Collection
In Memoriam of János Ángyán
- Submission status
- Closed
Honorary volume dedicated to the memory of János G. Ángyán, died too early, on January 22, 2017, at the age of 60. We recall some stations of his life and essential elements of his research.In the present volume, we could collect in 33 articles many of the different facets of János’ work, ongoing collaborations with colleagues all over the world, having come too soon to an end, and ideas which may be further developed. He left us, but souvenirs and achievements will remain.
Articles (33 in this collection)
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A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl
Authors (first, second and last of 4)
- Paul L. A. Popelier
- Peter I. Maxwell
- Ibon Alkorta
- Content type: Regular Article
- Open Access
- Published: 10 December 2018
- Article: 12
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Atomic orbitals revisited: generalized hydrogen-like basis sets for 2nd-row elements
Authors
- Ilya V. Popov
- Andrei L. Tchougréeff
- Content type: Regular Article
- Published: 04 December 2018
- Article: 9
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Spherical aromaticity and electron delocalization in \({\text{C}}_8\) and \({\text{B}}_4{\text{N}}_4\) cubic systems
Authors (first, second and last of 6)
- Buse Chaglayan
- Ahmad W. Huran
- Thierry Leininger
- Content type: Regular Article
- Published: 29 November 2018
- Article: 5
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J.G. Ángyán: a close friend
Authors
- B. Silvi
- Content type: Obituary
- Published: 27 November 2018
- Article: 4
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The formation of urea in space. II. MP2 versus PM6 dynamics in determining bimolecular reaction products
Authors
- Yannick Jeanvoine
- Riccardo Spezia
- Content type: Regular Article
- Published: 26 November 2018
- Article: 1
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Editorial: in memoriam János G. Ángyán (1956–2017)
Authors
- P. Reinhardt
- S. Lebègue
- P. R. Surján
- Content type: Editorial
- Published: 15 November 2018
- Article: 175
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Modeling induction phenomena in amino acid cation–\(\pi \) interactions
Authors (first, second and last of 4)
- Chetan Raj Rupakheti
- Benoît Roux
- Chris Chipot
- Content type: Regular Article
- Published: 15 November 2018
- Article: 174
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Molecular interactions in electron-groups embedding generalized valence bond picture
Authors
- Ewa Pastorczak
- Katarzyna Pernal
- Content type: Regular Article
- Open Access
- Published: 11 November 2018
- Article: 172
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Natural orbitals of the ground state of the two-electron harmonium atom
Authors
- Jerzy Cioslowski
- Content type: Regular Article
- Open Access
- Published: 11 November 2018
- Article: 173
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The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond
Authors (first, second and last of 6)
- Fabien Pascale
- Simone Salustro
- Roberto Dovesi
- Content type: Regular Article
- Published: 08 November 2018
- Article: 170
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Spherical box model for London dispersion interactions
Authors
- Georg Jansen
- Content type: Regular Article
- Published: 08 November 2018
- Article: 171
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Multiple impurities and combined local density approximations in site-occupation embedding theory
Authors (first, second and last of 4)
- Bruno Senjean
- Naoki Nakatani
- Emmanuel Fromager
- Content type: Regular Article
- Published: 07 November 2018
- Article: 169
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Range-separated density-functional theory applied to the beryllium dimer and trimer
Authors
- Peter Reinhardt
- Julien Toulouse
- Andreas Savin
- Content type: Regular Article
- Published: 07 November 2018
- Article: 168
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Does the exchange–correlation kernel fxc have a very long-ranged dependence on the groundstate electron density?
Authors
- John F. Dobson
- János G. Ángyán
- Tim Gould
- Content type: Regular Article
- Published: 07 November 2018
- Article: 167
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Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes
Authors
- Derk P. Kooi
- Paola Gori-Giorgi
- Content type: Regular Article
- Open Access
- Published: 03 November 2018
- Article: 166
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Random phase approximation in projected oscillator orbitals
Authors
- Bastien Mussard
- Content type: Regular Article
- Published: 02 November 2018
- Article: 165
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Adsorption of NO, NO2, CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation
Authors (first, second and last of 7)
- E. P. Hessou
- W. G. Kanhounnon
- M. Badawi
- Content type: Regular Article
- Published: 02 November 2018
- Article: 161
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Quantum chemical calculations support pseudouridine synthase reaction through a glycal intermediate and provide details of the mechanism
Authors (first, second and last of 5)
- Dóra J. Kiss
- Julianna Oláh
- György G. Ferenczy
- Content type: Regular Article
- Published: 02 November 2018
- Article: 162
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Transition state optimization of periodic systems using delocalized internal coordinates
Authors
- Tomáš Bučko
- Content type: Regular Article
- Published: 02 November 2018
- Article: 164
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Conical intersection properties unraveled by the position spread tensor
Authors (first, second and last of 6)
- Alekos Segalina
- Antonio Francés-Monerris
- Antonio Monari
- Content type: Regular Article
- Published: 02 November 2018
- Article: 163
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Simultaneous oxygen and boron trifluoride functionalization of hexagonal boron nitride: a designer cathode material for energy storage
Authors
- Károly Németh
- Content type: Regular Article
- Published: 01 November 2018
- Article: 157
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Describing transition metal homogeneous catalysis using the random phase approximation
Authors
- Julianna Chedid
- Nashali M. Ferrara
- Henk Eshuis
- Content type: Regular Article
- Published: 01 November 2018
- Article: 158
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Multiple bond breaking with APSG-based correlation methods: comparison of two approaches
Authors (first, second and last of 4)
- Ádám Margócsy
- Piotr Kowalski
- Ágnes Szabados
- Content type: Regular Article
- Published: 01 November 2018
- Article: 159
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Time-independent density functional theory for degenerate excited states of Coulomb systems
Authors
- P. W. Ayers
- M. Levy
- Á. Nagy
- Content type: Regular Article
- Published: 31 October 2018
- Article: 152
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Critical assessment of charge transfer estimates in non-covalent graphene doping
Authors
- Iann C. Gerber
- R. Poteau
- Content type: Regular Article
- Published: 31 October 2018
- Article: 156
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Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis
Authors (first, second and last of 6)
- Francesco Silvio Gentile
- Simone Salustro
- Roberto Dovesi
- Content type: Regular Article
- Published: 31 October 2018
- Article: 154
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Assessment of a range-separated orbital-optimised random-phase approximation electron correlation method
Authors
- Andreas Heßelmann
- János Ángyán
- Content type: Regular Article
- Published: 31 October 2018
- Article: 155
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ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure
Authors
- Alston J. Misquitta
- Anthony J. Stone
- Content type: Regular Article
- Open Access
- Published: 31 October 2018
- Article: 153
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The inverse boundary value problem: application in many-body perturbation theory
Authors
- Péter R. Surján
- Zsuzsanna É. Mihálka
- Ágnes Szabados
- Content type: Regular Article
- Published: 29 October 2018
- Article: 149
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Scalars, vectors and tensors evolving from slabs to bulk
Authors (first, second and last of 5)
- Michel Rérat
- Fabien Pascale
- Roberto Dovesi
- Content type: Regular Article
- Published: 29 October 2018
- Article: 150
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Validation of approximate nonempirical scoring model for menin-mixed lineage leukemia inhibitors
Authors (first, second and last of 4)
- Wiktoria Jedwabny
- Tomasz Cierpicki
- Edyta Dyguda-Kazimierowicz
- Content type: Regular Article
- Open Access
- Published: 25 October 2018
- Article: 148
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The molecular electrostatic potential analysis of solutes and water clusters: a straightforward tool to predict the geometry of the most stable micro-hydrated complexes of β-propiolactone and formamide
Authors
- Cairedine Kalai
- Mohammad Esmaïl Alikhani
- Emilie-Laure Zins
- Content type: Regular Article
- Published: 22 October 2018
- Article: 144