Volume 28, Issue 5

Search all Structural Chemistry articles

October 2017

Honoring Professor Lou Massa, A Path through Quantum Crystallography Special Issue, Guest Editor: Chérif F. Matta

Issue Editor:

Chérif F. Matta

33 articles in this issue

The Lou Massa Issue: Congratulations and Thanks
Istvan Hargittai
EDITORIAL 31 July 2017 Pages: 1277 - 1277
Guest Editorial: A path through quantum crystallography: a short tribute to Professor Lou Massa
Chérif F. Matta
Review Article 15 May 2017 Pages: 1279 - 1283
Quantum mechanic glimpse into peptide bond formation within the ribosome shed light on origin of life
Ada Yonath
Review Article 09 June 2017 Pages: 1285 - 1291
A zigzag path through quantum crystallography
Lou Massa
Original Research 28 April 2017 Pages: 1293 - 1296
Molecular photoelectron interference effects by intense circularly polarized attosecond x-ray pulses
Kai-Jun Yuan
Huizhong Lu
André D. Bandrauk
Original Research 15 May 2017 Pages: 1297 - 1309
Adatom doping-enriched geometric and electronic properties of pristine graphene: a method to modify the band gap
Ngoc Thanh Thuy Tran
Dipendra Dahal
Ming-Fa Lin
Original Research 05 June 2017 Pages: 1311 - 1318
Quantitative convergent-beam electron diffraction and quantum crystallography—the metallic bond in aluminium
Philip N. H. Nakashima
Review Article 23 June 2017 Pages: 1319 - 1332
A feasibility study on obtaining d-orbital populations from aspherical-atom refinements on three spin crossover compounds
Birger Dittrich
Erik Ruf
Tobias Meller
Original Research 31 July 2017 Pages: 1333 - 1342
Tautomerism in acyl-pyrazolones and in a novel photolysis product—importance and impact of the accurate localization of hydrogen atoms in crystal structures
Lorraine A. Malaspina
Allan H. White
Simon Grabowsky
Original Research 07 August 2017 Pages: 1343 - 1357
Experimental studies of charge density distribution in the crystals of cytisine and N-methylcytisine. Inside the Fake Tobacco
Agata Owczarzak
Anita M. Grześkiewicz
Maciej Kubicki
Original Research Open access 08 June 2017 Pages: 1359 - 1367
The hydrochloride hydrates of pentylone and dibutylone and the hydrochloride salt of ephylone: the structures of three novel designer cathinones
Matthew R. Wood
Ivan Bernal
Roger A. Lalancette
Original Research 16 May 2017 Pages: 1369 - 1376
How big are atoms in crystals?
I. David Brown
Original Research 08 April 2017 Pages: 1377 - 1387
Pressure effect on electron localization in solid lithium
Bernard Silvi
Original Research 12 May 2017 Pages: 1389 - 1397
Effect of dispersion corrections on covalent and non-covalent interactions in DFTB calculations
Morteza Chehelamirani
Dennis R. Salahub
Original Research 08 June 2017 Pages: 1399 - 1407
Are metals made from molecules?
Mark E. Eberhart
Original Research 20 February 2017 Pages: 1409 - 1417
Borylene as an electron-pair donor for P^…B pnicogen bonds
Ibon Alkorta
José Elguero
Janet E. Del Bene
Original Research 24 January 2017 Pages: 1419 - 1427
Exploring fundamental differences between red- and blue-shifted intramolecular hydrogen bonds using FAMSEC, FALDI, IQA and QTAIM
Ignacy Cukrowski
Daniël M. E. van Niekerk
Jurgens H. de Lange
Original Research 25 May 2017 Pages: 1429 - 1444
On the topology of the electron density of \({\mathrm {H}}_{3}^{+}\)
SeyedAbdolreza Sadjadi
Original Research 20 June 2017 Pages: 1445 - 1452
DFT studies on the reaction mechanism of cis-dioxoruthenium(VI)-mediated alkene oxidation
De-Cai Fang
Original Research 24 July 2017 Pages: 1453 - 1459
Bidentate reagents form cyclic organic-Cr(VI) molecules for aiding in the removal of Cr(VI) from water: density functional theory and experimental results
John Regan
Douglas C. Huntington
Joseph F. Capitani
Original Research 24 May 2017 Pages: 1461 - 1465
Mechanism for the deamination of ammeline, guanine, and their analogues
Kabir M. Uddin
David J. Henry
Raymond A. Poirier
Original Research 18 April 2017 Pages: 1467 - 1477
Theoretical study of the interaction between carbon-carbon triple bonds in cyclic diynes: a combined DFT and QTAIM approach
Fabio Pichierri
Original Research 15 June 2017 Pages: 1479 - 1485
Combining crystallographic and quantum chemical data to understand DNA-protein π-interactions in nature
Katie A. Wilson
Stacey D. Wetmore
Review Article 18 April 2017 Pages: 1487 - 1500
Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM
Sandra Rabi
Anand H. G. Patel
Paul W. Ayers
Original Research 09 June 2017 Pages: 1501 - 1511
Accurate prediction of the energetics of weakly bound complexes using the machine learning method kriging
Peter I. Maxwell
Paul L. A. Popelier
Original Research Open access 28 February 2017 Pages: 1513 - 1523
Principal components of localization-delocalization matrices: new descriptors for modeling biological activities of organic compounds. Part I: mosquito insecticides and repellents
Ronald L. Cook
Original Research 17 July 2017 Pages: 1525 - 1535
Exploring potent ligand for proteins: insights from knowledge-based scoring functions and molecular interaction energies
Suman Kumar Mandal
Pinaki Saha
N. Sukumar
Original Research 28 July 2017 Pages: 1537 - 1552
The effect of light and dye composition on the color of dyeings with indigo, 6-bromoindigo, and 6,6′-dibromoindigo, components of Tyrian purple
Keith Ramig
Aygul Islamova
Ioannis Karapanagiotis
Original Research 03 March 2017 Pages: 1553 - 1561
How OH and O^– groups affect electronic structure of meta-substituted and para-substituted phenols and phenolates
Mozhgan Shahamirian
Halina Szatylowicz
Tadeusz M. Krygowski
Original Research Open access 23 May 2017 Pages: 1563 - 1572
Stable structures and absorption spectra for Si_xO_y molecular clusters using density functional theory
L. Huang
S. G. Lambrakos
L. Massa
Original Research 15 June 2017 Pages: 1573 - 1580
A structural and computational study of citrulline in biochemical reactions
Alessio Caruso
Miriam Rossi
Francesco Caruso
Original Research 04 July 2017 Pages: 1581 - 1589
On the connections between the quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT): a letter from Richard F. W. Bader to Lou Massa
Chérif F. Matta
Review Article 09 May 2017 Pages: 1591 - 1597
The Gulf between chemistry and philosophy of chemistry, then and now
Eric Scerri
Original Research 04 May 2017 Pages: 1599 - 1605

Volume 28, Issue 5

The Lou Massa Issue: Congratulations and Thanks

Guest Editorial: A path through quantum crystallography: a short tribute to Professor Lou Massa

Quantum mechanic glimpse into peptide bond formation within the ribosome shed light on origin of life

A zigzag path through quantum crystallography

Molecular photoelectron interference effects by intense circularly polarized attosecond x-ray pulses

Adatom doping-enriched geometric and electronic properties of pristine graphene: a method to modify the band gap

Quantitative convergent-beam electron diffraction and quantum crystallography—the metallic bond in aluminium

A feasibility study on obtaining d-orbital populations from aspherical-atom refinements on three spin crossover compounds

Tautomerism in acyl-pyrazolones and in a novel photolysis product—importance and impact of the accurate localization of hydrogen atoms in crystal structures

Experimental studies of charge density distribution in the crystals of cytisine and N-methylcytisine. Inside the Fake Tobacco

The hydrochloride hydrates of pentylone and dibutylone and the hydrochloride salt of ephylone: the structures of three novel designer cathinones

How big are atoms in crystals?

Pressure effect on electron localization in solid lithium

Effect of dispersion corrections on covalent and non-covalent interactions in DFTB calculations

Are metals made from molecules?

Borylene as an electron-pair donor for P^…B pnicogen bonds

Exploring fundamental differences between red- and blue-shifted intramolecular hydrogen bonds using FAMSEC, FALDI, IQA and QTAIM

On the topology of the electron density of \({\mathrm {H}}_{3}^{+}\)

DFT studies on the reaction mechanism of cis-dioxoruthenium(VI)-mediated alkene oxidation

Bidentate reagents form cyclic organic-Cr(VI) molecules for aiding in the removal of Cr(VI) from water: density functional theory and experimental results

Mechanism for the deamination of ammeline, guanine, and their analogues

Theoretical study of the interaction between carbon-carbon triple bonds in cyclic diynes: a combined DFT and QTAIM approach

Combining crystallographic and quantum chemical data to understand DNA-protein π-interactions in nature

Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM

Accurate prediction of the energetics of weakly bound complexes using the machine learning method kriging

Principal components of localization-delocalization matrices: new descriptors for modeling biological activities of organic compounds. Part I: mosquito insecticides and repellents

Exploring potent ligand for proteins: insights from knowledge-based scoring functions and molecular interaction energies

The effect of light and dye composition on the color of dyeings with indigo, 6-bromoindigo, and 6,6′-dibromoindigo, components of Tyrian purple

How OH and O^– groups affect electronic structure of meta-substituted and para-substituted phenols and phenolates

Stable structures and absorption spectra for Si_xO_y molecular clusters using density functional theory

A structural and computational study of citrulline in biochemical reactions

On the connections between the quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT): a letter from Richard F. W. Bader to Lou Massa

The Gulf between chemistry and philosophy of chemistry, then and now

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