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Eshafi Sarah,
Santra Golokesh,
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Culpitt Tanner,
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Chemical fragments in real space: Definitions, properties, and energetic decompositions
Pendás A. Martín,
Blanco M. A., Francisco E.
Journal of Computational Chemistry. 2007 28(1). p.161
Conceptual Density Functional Theory
Geerlings P.,
De Proft F., Langenaeker W.
Chemical Reviews. 2003 103(5). p.1793
A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets
Mukherjee Goutam,
Patra Niladri,
Barua Poranjyoti, Jayaram B.
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Oláh Julianna,
Van Alsenoy C., Sannigrahi A. B.
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A simple quantitative model of hydrogen bonding
Spackman Mark A.
The Journal of Chemical Physics. 1986 85(11). p.6587
On the basis‐set dependence of local and integrated electron density properties: Application of a new computer program for quantum‐chemical density analysis
Volkov Anatoliy,
Koritsanszky Tibor,
Chodkiewicz Michal, King Harry F.
Journal of Computational Chemistry. 2009 30(9). p.1379
Theoretical Models of Chemical Bonding (1991)
Electrostatic interactions in host‐guest complexes 2
Bruning H., Feil D.
Journal of Computational Chemistry. 1991 12(1). p.1
Comparison of the AIM and Hirshfeld Totals, σ, and π Charge Distributions: A Study of Protonation and Hydride Addition Processes
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Van Alsenoy Christian, Mosquera Ricardo A.
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Fonseca Guerra Célia,
Handgraaf Jan‐Willem,
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Aguado Andrés, López José M.
The Journal of Chemical Physics. 2010 133(9).
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Proft F. De,
Vivas–Reyes R.,
Peeters A.,
Van Alsenoy C., Geerlings P.
Journal of Computational Chemistry. 2003 24(4). p.463
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Mandado Marcos,
Mosquera Ricardo A.,
Graña Ana M., Van Alsenoy Christian
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Groß Lynn, Herrmann Carmen
Journal of Computational Chemistry. 2016 37(25). p.2260
Electrostatic, Madelung and cohesive energies for solids
Trefry M G,
Maslen E N, Spackman M A
Journal of Physics C: Solid State Physics. 1987 20(1). p.19
Structure and Bonding in β-HMX-Characterization of a Trans-Annular N···N Interaction
Zhurova Elizabeth A.,
Zhurov Vladimir V., Pinkerton A. Alan
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Contreras-Torres Flavio F.,
Basiuk Vladimir A., Basiuk Elena V.
The Journal of Physical Chemistry A. 2008 112(35). p.8154
Hydride Affinities of Some Substituted Alkynes: Prediction by DFT Calculations and Rationalization by Triadic Formula
Vianello Robert,
Peran Nena, Maksić Zvonimir B.
The Journal of Physical Chemistry A. 2006 110(47). p.12870
Anderson-Parr force gradient model in the description of diatomic molecules: charge transfer
Tkacz-Śmiech Katarzyna,
Ptak W.S., Kolez̊yński A.
Journal of Molecular Structure: THEOCHEM. 1996 362(3). p.331
Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning
Volkov Anatoliy, Coppens Philip
Journal of Computational Chemistry. 2004 25(7). p.921
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Klein Johanna,
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Journal of Computational Chemistry. 2021 42(12). p.840
B Boron Compounds (1993)
Measurements of electron densities in solids: a real-space view of electronic structure and bonding in inorganic crystals
Zuo J M
Reports on Progress in Physics. 2004 67(11). p.2053
Organometallics in Synthesis (1994)
Organometallics in Synthesis: A Manual (2001)
A Hirshfeld partitioning of polarizabilities of water clusters
Krishtal A.,
Senet P.,
Yang M., Van Alsenoy C.
The Journal of Chemical Physics. 2006 125(3).
Accurate Structure Determination of Free Molecules (2020)
Ab initio theoretical study of three-centre bonding on the basis of bond index
Sannigrahi A.B., Kar T.
Journal of Molecular Structure: THEOCHEM. 2000 496(1-3). p.1
How advantageous is the intramolecular aggregation of 1,4-organodilithio compounds ?
Desponds Olivier, Schlosser Manfred
Tetrahedron. 1994 50(20). p.5881
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
Manz Thomas A., Sholl David S.
Journal of Chemical Theory and Computation. 2010 6(8). p.2455
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Zhurova Elizabeth A.,
Tsirelson Vladimir G.,
Stash Adam I.,
Yakovlev Mikhail V., Pinkerton A. Alan
The Journal of Physical Chemistry B. 2004 108(52). p.20173
Gas‐phase acidity ofpara‐substituted benzoic acids—a triadic analysis of substituent effects
Vianello Robert, Maksić Zvonimir B.
Journal of Physical Organic Chemistry. 2005 18(8). p.699
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Liu Jian‐Biao,
Schwarz W. H. Eugen, Li Jun
Chemistry – A European Journal. 2013 19(44). p.14758
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Spackman Mark A
Chemical Physics Letters. 1999 301(5-6). p.425
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Computational and Theoretical Chemistry. 2013 1005 p.58
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Metcalf Derek P.,
Jiang Andy,
Spronk Steven A.,
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Journal of Chemical Information and Modeling. 2021 61(1). p.115
Core Electron Energies, Infrared Intensities, and Atomic Charges
Guadagnini Paulo H.,
Oliveira Anselmo E.,
Bruns Roy E., de Barros Neto Benicio
Journal of the American Chemical Society. 1997 119(18). p.4224
Contribution of d electrons to surface stresses and their changes by layer relaxation for a series of 4 d transition metals
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Surface Science. 2016 644 p.122
Encyclopedia of Computational Chemistry (1998)
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Spackman Mark A
Physica Scripta. 2013 87(4). p.048103
Multi-center decomposition of molecular densities: A mathematical perspective
Benda Robert,
Cancès Eric,
Ehrlacher Virginie, Stamm Benjamin
The Journal of Chemical Physics. 2022 156(16).
Interatomic potentials: achievements and challenges
Müser Martin H.,
Sukhomlinov Sergey V., Pastewka Lars
Advances in Physics: X. 2023 8(1).
3d transition metals: Electron promotion and the independent atom model
Maslen E.N., Trefry M.G.
Journal of Physics and Chemistry of Solids. 1988 49(7). p.753
The electron density and chemical bonding in organic compounds by X-ray diffraction
Tsirelson V.G., Ozerov R.P.
Journal of Molecular Structure: THEOCHEM. 1992 255 p.335
The use of the promolecular charge density to approximate the penetration contribution to intermolecular electrostatic energies
Spackman Mark A.
Chemical Physics Letters. 2006 418(1-3). p.158
Hydride Affinities of Substituted Alkenes: Their Prediction by Density Functional Calculations and Rationalisation by Triadic Formula
Vianello Robert,
Peran Nena, Maksić Zvonimir B.
European Journal of Organic Chemistry. 2007 2007(3). p.526
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Oláh Julianna,
Blockhuys Frank,
Veszprémi Tamás, Van Alsenoy Christian
European Journal of Inorganic Chemistry. 2006 2006(1). p.69
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Zhurova Elizabeth A.,
Stash Adam I.,
Tsirelson Vladimir G.,
Zhurov Vladimir V.,
Bartashevich Ekaterina V.,
Potemkin Vladimir A., Pinkerton A. Alan
Journal of the American Chemical Society. 2006 128(45). p.14728
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RSC Adv.. 2014 4(75). p.39853
Identification of structural factors that affect binding to cannabinoid receptor type 1
Slavov Svetoslav, Beger Richard D.
Journal of Molecular Structure. 2022 1249 p.131589
