Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.115, No.45 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (81 articles)

12427 - 12444	Richard F. W. Bader: A True Pioneer Matta CF, Massa L, Keith TA
12445 - 12450	Ion Induced Dipole Clusters H-n(-) (3 <= n-odd <= 13): Density Functional Theory Calculations of Structure and Energy Huang LL, Matta CF, Massa L
12451 - 12458	Characterization of a Trihydrogen Bond on the Basis of the Topology of the Electron Density Matta CF, Huang LL, Massa L
12459 - 12462	New Link between Conceptual Density Functional Theory and Electron Delocalization Matito E, Putz MV
12463 - 12473	Theoretical Insights into the Nature of Nickel-Carbon Dioxide Interactions in Ni(PH3)(2)(eta(2)-CO2) Kegl T, Ponec R, Kollar L
12474 - 12485	Long, Directional Interactions in Cofacial Silicon Phthalocyanine Oligomers Yang Y, Samas B, Kennedy VO, Macikenas D, Chaloux BL, Miller JA, Speer RL, Protasiewicz J, Pinkerton AA, Kenney ME
12486 - 12492	Density Functional Theory Study of the Carbonyl-ene Reaction of Encapsulated Formaldehyde in Cu(I), Ag(I), and Au(I) Exchanged FAU Zeolites Wannakao S, Khongpracha P, Limtrakul J
12493 - 12502	Ring Currents in Polycyclic Sodium Clusters Radenkovic S, Bultinck P
12503 - 12511	Spanning Set of Silica Cluster Isomer Topologies from QTAIM Jenkins S, Rong CY, Kirk SR, Yin DL, Liu SB
12512 - 12522	Evidence for Side-Chain pi-Delocalization in a Planar Substituted Benzene: An Experimental and Theoretical Charge Density Study on 2,5-Dimethoxybenzaldehyde Thiosemicarbazone Farrugia LJ, Khalaji AD
12523 - 12530	Structures and Stabilities of Fe2+/3+ Complexes Relevant to Alzheimer's Disease: An ab Initio Study Ali-Torres J, Rodriguez-Santiago L, Sodupe M, Rauk A
12531 - 12543	Implementation of a Protein Reduced Point Charge Model toward Molecular Dynamics Applications Leherte L, Vercauteren DP
12544 - 12554	Inductive Effect: A Quantum Theory of Atoms in Molecules Perspective Smith AP, McKercher AE, Mawhinney RC
12555 - 12560	Interatomic Magnetizability: A QTAIM-Based Approach toward Deciphering Magnetic Aromaticity Foroutan-Nejad C
12561 - 12571	Tuning the Interaction Energy of Hydrogen Bonds: The Effect of the Substituent Mata I, Molins E, Alkorta I, Espinosa E
12572 - 12581	QTAIM Charge-Charge Flux-Dipole Flux Interpretation of Electronegativity and Potential Models of the Fluorochloromethane Mean Dipole Moment Derivatives Silva AF, da Silva JV, Haiduke RLA, Bruns RE
12582 - 12585	Bond Bundles and the Origins of Functionality Jones TE, Eberhart ME, Imlay S, Mackey C
12586 - 12601	Methyl Formate and Its Mono and Difluoro Derivatives: Conformational Manifolds, Basicity, and Interaction with HF Theoretical Investigation Zeegers-Huyskens T, Kryachko ES
12602 - 12615	Bond Characterization on a Cr-Cr Quintuple Bond: A Combined Experimental and Theoretical Study Wu LC, Hsu CW, Chuang YC, Lee GH, Tsai YC, Wang Y
12616 - 12623	Ab Initio Study of Hydroxyl Torsional Barriers and Molecular Properties of Mono- and Di-iodotyrosine Pacios LF, Gomez PC, Galvez O
12624 - 12630	Computational Study of the Properties and Reactions of Small Molecules Containing O, S, and Se Wiberg KB, Bailey WF, Petersson GA
12631 - 12637	The First and Second Static Electronic Hyperpolarizabilities of Zigzag Boron Nitride Nanotubes. An ab Initio Approach through the Coupled Perturbed Kohn-Sham Scheme Orlando R, Bast R, Ruud K, Ekstrom U, Ferrabone M, Kirtman B, Dovesi R
12638 - 12645	View of Lone Electron Pairs and Their Role in Structural Chemistry Brown ID
12646 - 12658	Effects of Extending the Computational Model on DNA-Protein T-shaped Interactions: The Case of Adenine-Histidine Dimers Rutledge LR, Navarro-Whyte L, Peterson TL, Wetmore SD
12659 - 12666	Ab Initio Design of Chelating Ligands Relevant to Alzheimer's Disease: Influence of Metalloaromaticity Rimola A, Ali-Torres J, Rodriguez-Rodriguez C, Poater J, Matito E, Sola M, Sodupe M
12667 - 12676	Worlds Apart in Chemistry: A Personal Tribute to J. C. Slater Bader RFW
12677 - 12687	Ab Initio Study of Ternary Complexes X:(HCNH)(+):Z with X, Z = NCH, CNH, FH, ClH, and FCl: Diminutive Cooperative Effects on Structures, Binding Energies, and Spin-Spin Coupling Constants Across Hydrogen Bonds Del Bene JE, Alkorta I, Elguero J
12688 - 12694	Conjugation Paths in Monosubstituted 1,2- and 2,3-Naphthoquinones Shahamirian M, Cyranski MK, Krygowski TM
12695 - 12707	Rationalizing the Effect of Halogenation on the Molecular Structure of Simple Cyclobutene Derivatives by Topological Real-Space Analysis of Their Electron Density Lo Presti L, Ellern A, Destro R, Soave R, Lunelli B
12708 - 12714	The Laplacian of Electron Density versus NICSzz Scan: Measuring Magnetic Aromaticity among Molecules with Different Atom Types Foroutan-Nejad C, Badri Z, Shahbazian S, Rashidi-Ranjbar P
12715 - 12732	Reactivity Differences between alpha,beta-Unsaturated Carbonyls and Hydrazones Investigated by Experimental and Theoretical Electron Density and Electron Localizability Analyses Grabowsky S, Weber M, Jayatilaka D, Chen YS, Grabowski MT, Brehme R, Hesse M, Schirmeister T, Luger P
12733 - 12737	Are There Atomic Orbitals in a Molecule? Mayer I, Bako I, Stirling A
12738 - 12745	The "Hockey Sticks" Effect Revisited: The Conformational and Electronic Properties of 3,7-Dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM Perspective Bushmarinov IS, Fedyanin IV, Lyssenko KA, Lapteva VL, Pisarev SA, Palyulin VA, Zefirov NS, Antipin MY
12746 - 12757	QTAIM and ETS-NOCV Analyses of Intramolecular CH center dot center dot center dot HC Interactions in Metal Complexes Cukrowski I, Govender KK, Mitoraj MP, Srebro M
12758 - 12768	Building a Bridge between Coordination Compounds and Clusters: Bonding Analysis of the Icosahedral Molecules [M(ER)(12)] (M = Cr, Mo, W; E = Zn, Cd, Hg) von Hopffgarten M, Frenking G
12769 - 12779	Topography of Scalar Fields: Molecular Clusters and pi-Conjugated Systems Yeole SD, Gadre SR
12780 - 12788	Application of the Atoms in Molecules Theory and Computational Chemistry in Mass Spectrometry Analysis of 1,4-Naphthoquinone Derivatives Vessecchi R, Lopes JNC, Lopes NP, Galembeck SE
12789 - 12799	Red- and Blue-Shifted Hydrogen Bonds: the Bent Rule from Quantum Theory of Atoms in Molecules Perspective Grabowski SJ
12800 - 12808	Revisiting the Effects of Sequence and Structure on the Hydrogen Bonding and pi-Stacking Interactions in Nucleic Acids Kamya PRN, Muchall HM
12809 - 12817	QTAIM Application in Drug Development: Prediction of Relative Stability of Drug Polymorphs from Experimental Crystal Structures Abramov YA
12818 - 12825	Charge Density Analysis of a Pentaborate Ion in an Ammonium Borate: Toward the Understanding of Topological Features in Borate Minerals Hathwar VR, Paul AK, Natarajan S, Row TNG
12826 - 12840	Quantum Chemical Study of Carbohydrate-Phospholipid Interactions Parthasarathi R, Tian JH, Redondo A, Gnanakaran S
12841 - 12851	Density Functional Theory Studies on Ice Nanotubes Kumar RM, Elango M, Parthasarathi R, Subramanian V
12852 - 12863	Extending the Supramolecular Synthon Based Fragment Approach (SBFA) for Transferability of Multipole Charge Density Parameters to Monofluorobenzoic Acids and their Cocrystals with Isonicotinamide: Importance of C-H center dot center dot center dot O, C-H center dot center dot center dot F, and F center dot center dot center dot F Intermolecular Regions Hathwar VR, Thakur TS, Dubey R, Pavan MS, Row TNG, Desiraju GR
12864 - 12878	Revealing Electron Delocalization through the Source Function Monza E, Gatti C, Lo Presti L, Ortoleva E
12879 - 12894	Subshell Fitting of Relativistic Atomic Core Electron Densities for Use in QTAIM Analyses of ECP-Based Wave Functions Keith TA, Frisch MJ
12895 - 12904	Topological Analysis of Hydrogen Bonds and Weak Interactions in Protein Helices via Transferred Experimental Charge Density Parameters Liebschner D, Jelsch C, Espinosa E, Lecomte C, Chabriere E, Guillot B
12905 - 12918	Exploration of the Topology of Chemical Spaces with Network Measures Krein MP, Sukumar N
12919 - 12923	Local Virial and Tensor Theorems Cohen L
12924 - 12932	Valence Shell Charge Concentration (VSCC) Evolution: A Tool to Investigate the Transformations within a VSCC Throughout a Chemical Reaction Cortes-Guzman F, Gomez RM, Rocha-Rinza T, Sanchez-Obregon MA, Guevara-Vela JM
12933 - 12940	Role of Long-Range Intermolecular Forces in the Formation of Inorganic Nanoparticle Clusters Gibbs GV, Crawford TD, Wallace AF, Cox DF, Parrish RM, Hohenstein EG, Sherrill CD
12941 - 12952	Charge Density Analysis of 2-Methyl-4-nitro-1-phenyl-1H-imidazole-5-carbonitrile: An Experimental and Theoretical Study of C N center dot center dot center dot C N Interactions Paul A, Kubicki M, Kubas A, Jelsch C, Fink K, Lecomte C
12953 - 12961	Topological Partition of the Elastic Constants of Crystals Otero-de-la-Roza A, Luana V
12962 - 12972	Intermolecular Interactions and Electrostatic Properties of the beta-Hydroquinone Apohost: Implications for Supramolecular Chemistry Clausen HF, Chen YS, Jayatilaka D, Overgaard J, Koutsantonis GA, Spackman MA, Iversen BB
12973 - 12982	Intramolecular Hypervalent Interaction in the Conjugate Five-Membered Rings Milov AA, Minyaev RM, Minkin VI
12983 - 12990	Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions Contreras-Garcia J, Yang WT, Johnson ER
12991 - 12997	Molecular Model with Quantum Mechanical Bonding Information Bohorquez HJ, Boyd RJ, Matta CF
12998 - 13000	Second-Order Moller-Plesset Calculations of Total Ground-State Energies of Tetrahedral and Octahedral Molecules at Equilibrium, Confronted with Some Model-Dependent Scaling Properties Krishtal A, Van Alsenoy C, March NH
13001 - 13006	Quantum Theory of Atoms in Molecules: Results for the SR-ZORA Hamiltonian Anderson JSM, Ayers PW
13007 - 13015	Ab Initio Investigation of the Hydration of the Tetrahedral Perchlorate, Perbromate, Selenate, Arsenate, and Vanadate Anions Pye CC, Walker VEJ
13016 - 13023	Characterization of Bonding in Cesium Uranyl Chloride: Topological Analysis of the Experimental Charge Density Zhurov VV, Zhurova EA, Stash AI, Pinkerton AA
13024 - 13035	Relativistic-Consistent Electron Densities of the Coinage Metal Clusters M-2, M-4, M-4(2-), and M4Na2 (M = Cu, Ag, Au): A QTAIM Study Sadjadi S, Matta CF, Lemke KH, Hamilton IP
13036 - 13044	Quantum Molecular Dynamics of the Topological Properties of the Electron Density: Charge Transfer in H-3(+) and LiF Chavez-Calvillo R, Hernandez-Trujillo J
13045 - 13049	Li Ion Diffusion Mechanisms in LiFePO4: An ab Initio Molecular Dynamics Study Yang JJ, Tse JS
13050 - 13060	The alpha-Amino Group of the Threonine Substrate as The General Base During tRNA Aminoacylation: A New Version of Substrate-Assisted Catalysis Predicted by Hybrid DFT Huang WJ, Bushnell EAC, Francklyn CS, Gauld JW
13061 - 13071	Experimental and Theoretical Charge Density Studies at Subatomic Resolution Fischer A, Tiana D, Scherer W, Batke K, Eickerling G, Svendsen H, Bindzus N, Iversen BB
13072 - 13079	AIM and NPA Studies of the Role of Polarization in Electronic Structures Streitwieser A, Wan IC
13080 - 13087	Formation of Self-Assembled Chains of Tetrathiafulvalene on a Cu(100) Surface Wang Y, Urban C, Rodriguez-Fernandez J, Gallego JM, Otero R, Martin N, Miranda R, Alcami M, Martin F
13088 - 13095	Electronic Interpretation of Conformational Preferences in Benzyl Derivatives and Related Compounds Vila A, Bugarin MG, Mosquera RA
13096 - 13103	Partitioning of Higher Multipole Polarizabilities: Numerical Evaluation of Transferability Geldof D, Krishtal A, Geerlings P, Van Alsenoy C
13104 - 13113	Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures Feixas F, Matito E, Poater J, Sola M
13114 - 13123	Cation-Anion Hydrogen Bonds: A New Class of Hydrogen Bonds That Extends Their Strength beyond the Covalent Limit. A Theoretical Characterization D'Oria E, Novoa JJ
13124 - 13132	Simultaneous Interactions of Anions and Cations with Cyclohexane and Adamantane: Aliphatic Cyclic Hydrocarbons as Charge Insulators Trujillo C, Sanchez-Sanz G, Alkorta I, Elguero J
13133 - 13138	QTAIM Analysis of the HF, HCl, HBr, and HOH Elimination Reactions of Halohydrocarbons and Halohydroalcohols Parworth CL, Tucker MK, Holmes BE, Heard GL
13139 - 13148	Maximum Probability Domains in Crystals: The Rock-Salt Structure Causa M, Savin A
13149 - 13157	QTAIM Investigation of the Electronic Structure and Large Raman Scattering Intensity of Bicyclo-[1.1.1]-pentane Dawes R, Dwyer JR, Qu WX, Gough KM
13158 - 13168	Femtosecond Dynamics of the Ring Closing Process of Diarylethene: A Case Study of Electrocyclic Reactions in Photochromic Single Crystals Jean-Ruel H, Cooney RR, Gao M, Lu C, Kochman MA, Morrison CA, Miller RJD
13169 - 13179	Fully Analytical Integration Over the 3D Volume Bounded by the beta Sphere in Topological Atoms Popelier PLA
13180 - 13190	Conformational Analysis of 18-Azacrown-6 and Its Bonding with Late First Transition Series Divalent Metals: Insight from DFT Combined with NPA and QTAIM Analyses Varadwaj PR, Varadwaj A, Peslherbe GH, Marques HM
13191 - 13200	The "Anthracene Problem": Closed-Form Conjugated-Circuit Models of Ring Currents in Linear Polyacenes Fowler PW, Myrvold W
13201 - 13209	Can a Dipole-Bound Electron Form a Pseudo-Atom? An Atoms-In-Molecules Study of the Hydrated Electron Timerghazin QK, Rizvi I, Peslherbe GH