratories

Journal of chemical education, 2023-10, Vol.100 (10), p.4001-4006

2023

Volltextzugriff (PDF)

Chemical Equilibrium of Zinc Acetate Complexes in Ethanol Solution. A Theoretical Description through Thermodynamic Cycles

The journal of physical chemistry. B, 2020-04, Vol.124 (16), p.3355-3370

2020

Volltextzugriff (PDF)

A thermodynamic relationship between the chemical equilibrium constant and the dielectric properties of the reaction medium: Solvent mixtures and universal solvents

The Journal of chemical physics, 2023-06, Vol.158 (22)

Franco-Pérez, Marco

2023

Volltextzugriff (PDF)

Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.597-606

2018

Volltextzugriff (PDF)

The electronic temperature and the effective chemical potential parameters of an atom in a molecule. A Fermi-Dirac semi-local variational approach

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (2), p.87-816

Franco-Pérez, Marco

2022

Volltextzugriff (PDF)

Temperature-Dependent Approach to Electronic Charge Transfer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-07, Vol.124 (26), p.5465-5473

2020

Volltextzugriff (PDF)

An electronic temperature definition for the reactive electronic species: Conciliating practical approaches in conceptual chemical reactivity theory with a rigorous ensemble formulation

The Journal of chemical physics, 2019-08, Vol.151 (7), p.074105-074105

Franco-Pérez, Marco

2019

Volltextzugriff (PDF)

Thermodynamic Dual Descriptor

物理化学学报, 2018-03, Vol.34 (6), p.683-691

2018

Volltextzugriff (PDF)

Insights into the coordination chemistry of antineoplastic doxorubicin with 3d-transition metal ions Zn2+, Cu2+, and VO2+: a study using well-calibrated thermodynamic cycles and chemical interaction quantum chemistry models

Journal of computer-aided molecular design, 2023-07, Vol.37 (7), p.279-299

2023

Volltextzugriff (PDF)

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

The Journal of chemical physics, 2015-10, Vol.143 (15), p.154103-154103

2015

Volltextzugriff (PDF)

Perturbed reactivity descriptors in the grand canonical ensemble

Molecular physics, 2023-04, Vol.ahead-of-print (ahead-of-print)

2023

Volltextzugriff (PDF)

Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (18), p.11588-1162

2017

Volltextzugriff (PDF)

Thermodynamic hardness and the maximum hardness principle

The Journal of chemical physics, 2017-08, Vol.147 (7), p.074113-074113

2017

Volltextzugriff (PDF)

Local and linear chemical reactivity response functions at finite temperature in density functional theory

The Journal of chemical physics, 2015-12, Vol.143 (24), p.244117-244117

2015

Volltextzugriff (PDF)

Thermodynamic responses of electronic systems

The Journal of chemical physics, 2017-09, Vol.147 (9), p.094105-094105

2017

Volltextzugriff (PDF)

Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (21), p.13687-13695

2017

Volltextzugriff (PDF)

Perturbed reactivity descriptors in the two parabolas model of fractional electron number

Theoretical chemistry accounts, 2023-10, Vol.142 (10), Article 92

2023

Volltextzugriff (PDF)

An explicit approach to conceptual density functional theory descriptors of arbitrary order

Chemical physics letters, 2016-09, Vol.660, p.307-312

2016

Volltextzugriff (PDF)

Chemical hardness: Temperature dependent definitions and reactivity principles

The Journal of chemical physics, 2018-09, Vol.149 (12), p.124110-124110

2018

Volltextzugriff (PDF)

Revisiting the definition of local hardness and hardness kernel

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (19), p.12355-12364

2017

Volltextzugriff (PDF)

Tautomeric Ratio and Prototropic Equilibrium Constants of Tenoxicam, a 1H and 13C NMR Theoretical and Experimental Study

The journal of physical chemistry. B, 2011-11, Vol.115 (46), p.13593-13598

2011

Volltextzugriff (PDF)

Local electrophilicity

Journal of molecular modeling, 2018-09, Vol.24 (9), p.245-12, Article 245

2018

Volltextzugriff (PDF)

1 – 25 von 57

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(50)
Mit Volltextzugriff
(56)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(41)
Chemistry
(39)
Physical Sciences
(39)
Chemistry, Physical
(29)
Physics
(22)
Physics, Atomic, Molecular & Chemical
(21)
Organic Chemistry
(14)
Chemical Potential
(12)
Density Functional Theory
(10)
Hardness
(10)
Temperature Dependence
(9)
Chemistry And Materials Science
(7)
Physical Chemistry
(7)
Reactivity
(7)
Electrons
(6)
Mathematical Analysis
(6)
Response Functions
(6)
Theoretical And Computational Chemistry
(6)
Chemical Synthesis
(5)
Chemistry, Inorganic & Nuclear
(5)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Temperature‐dependent approach to chemical reactivity concepts in density functional theory

Electronegativities of Pauling and Mulliken in Density Functional Theory

UV-Visible properties of oxicams in solution: A TD-DFT and experimental study

A Novel and Simple Experimental Procedure for Synthesizing, Purifying, and Identifying Coumarin in Undergraduate Heterocyclic Chemistry Laboratories

Chemical Equilibrium of Zinc Acetate Complexes in Ethanol Solution. A Theoretical Description through Thermodynamic Cycles

A thermodynamic relationship between the chemical equilibrium constant and the dielectric properties of the reaction medium: Solvent mixtures and universal solvents

Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy

The electronic temperature and the effective chemical potential parameters of an atom in a molecule. A Fermi-Dirac semi-local variational approach

Temperature-Dependent Approach to Electronic Charge Transfer

An electronic temperature definition for the reactive electronic species: Conciliating practical approaches in conceptual chemical reactivity theory with a rigorous ensemble formulation

Thermodynamic Dual Descriptor

Insights into the coordination chemistry of antineoplastic doxorubicin with 3d-transition metal ions Zn2+, Cu2+, and VO2+: a study using well-calibrated thermodynamic cycles and chemical interaction quantum chemistry models

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

Perturbed reactivity descriptors in the grand canonical ensemble

Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case

Thermodynamic hardness and the maximum hardness principle

Local and linear chemical reactivity response functions at finite temperature in density functional theory

Thermodynamic responses of electronic systems

Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory

Perturbed reactivity descriptors in the two parabolas model of fractional electron number

An explicit approach to conceptual density functional theory descriptors of arbitrary order

Chemical hardness: Temperature dependent definitions and reactivity principles

Revisiting the definition of local hardness and hardness kernel

Tautomeric Ratio and Prototropic Equilibrium Constants of Tenoxicam, a 1H and 13C NMR Theoretical and Experimental Study

Local electrophilicity

Suchergebnisse filtern