Collection

P. Politzer 80th Birthday Festschrift

Submission status: Closed

Articles (27 in this collection)

Foreword for Festschrift for Peter’s 80th birthday

Authors
- Jane S. Murray
- Kevin E. Riley
- Content type: Editorial
- Published: 26 March 2018
- Article: 105
An extension of the Marcus equation: the Marcus potential energy function

Authors
- Soledad Gutiérrez-Oliva
- Bárbara Herrera
- Alejandro Toro-Labbé
- Content type: Original Paper
- Published: 24 March 2018
- Article: 104
DFT study of nano zinc/copper voltaic cells

Authors
- J. Tillman Austin
- Jorge M. Seminario
- Content type: Original Paper
- Published: 23 March 2018
- Article: 103
Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) β-diketonate complexes

Authors
- Zuzana Sochorová Vokáčová
- Iztok Turel
- Jaroslav V. Burda
- Content type: Original Paper
- Published: 20 March 2018
- Article: 98
Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules

Authors (first, second and last of 4)
- Jelena M. Andrić
- Ivana S. Antonijević
- Snežana D. Zarić
- Content type: Original Paper
- Published: 20 February 2018
- Article: 60
QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors

Authors (first, second and last of 6)
- Karina Kapusta
- Natalia Sizochenko
- Jerzy Leszczynski
- Content type: Original Paper
- Published: 17 February 2018
- Article: 59
Assessment of ten density functionals through the use of local hyper–softness to get insights about the catalytic activity

Authors
- Jorge I. Martínez-Araya
- Daniel Glossman-Mitnik
- Content type: Original Paper
- Published: 18 January 2018
- Article: 42
Size extensivity of elastic properties of alkane fragments

Authors
- Milad Radiom
- Plinio Maroni
- Tomasz A. Wesolowski
- Content type: Original Paper
- Open Access
- Published: 08 January 2018
- Article: 36
Strained zigzag graphene nanoribbon devices with vacancies as perfect spin filters

Authors
- Macon Magno
- Frank Hagelberg
- Content type: Original Paper
- Published: 08 January 2018
- Article: 35
Close contacts involving germanium and tin in crystal structures: experimental evidence of tetrel bonds

Authors (first, second and last of 4)
- Patrick Scilabra
- Vijith Kumar
- Giuseppe Resnati
- Content type: Original Paper
- Open Access
- Published: 08 January 2018
- Article: 37
Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure

Authors
- Sławomir J. Grabowski
- Content type: Original Paper
- Published: 08 January 2018
- Article: 38
Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis

Authors
- Diana Yepes
- Jorge I. Martínez-Araya
- Pablo Jaque
- Content type: Original Paper
- Published: 29 December 2017
- Article: 33
A 3D visualization of the substituent effect

Authors
- Jorge I. Martínez-Araya
- Diana Yepes
- Pablo Jaque
- Content type: Original Paper
- Published: 27 December 2017
- Article: 31
ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems

Authors
- Piotr Talaga
- Mateusz Z. Brela
- Artur Michalak
- Content type: Original Paper
- Open Access
- Published: 22 December 2017
- Article: 27
Predicting substituent effects on activation energy changes by static catalytic fields

Authors (first, second and last of 4)
- Martyna Chojnacka
- Mikolaj Feliks
- W. Andrzej Sokalski
- Content type: Original Paper
- Open Access
- Published: 22 December 2017
- Article: 28
Computational investigation of double nitrogen doping on graphene

Authors
- Dinushka Herath
- Tandabany Dinadayalane
- Content type: Original Paper
- Published: 22 December 2017
- Article: 26
Behavior of BsoBI endonuclease in the presence and absence of DNA

Authors (first, second and last of 4)
- Jakub Štěpán
- Ivo Kabelka
- Petr Kulhánek
- Content type: Original Paper
- Published: 20 December 2017
- Article: 22
Modeling molecular boiling points using computed interaction energies

Authors
- Stephen C. Peterangelo
- Paul G. Seybold
- Content type: Original Paper
- Published: 20 December 2017
- Article: 21
Anesthetic activity and the electrostatic potential (revisited)

Authors
- Zenaida Peralta-Inga Shields
- Paul G. Seybold
- Jane S. Murray
- Content type: Original Paper
- Published: 19 December 2017
- Article: 19
Are beryllium-containing biphenyl derivatives efficient anion sponges?

Authors (first, second and last of 6)
- Oriana Brea
- Otilia Mó
- José Elguero
- Content type: Original Paper
- Published: 18 December 2017
- Article: 16
Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach

Authors
- Magnus Liljenberg
- Joakim Halldin Stenlid
- Tore Brinck
- Content type: Original Paper
- Open Access
- Published: 18 December 2017
- Article: 15
Explaining the singlet complexes detected for the reaction Zr(³F) + CH₃CH₃ through a non-spin flip scheme

Authors (first, second and last of 4)
- Alejandro Avilés
- Ana E. Torres
- Fernando Colmenares
- Content type: Original Paper
- Published: 15 December 2017
- Article: 12
Electronic structures of elements according to ionization energies

Authors
- Dariush H. Zadeh
- Content type: Original Paper
- Published: 28 November 2017
- Article: 357
Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods

Authors
- Farnaz Heidar-Zadeh
- Paul W. Ayers
- Patrick Bultinck
- Content type: Original Paper
- Published: 21 November 2017
- Article: 348
Pnictogen bonding in pyrazine•PnX₅ (Pn = P, As, Sb and X = F, Cl, Br) complexes

Authors (first, second and last of 9)
- Jindřich Fanfrlík
- Wiktor Zierkiewicz
- Pavel Hobza
- Content type: Original Paper
- Published: 30 October 2017
- Article: 328
What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?

Authors
- Agata Paneth
- Wojciech Płonka
- Piotr Paneth
- Content type: Original Paper
- Open Access
- Published: 19 October 2017
- Article: 317
Polarization, donor–acceptor interactions, and covalent contributions in weak interactions: a clarification

Authors
- Timothy Clark
- Content type: Original Paper
- Published: 27 September 2017
- Article: 297

P. Politzer 80th Birthday Festschrift

Articles (27 in this collection)

Foreword for Festschrift for Peter’s 80th birthday

An extension of the Marcus equation: the Marcus potential energy function

DFT study of nano zinc/copper voltaic cells

Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) β-diketonate complexes

Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules

QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors

Assessment of ten density functionals through the use of local hyper–softness to get insights about the catalytic activity

Size extensivity of elastic properties of alkane fragments

Strained zigzag graphene nanoribbon devices with vacancies as perfect spin filters

Close contacts involving germanium and tin in crystal structures: experimental evidence of tetrel bonds

Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure

Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis

A 3D visualization of the substituent effect

ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems

Predicting substituent effects on activation energy changes by static catalytic fields

Computational investigation of double nitrogen doping on graphene

Behavior of BsoBI endonuclease in the presence and absence of DNA

Modeling molecular boiling points using computed interaction energies

Anesthetic activity and the electrostatic potential (revisited)

Are beryllium-containing biphenyl derivatives efficient anion sponges?

Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach

Explaining the singlet complexes detected for the reaction Zr(³F) + CH₃CH₃ through a non-spin flip scheme

Electronic structures of elements according to ionization energies

Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods

Pnictogen bonding in pyrazine•PnX₅ (Pn = P, As, Sb and X = F, Cl, Br) complexes

What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?

Polarization, donor–acceptor interactions, and covalent contributions in weak interactions: a clarification

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P. Politzer 80th Birthday Festschrift

Articles (27 in this collection)

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