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The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2011, Volume 115, Issue 45, pp. 12983 - 12990
Hydrogen bonds are of crucial relevance to many problems in chemistry, biology, and materials science. The recently developed NCI (noncovalent interactions)... 
TOPOLOGICAL ANALYSIS | CHEMISTRY, PHYSICAL | CRYSTAL-STRUCTURES | MODEL | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Hydrogen Bonding | Quantum Theory | Electrons | Potential energy | Measurement | Electrostatic interactions | Intermolecular forces | Hydrogen bonding | Analysis | Visualization | Hydrogen bonds | Physical chemistry | Evolution | Biology | Minima | Electron density | Optimization
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2017, Volume 139, Issue 3, pp. 1261 - 1274
Photoswitchable compounds, which can be reversibly switched between two isomers by light, continue to attract significant attention for a wide array of... 
SWITCHES | EXCITATION-ENERGIES | PHOTOISOMERIZATION | FUNCTIONAL RESPONSE THEORY | TO-TRANS ISOMERIZATION | AZOBENZENE | LIGHT | THERMAL-ISOMERIZATION | CHEMISTRY, MULTIDISCIPLINARY | AZO-COMPOUNDS | FLUOROAZOBENZENES | Usage | Chemical properties | Chemical synthesis | Chemical compounds | Chemical Sciences
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 05/2013, Volume 135, Issue 19, pp. 7296 - 7303
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2017, Volume 19, Issue 27, pp. 17928 - 17936
A new model for reference electron densities, really getting rid of interactions. An electron density (ED)-based methodology is developed for the automatic... 
HYDROGEN | ENERGY | NONCOVALENT INTERACTION REGIONS | BONDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BINDING | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 10/2017, Volume 19, Issue 38, pp. 26381 - 26395
It is now well recognized that a fundamental understanding of the rules that govern chemistry under pressure is still lacking. Hydrogen being the "simplest"... 
Chemical Sciences
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2012, Volume 14, Issue 35, pp. 12165 - 12172
... plots revisited Alberto Otero-de-la-Roza,* a Erin R. Johnson a and Julia Contreras-Garcı ´ a b Received 2nd May 2012, Accepted 13th July 2012 DOI: 10.1039... 
DENSITY | INTERMOLECULAR INTERACTION ENERGIES | MOLECULAR-CRYSTALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TOPOLOGICAL ANALYSIS | CHEMISTRY, PHYSICAL | DIRECT NUMERICAL-INTEGRATION | ATOMS | HALOGEN | ELECTRONIC-STRUCTURE CALCULATIONS | BOND | IONIC MATERIALS | Vibration | Crystals | Electron density | Bonding | Density | Joints | Plotting | Crystal structure
Journal Article
Molecular physics, ISSN 0026-8976, 2015, Volume 114, Issue 7-8, pp. 1406 - 1414
An interpretation of the reduced density gradient in terms of the bosonic kinetic energy density is presented. Contrary to other bonding indicators based on... 
LOL | OEP | Kinetic-energy density | ELF | reduced density gradient | Reduced density gradient | RELATIVES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TOPOLOGICAL ANALYSIS | CHEMISTRY, PHYSICAL | SHELL STRUCTURE | BOND | ELECTRON LOCALIZATION | Covalence | Molecular physics | Density gradients | Roots | Locators | Kinetic energy | Density | Bonding | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 05/2010, Volume 132, Issue 18, pp. 6498 - 6506
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 4, pp. 2787 - 2796
The role of aromaticity in porphyrinoids is a current subject of debate due to the intricate structure of these macrocycles, which can adopt Hückel, Möbius and... 
Aromaticity | Functionals | Aromatic compounds
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 10/2016, Volume 135, Issue 10, pp. 1 - 14
... all in the geometry? Julia Contreras‑García 1 · Roberto A. Boto 1,2 · Fernando Izquierdo‑Ruiz 3 · Igor Reva 4 · Tatiana Woller 5 · Mercedes Alonso 5 Received: 30 April 2016... 
Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | NCI | Benchmark | Atomic/Molecular Structure and Spectra | Inorganic Chemistry | Electron density | Non-covalent interactions | Organic Chemistry | METHOD DEPENDENCE | STATES | THERMOCHEMISTRY | CHEMISTRY, PHYSICAL | ATOMS | BASIS-SET | PROGRAM | Chemical Sciences
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2011, Volume 7, Issue 3, pp. 625 - 632
Noncovalent interactions hold the key to understanding many chemical, biological, and technological problems. Describing these noncovalent interactions... 
Quantum Electronic Structure | LOCALIZATION | CRYSTAL-STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TOPOLOGICAL ANALYSIS | CHEMISTRY, PHYSICAL | HOST | DIHYDROGEN BOND | TETRASULFUR TETRANITRIDE | STAGGERED CONFORMATION | UNCONVENTIONAL HYDROGEN-BONDS | ELECTRON-DENSITY | MOLECULES | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article