First principle study of the sensitivity of CO adsorption on pure and binary clusters of lead and siliconPABITRA NARAYAN SAMANTA; KALYAN KUMAR DAS.The European physical journal. D, Atomic, molecular and optical physics (Print). 2014, Vol 68, Num 7, issn 1434-6060, 201.1-201.10Article

Geometrical, electronic, and magnetic properties of small Co_nAu (n = 1-9) clustersLIANG, Rui-Rui; JIN LV; WU, Hai-Shun et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2014, Vol 68, Num 7, issn 1434-6060, 187.1-187.10Article

Itinerant ferromagnetism of repulsive two-component Fermi gas in the triple-well trapsZONGLI SUN.The European physical journal. D, Atomic, molecular and optical physics (Print). 2014, Vol 68, Num 6, issn 1434-6060, 157.1-157.5Article

Structural, electronic and optical properties of 7-atom Ag-Cu nanoclusters from density functional theoryWEIYIN LI; FUYI CHEN.The European physical journal. D, Atomic, molecular and optical physics (Print). 2014, Vol 68, Num 4, issn 1434-6060, 91.1-91.11Article

Structural, magnetic and electronic properties of Fe_xCo_yIr_z (x + y + z = 5, 6) clusters: an ab initio studyASSA ARAVINDH SASIKALA DEVI.The European physical journal. D, Atomic, molecular and optical physics (Print). 2014, Vol 68, Num 5, issn 1434-6060, 120.1-120.10Article

Structures of Medium-Sized Ruthenium Clusters: The Octahedral MotifWALDT, Eugen; AHLRICHS, Reinhart; KAPPES, Manfred M et al.ChemPhysChem (Print). 2014, Vol 15, Num 5, pp 862-865, issn 1439-4235, 4 p.Article

Testing an excited-state energy density functional and the associated potential with the ionization potential theoremHEMANADHAN, M; SHAMIM, Md; HARBOLA, Manoj K et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 2014, Vol 47, Num 11, issn 0953-4075, 115005.1-115005.10Article

Gas-Phase Interactions between Lead(II) Ions and Cytosine: Tandem Mass Spectrometry and Infrared Multiple-Photon Dissociation Spectroscopy StudySALPIN, Jean-Yves; HALDYS, Violette; GUILLAUMONT, Sébastien et al.ChemPhysChem (Print). 2014, Vol 15, Num 14, pp 2959-2971, issn 1439-4235, 13 p.Article

CO oxidation by copper cluster anionsHIRABAYASHI, Shinichi; KAWAZOE, Yoshiyuki; ICHIHASHI, Masahiko et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2013, Vol 67, Num 2, issn 1434-6060, 35.1-35.6Article

Characterization of Heterocyclic Rings through Quantum Chemical TopologyGRIFFITHS, Mark Z; POPELIER, Paul L. A.Journal of chemical information and modeling. 2013, Vol 53, Num 7, pp 1714-1725, issn 1549-9596, 12 p.Article

Chemical Potential of Molecules Contrasted to Averaged Atomic Electronegativities: Alarming Differences and Their Theoretical RationalizationDATTA, Dipankar; SHEE, Nirmal K; VON SZENTPALY, László et al.The journal of physical chemistry. A. 2013, Vol 117, Num 1, pp 200-206, issn 1089-5639, 7 p.Article

DFT Studies on Doping Effect of Al₁₂X: Adsorption and Dissociation of H₂O on Al₁₂X ClustersZHAO, Jian-Ying; ZHAO, Feng-Q; XU, Si-Yu et al.The journal of physical chemistry. A. 2013, Vol 117, Num 10, pp 2213-2222, issn 1089-5639, 10 p.Article

Density Functional Study of Organocatalytic Cross-Aldol Reactions between Two Aliphatic Aldehydes: Insight into Their Functional Differentiation and Origins of Chemo- and StereoselectivitiesAIPING FU; CHENGYAN ZHAO; HONGLIANG LI et al.The journal of physical chemistry. A. 2013, Vol 117, Num 13, pp 2862-2872, issn 1089-5639, 11 p.Article

Density Functional Theory Study of the Mechanisms of IronCatalyzed Cross-Coupling Reactions of Alkyl Grignard ReagentsQINGHUA REN; SHUHUI GUAN; FENG JIANG et al.The journal of physical chemistry. A. 2013, Vol 117, Num 4, pp 756-764, issn 1089-5639, 9 p.Article

Dimethoxymethane―Hydrogen Chloride Interaction: Gas Phase versus Low-Temperature Behavior Studied Using Matrix Isolation Infrared and Density Functional Theory MethodsSUNDARARAJAN, K; RAMANATHAN, N.The journal of physical chemistry. A. 2013, Vol 117, Num 11, pp 2347-2357, issn 1089-5639, 11 p.Article

Direct Observation of a Bent Carbonyl Ligand in a 19-Electron Transition Metal ComplexLOMONT, Justin P; NGUYEN, Son C; HARRIS, Charles B et al.The journal of physical chemistry. A. 2013, Vol 117, Num 11, pp 2317-2324, issn 1089-5639, 8 p.Article

Energy-Resolved Collision-Induced Dissociation Studies of 1,10-Phenanthroline Complexes of the Late First-Row Divalent Transition Metal Cations: Determination of the Third Sequential Binding EnergiesNOSE, Holliness; YU CHEN; RODGERS, M. T et al.The journal of physical chemistry. A. 2013, Vol 117, Num 20, pp 4316-4330, issn 1089-5639, 15 p.Article

Enhanced Intersystem Crossing Rate in Polymethine-Like Molecules: Sulfur-Containing Squaraines versus Oxygen-Containing AnaloguesPECELI, Davorin; HONGHUA HU; MASUNOV, Artem E et al.The journal of physical chemistry. A. 2013, Vol 117, Num 11, pp 2333-2346, issn 1089-5639, 14 p.Article

First Principles Studies toward the Design of Silylene Superbases: A Density Functional Theory StudyABUL KALAM BISWAS; LO, Rabindranath; GANGULY, Bishwajit et al.The journal of physical chemistry. A. 2013, Vol 117, Num 14, pp 3109-3117, issn 1089-5639, 9 p.Article

Formation and Characterization of the Uranyl―SO₂ Complex, UO₂(CH₃SO₂)(SO₂)^―YU GONG; GIBSON, John K.The journal of physical chemistry. A. 2013, Vol 117, Num 4, pp 783-787, issn 1089-5639, 5 p.Article

Stacking Interactions of Ni(acac) Chelates with Benzene: Calculated Interaction EnergiesSREDOJEVIC, Dušan N; NINKOVIĆ, Dragan B; JANJIĆ, Goran V et al.ChemPhysChem (Print). 2013, Vol 14, Num 9, pp 1797-1800, issn 1439-4235, 4 p.Article

Probing the Electronic Properties of W₃O_x^―/0 (x = 0―2) and W₃^2― Clusters: The Aromaticity of W₃ and W₃^2―LIN, Shu-Juan; ZHANG, Xian-Hui; LEI XU et al.The journal of physical chemistry. A. 2013, Vol 117, Num 14, pp 3093-3099, issn 1089-5639, 7 p.Article

Structures and properties of Au_nSc_m (n + m = 6) clustersGE, Gui-Xian; YAN, Hong-Xia; QUN JING et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2013, Vol 67, Num 6, issn 1434-6060, 116.1-116.8Article

Theoretical studies on the spectroscopic properties of a series of palladium (II) complexes with 1-allyl-3-(2-pyridyl)thioureaLI WANG; YANXIN ZHANG; HONGQING HE et al.Synthetic metals. 2013, Vol 167, pp 51-63, issn 0379-6779, 13 p.Article

Thermochemical Properties of Methyl-Substituted Cyclic Alkyl Ethers and Radicals for Oxiranes, Oxetanes, and Oxolanes: C―H Bond Dissociation Enthalpy Trends with Ring Size and Ether SiteAUZMENDI-MURUA, Itsaso; CHARAYA, Sumit; BOZZELLI, Joseph W et al.The journal of physical chemistry. A. 2013, Vol 117, Num 2, pp 378-392, issn 1089-5639, 15 p.Article