A DFT study on structural and electronic properties of Mn substituted CdO nanoclustersCHANDIRAMOULI, R; JEYAPRAKASH, B. G.The European physical journal. D, Atomic, molecular and optical physics (Print). 2014, Vol 68, Num 1, issn 1434-6060, 8.1-8.9Article

Clusters of Ammonium Cation—Hydrogen Bond versus σ-Hole BondGRABOWSKI, Sławomir J.ChemPhysChem (Print). 2014, Vol 15, Num 5, pp 876-884, issn 1439-4235, 9 p.Article

Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethyleneCRAWFORD-URANGA, A; DE GIOVANNINI, U; MOWBRAY, D. J et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 2014, Vol 47, Num 12, issn 0953-4075, 124018.1-124018.7Article

On the Structures, Lifetimes, and Infrared Spectra of Alkylmercury HydridesBENIDAR, Abdessamad; MONTERO-CAMPILLO, M. Merced; AL MOKHTAR LAMSABHI et al.ChemPhysChem (Print). 2014, Vol 15, Num 3, pp 530-541, issn 1439-4235, 12 p.Article

Organic Nonlinear Optical Materials: The Mechanism of Intermolecular Covalent Bonding Interactions of Kekulé Hydrocarbons with Significant Singlet Biradical CharacterJING LIU; JIARUI XIA; PENG SONG et al.ChemPhysChem (Print). 2014, Vol 15, Num 12, pp 2626-2633, issn 1439-4235, 8 p.Article

Structures and bonding characters of (MgO)_3n (n = 2―8) clustersZHANG, Y; CHEN, H. S; YIN, Y. H et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 2014, Vol 47, Num 2, issn 0953-4075, 025102.1-025102.10Article

Structures and properties of the potassium-doped carbon clusters KC_n/KC⁺_n/KC^-_n (n = 1-10)HUI WANG; GUOLIANG LI.The European physical journal. D, Atomic, molecular and optical physics (Print). 2014, Vol 68, Num 7, issn 1434-6060, 182.1-182.7Article

A Systematic Approach to Identify Cooperatively Bound HomotrimersYANG, Jack; WALLER, Mark P.The journal of physical chemistry. A. 2013, Vol 117, Num 1, pp 174-182, issn 1089-5639, 9 p.Article

Application of the SCC-DFTB Method to Hydroxide Water Clusters and Aqueous Hydroxide SolutionsTAE HOON CHO; RUIBIN LIANG; MAUPIN, C. Mark et al.The Journal of physical chemistry. B. 2013, Vol 117, Num 17, pp 5165-5179, issn 1520-6106, 15 p.Article

Determination of Absolute Configuration and Conformation of a Cyclic Dipeptide by NMR and Chiral Spectroscopic MethodsXIAOJUN LI; HOPMANN, Kathrin H; RUUD, Kenneth et al.The journal of physical chemistry. A. 2013, Vol 117, Num 8, pp 1721-1736, issn 1089-5639, 16 p.Article

Functional Assessment for Predicting Charge-Transfer Excitations of Dyes in Complexed State: A Study of Triphenylamine―Donor Dyes on Titania for Dye-Sensitized Solar CellsDEV, Pratibha; AGRAWAL, Saurabh; ENGLISH, Niall J et al.The journal of physical chemistry. A. 2013, Vol 117, Num 10, pp 2114-2124, issn 1089-5639, 11 p.Article

Ground state structures, electronic and optical properties of medium-sized Na⁺_n (n = 9, 15, 21, 26, 31, 36, 41, 50 and 59) clusters from ab initio genetic algorithmXIAOMING HUANG; LINWEI SAI; XUE JIANG et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2013, Vol 67, Num 2, issn 1434-6060, 43.1-43.7Article

Performance of Density Functional Methods. Some Difficult Cases for Small Systems Containing Cu, Ag, or AuSIERRAALTA, Anibal; ANEZ, Rafael; ALEJOS, Paola et al.The journal of physical chemistry. A. 2013, Vol 117, Num 12, pp 2619-2628, issn 1089-5639, 10 p.Article

Photoelectron Spectroscopic and Theoretical Study of Aromatic―Bi_m Anionic Complexes (Aromatic = C₆H₅, C₅H₄N, C₄H₃O, and C₄H₄N; m = 1―3): A Comparative StudyZHANG SUN; SHUTAO SUN; HONGTAO LIU et al.The journal of physical chemistry. A. 2013, Vol 117, Num 20, pp 4127-4135, issn 1089-5639, 9 p.Article

Photoelectron spectra from full time dependent self-interaction correctionVINCENDON, Marc; PHUONG MAI DINH; ROMANIELLO, Pina et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2013, Vol 67, Num 5, issn 1434-6060, 97.1-97.7Article

Probing the Photoisomerization of CHBr₃ and CHI₃ in Solution with Transient Vibrational and Electronic SpectroscopyPRESTON, Thomas J; SHALOSKI, Michael A; FLEMING CRIM, F et al.The journal of physical chemistry. A. 2013, Vol 117, Num 14, pp 2899-2907, issn 1089-5639, 9 p.Article

Proton Transfer in Th(IV) Hydrate Clusters: A Link to Hydrolysis of Th(OH)₂²⁺ to Th(OH)₃⁺ in Aqueous SolutionRUTKOWSKI, Philip X; MICHELINI, Maria Del Carmen; GIBSON, John K et al.The journal of physical chemistry. A. 2013, Vol 117, Num 2, pp 451-459, issn 1089-5639, 9 p.Article

Pseudo Jahn―Teller Effect and Natural Bond Orbital Analysis of Structural Properties of Tetrahydridodimetallenes M₂H₄, (M = Si, Ge, and Sn)NORI-SHARGH, Davood; SEIEDEH NEGAR MOUSAVI; BOGGS, James E et al.The journal of physical chemistry. A. 2013, Vol 117, Num 7, pp 1621-1631, issn 1089-5639, 11 p.Article

Stability of trapped degenerate dipolar Bose and Fermi gasesADHIKARI, S. K.Journal of physics. B. Atomic, molecular and optical physics (Print). 2013, Vol 46, Num 11, issn 0953-4075, 115301.1-115301.9Article

Structure and Bonding in MPb₅^― (M = Cu, Ag, and Au): A Combined Investigation by Theoretical Calculations and Photoelectron Imaging SpectroscopyLIJUAN ZHAO; HUA XIE; ZHILING LIU et al.The journal of physical chemistry. A. 2013, Vol 117, Num 11, pp 2325-2332, issn 1089-5639, 8 p.Article

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological MoleculeFOGUERI, Uma R; KOZUCH, Sebastian; KARTON, Amir et al.The journal of physical chemistry. A. 2013, Vol 117, Num 10, pp 2269-2277, issn 1089-5639, 9 p.Article

Theoretical Investigation of Stilbene as Photochromic Spin CouplerPAL, Arun K; HANSDA, Shekhar; DATTA, Sambhu N et al.The journal of physical chemistry. A. 2013, Vol 117, Num 8, pp 1773-1783, issn 1089-5639, 11 p.Article

Theoretical Investigation of the Mechanism and Product Branching Ratios of the Reactions of Cyano Radical with 1- and 2-Butyne and 1,2-ButadieneJAMAL, Adeel; MEBEL, Alexander M.The journal of physical chemistry. A. 2013, Vol 117, Num 4, pp 741-755, issn 1089-5639, 15 p.Article

Theoretical Investigation on Monomer and Solvent Selection for Molecular Imprinting of NitrocompoundsSALONI, Julia; WALKER, Kiara; HILL, Glake et al.The journal of physical chemistry. A. 2013, Vol 117, Num 7, pp 1531-1534, issn 1089-5639, 4 p.Article

Theoretical Study of the Stacking Behavior of Selected Polycondensed Aromatic Hydrocarbons with Various SymmetriesANTONY, Jens; ALAMEDDINE, Bassam; JENNY, Titus A et al.The journal of physical chemistry. A. 2013, Vol 117, Num 3, pp 616-625, issn 1089-5639, 10 p.Article