Atomic orbitals in molecules : general electronegativity and improvement of Mulliken population analysisHAIGANG LU; DADI DAI; PIN YANG et al.PCCP. Physical chemistry chemical physics (Print). 2006, Vol 8, Num 3, pp 340-346, issn 1463-9076, 7 p.Article

Electronegativity : average nuclear potential of the valence electronZHENG NENG-WU; LI GUO-SHENG.Journal of physical chemistry (1952). 1994, Vol 98, Num 15, pp 3964-3966, issn 0022-3654Article

Local spins: improved Hilbert-space analysisRAMOS-CORDOBA, Eloy; MATITO, Eduard; SALVADOR, Pedro et al.PCCP. Physical chemistry chemical physics (Print). 2012, Vol 14, Num 44, pp 15291-15298, issn 1463-9076, 8 p.Article

Static electronic properties on various surface orientations of Al crystal undergoing electromigrationIGUCHI, K; TACHIBANA, A.Applied surface science. 2000, Vol 159-60, pp 167-173, issn 0169-4332Conference Paper

Anionic Oligomerization of Li₂[B₁₂H₁₂] and Li[CB₁₁H₁₂]: An Experimental and Computational StudyDAVALOS, Juan Z; GONZALEZ, Javier; GUERRERO, Andres et al.Journal of physical chemistry. C. 2013, Vol 117, Num 3, pp 1495-1501, issn 1932-7447, 7 p.Article

Quantum mechanical basis for Mulliken population analysisCARBO-DORCA, Ramon; BULTINCK, Patrick.Journal of mathematical chemistry. 2004, Vol 36, Num 3, pp 231-239, issn 0259-9791, 9 p.Article

How the nature of the chemical bond governs resistance to amorphization by radiation damageTRACHENKO, Kostya; PRUNEDA, J. M; ARTACHO, Emilio et al.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 18, pp 184104.1-184104.5, issn 1098-0121Article

Quantum chemical study of oxidation processes in Cu-phthalocyanineTOMAN, Petr; NESPUREK, Stanislav; YAKUSHI, Kyuya et al.Die Makromolekulare Chemie. Macromolecular symposia. 2004, pp 327-334, issn 0258-0322, isbn 3-527-31045-2, 8 p.Conference Paper

Topological population analysis from higher order densities. II. The correlated caseTORRE, A; LAIN, L; BOCHICCHIO, R et al.Journal of mathematical chemistry. 2002, Vol 32, Num 3, pp 241-248, issn 0259-9791, 8 p.Article

Structural stability and elastic properties of IrSi in B31 and B20-phase from first-principles calculationsZHANG, Chuan-Zhao; KUANG, Xiao-Yu; JIN, Yuan-Yuan et al.Journal of alloys and compounds. 2014, Vol 585, pp 491-496, issn 0925-8388, 6 p.Article

Hybrid density-functional calculations of structural, elastic and electronic properties for a series of cubic perovskites CsMF₃ (M = Ca, Cd, Hg, and Pb)MA, C.-G; BRIK, M. G.Computational materials science. 2012, Vol 58, pp 101-112, issn 0927-0256, 12 p.Article

Role of dipole image forces in molecular adsorptionGABOVICH, A. M; GUN'KO, V. M; KLYMENKO, V. E et al.The European physical journal. B, Condensed matter physics (Print). 2012, Vol 85, Num 8, issn 1434-6028, 85284.1-85284.11Article

Epitaxy of Prestrained Graphene on a Si-Terminated SiC(0001) SurfaceSORKIN, V; ZHANG, Y. W.Journal of physical chemistry. C. 2012, Vol 116, Num 26, pp 13928-13934, issn 1932-7447, 7 p.Article

Band structure of infinite linear metallic chainsMATSUURA, Yukihito.Physica. E, low-dimentional systems and nanostructures. 2010, Vol 42, Num 5, pp 1387-1392, issn 1386-9477, 6 p.Article

Phonon and elastic instabilities in rocksalt calcium oxide under pressure : a first-principles studyJINGYUN ZHANG; KUO, Jer-Lai.Journal of physics. Condensed matter (Print). 2009, Vol 21, Num 1, issn 0953-8984, 015402.1-015402.6Article

Controlling the charge of a specific surface atom by the addition of a non-site-specific single impurity in a Si nanocrystalBLOMQUIST, Torbjörn; KIRCZENOW, George.Nano letters (Print). 2006, Vol 6, Num 1, pp 61-65, issn 1530-6984, 5 p.Article

Distonoid ionsTOMAZELA, Daniela Maria; SABINO, Adao A; SPARRAPAN, Regina et al.Journal of the American Society for Mass Spectrometry. 2006, Vol 17, Num 7, pp 1014-1022, issn 1044-0305, 9 p.Article

Electronic structure and bonding in the Y-Si-O-N quaternary crystalsCHINE, W. Y; LIZHI OUYANG; HONGZHI YAO et al.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 8, pp 085105.1-085105.14, issn 1098-0121Article

Semiempirical calculations on heterofullerene C₅₉Si: structural and electronic localizationJING LU; YIN LUO; YUANHE HUANG et al.Solid state communications. 2001, Vol 118, Num 6, pp 309-312, issn 0038-1098Article

Methanol in microporous materials from first principlesGALE, J. D; SHAH, R; PAYNE, M. C et al.Catalysis today. 1999, Vol 50, Num 3-4, pp 525-532, issn 0920-5861Article

β-K₂SO₄-Type isomorphs prediction of structures and refinement of Rb₂CrO₄ALEKSOVSKA, S; NYBURG, S. C; PEJOV, L et al.Acta crystallographica. Section B, Structural science. 1998, Vol 54, Num 2, pp 115-120, issn 0108-7681Article

Theoretical study of the CO interaction with the Cr(110) surfacePAVAO, A. C; HAMMOND, B. L; SOTO, M. M et al.Surface science. 1995, Vol 323, Num 3, pp 340-344, issn 0039-6028Article

Electronic Structure and Properties of the Alkaline Earth MonosilicidesCUERVO REYES, Eduardo; NESPER, Reinhard.Journal of physical chemistry. C. 2012, Vol 116, Num 3, pp 2536-2542, issn 1932-7447, 7 p.Article

Structures and Piezoelectric Properties of Substituted β PVDF-Based Polymers Studied by Density Functional TheoryWEIJIA WANG; HUIQING FAN.Ferroelectrics (Print). 2010, Vol 409, pp 41-44, issn 0015-0193, 4 p.Conference Paper

Band-structure calculations and electron momentum densities of AgCl and AgBrRATHOR, A; ARORA, G; AHUJA, B. L et al.Physica status solidi. B. Basic research. 2008, Vol 245, Num 8, pp 1563-1570, issn 0370-1972, 8 p.Article