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- Bureau, C; Doneux, C; Charlier, J; Anthoine, JL; Chong, DP

Ring hydrolysis in the electro-oxidation of pyrrolidone analogues*JOURNAL OF ELECTROANALYTICAL CHEMISTRY*

- Stixrude, L

First principles theory of mantle and core phases*MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES*

- Dohmen, R; Pichlmeier, J; Petersen, M; Wagner, F; Scheffler, M

Parallel FP-LAPW for distributed-memory machines*COMPUTING IN SCIENCE & ENGINEERING*

- Hernandez, NC; Sanz, JF

Molecular dynamics simulations of Pd deposition on the alpha-Al2O3 (0001) surface*JOURNAL OF PHYSICAL CHEMISTRY B*

- de Leeuw, NH

Density functional theory calculations of hydrogen-containing defects in forsterite, periclase, and alpha-quartz*JOURNAL OF PHYSICAL CHEMISTRY B*

- Ge, Q; Desai, S; Neurock, M; Kourtakis, K

CO adsorption on Pt-Ru surface alloys and on the surface of Pt-Ru bulk alloy*JOURNAL OF PHYSICAL CHEMISTRY B*

- Watson, GW; Wells, RPK; Willock, DJ; Hutchings, GJ

A comparison of the adsorption and diffusion of hydrogen on the {111} surfaces of Ni, Pd, and Pt from density functional theory calculations*JOURNAL OF PHYSICAL CHEMISTRY B*

- Steckel, JA; Phung, T; Jordan, KD; Nachtigall, P

Concerted use of slab and cluster models in an ab initio study of hydrogendesorption from the Si(100) surface*JOURNAL OF PHYSICAL CHEMISTRY B*

- Tsuzuki, S; Houjou, H; Nagawa, Y; Hiratani, K

Effects of CH-O and CH-pi interactions on the conformational preference ofa crownophane core unit*JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2*

- Sokalski, WA; Kedzierski, P; Grembecka, J

Ab initio study of the physical nature of interactions between enzyme active site fragments in vacuo*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Beckers, H; Burger, H; Paplewski, P; Bogey, M; Demaison, J; Drean, P; Walters, A; Breidung, J; Thiel, W

Millimeter-wave spectroscopy, high resolution infrared spectrum, ab initiocalculations, and molecular geometry of FPO*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Elliott, SD; Bates, SP

Energetically accessible reconstructions along interstitial rows on the rutile (110) surface*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Fleischer, H

Molecular "floppyness" and the Lewis acidity of silanes: A density functional theory study*EUROPEAN JOURNAL OF INORGANIC CHEMISTRY*

- Kristyan, S; Ruzsinszky, A; Csonka, GI

Accurate thermochemistry from corrected Hartree-Fock results: rapid estimation of nearly experimental quality total energy using the small 6-31G(d) basis set*THEORETICAL CHEMISTRY ACCOUNTS*

- Benassi, R

A proposed modification of CBS-4M model chemistry for application to molecules of increasing molecular size*THEORETICAL CHEMISTRY ACCOUNTS*

- Masamura, M

The effect of basis set superposition error on the convergence of interaction energies*THEORETICAL CHEMISTRY ACCOUNTS*

- Ricca, A; Bauschlicher, CW

A correlation-consistent basis set for Fe*THEORETICAL CHEMISTRY ACCOUNTS*

- Halls, MD; Velkovski, J; Schlegel, HB

Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP,B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set*THEORETICAL CHEMISTRY ACCOUNTS*

- Muller, T; Dallos, M; Lischka, H; Dubrovay, Z; Szalay, PG

A systematic theoretical investigation of the valence excited states of the diatomic molecules B-2, C-2, N-2 and O-2*THEORETICAL CHEMISTRY ACCOUNTS*

- Faegri, K

Relativistic Gaussian basis sets for the elements K-Uuo*THEORETICAL CHEMISTRY ACCOUNTS*

- Morgon, NH; Riveros, JM

Electron affinity of XnGe(OMe)(3-n) radicals (X = H, F; n=0-2) and the Ge-H bond dissociation energy*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- Benco, L; Demuth, T; Hafner, J; Hutschka, F

Ab initio molecular dynamics simulation of hydration and ion-exchange processes in low Al-zeolites*MICROPOROUS AND MESOPOROUS MATERIALS*

- Martin, JML

A fully ab initio potential curve of near-spectroscopic quality for OH- ion: importance of connected quadruple excitations and scalar relativistic effects*SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY*

- Senosiain, JP; Han, JH; Musgrave, CB; Golden, DM

Use of quantum methods for a consistent approach to combustion modelling: Hydrocarbon bond dissociation energies*FARADAY DISCUSSIONS*

- Wolverton, C

Crystal structure and stability of complex precipitate phases in Al-Cu-Mg-(Si) and Al-Zn-Mg alloys*ACTA MATERIALIA*

- Frapper, G

Polysulfite, a hypothetical allotrope of sulfur dioxide? A molecular and periodic quantum investigation of covalent oligomeric and one-dimensional XO2-based compounds (X = S, Se)*NEW JOURNAL OF CHEMISTRY*

- Lamsabhi, AM; Bouab, W; Esseffar, M; Alcami, M; Yanez, M; Abboud, JLM

Basicity of some carbonyl compounds towards iodine monochloride: experimental and theoretical study*NEW JOURNAL OF CHEMISTRY*

- Allard, P; Hard, T

A complete hermitian operator basis set for any spin quantum number*JOURNAL OF MAGNETIC RESONANCE*

- Parthiban, S; de Oliveira, G; Martin, JML

Benchmark ab initio energy profiles for the gas-phase S(N)2 reactions Y-+CH3X -> CH3Y+X- (X,Y = F,Cl,Br). Validation of hybrid DFT methods*JOURNAL OF PHYSICAL CHEMISTRY A*

- Zhou, MF; Zhang, LN; Shao, LM; Wang, WN; Fan, KN; Qin, QZ

Formation and characterization of the (eta(2)-H-2)CrO2, (eta(2)-H-2)(2)CrO2 and HCrO(OH) molecules*JOURNAL OF PHYSICAL CHEMISTRY A*

- Pokon, EK; Liptak, MD; Feldgus, S; Shields, GC

Comparison of CBS-QB3, CBS-APNO, and G3 predictions of gas phase deprotonation data*JOURNAL OF PHYSICAL CHEMISTRY A*

- Petrie, S

An improved theoretical sodium cation affinity scale?*JOURNAL OF PHYSICAL CHEMISTRY A*

- Sumathi, R; Carstensen, HH; Green, WH

Reaction rate prediction via group additivity, part 2: H-abstraction from alkenes, alkynes, alcohols, aldehydes, and acids by H atoms*JOURNAL OF PHYSICAL CHEMISTRY A*

- Wetmore, SD; Schofield, R; Smith, DM; Radom, L

A theoretical investigation of the effects of electronegative substitutionon the strength of C-H center dot center dot center dot N hydrogen bonds*JOURNAL OF PHYSICAL CHEMISTRY A*

- Cedeno, DL; Weitz, E; Berces, A

Bonding interactions in olefin (C2X4, X = H, F, Cl, Br, I, CN) iron tetracarbonyl complexes: Role of the deformation energy in bonding and reactivity*JOURNAL OF PHYSICAL CHEMISTRY A*

- Zeizinger, N; Burda, JV; Sponer, J; Kapsa, V; Leszczynski, J

A systematic ab initio study of the hydration of selected palladium square-planar complexes. A comparison with platinum analogues*JOURNAL OF PHYSICAL CHEMISTRY A*

- Kaczorowska, M; Roszak, S; Leszczynski, J

Are the properties of shells ligand dependent? An ab initio study of mixedH-3+Ar-n(H-2)(m) (n+m=6) cations*JOURNAL OF PHYSICAL CHEMISTRY A*

- Van Speybroeck, V; Borremans, Y; Van Neck, D; Waroquier, M; Wauters, S; Saeys, M; Marin, GB

Ab initio study of radical reactions: Cyclization pathways for the butylbenzene radical (II)*JOURNAL OF PHYSICAL CHEMISTRY A*

- Borisov, YA; Arcia, EE; Mielke, SL; Garrett, BC; Dunning, TH

A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions*JOURNAL OF PHYSICAL CHEMISTRY A*

- Aplincourt, P; Bureau, C; Anthoine, JL; Chong, DP

Accurate density functional calculations of core electron binding energieson hydrogen-bonded systems*JOURNAL OF PHYSICAL CHEMISTRY A*

- Deyerl, HJ; Alconcel, LS; Continetti, RE

Photodetachment imaging studies of the electron affinity of CF3*JOURNAL OF PHYSICAL CHEMISTRY A*

- Sumathi, R; Carstensen, HH; Green, WH

Reaction rate prediction via group additivity Part 1: H abstraction from alkanes by H and CH3*JOURNAL OF PHYSICAL CHEMISTRY A*

- Zhou, MF; Zhang, LN; Qin, QZ

Chromium oxide complexes with dinitrogen. Formation and characterization of the (NN)(x)CrO and (NN)(x)CrO2 (x=1,2)*JOURNAL OF PHYSICAL CHEMISTRY A*

- Jung, DW; Bozzelli, JW

Structure, torsional potentials, and thermodynamic properties Delta H degrees(f298), S degrees(298), and C-p(T) of chloro-dimethyl ethers: CH2ClOCH3,CHCl2OCH3, and CCl3OCH3. Density functional and ab initio calculations*JOURNAL OF PHYSICAL CHEMISTRY A*

- Sorescu, DC; Boatz, JA; Thompson, DL

Classical and quantum-mechanical studies of crystalline FOX-7 (1,1-diamino-2,2-dinitroethylene)*JOURNAL OF PHYSICAL CHEMISTRY A*

- Fast, PL; Schultz, NE; Truhlar, DG

Multi-coefficient correlation method: Comparison of specific-range reaction parameters to general parameters for CnHxOy compounds*JOURNAL OF PHYSICAL CHEMISTRY A*

- Kirschner, KN; Woods, RJ

Quantum mechanical study of the nonbonded forces in water-methanol complexes*JOURNAL OF PHYSICAL CHEMISTRY A*

- Moreno, M; Douhal, A; Lluch, JM; Castano, O; Frutos, LM

Ab initio based exploration of the potential energy surface for the doubleproton transfer in the first excited singlet electronic state of the 7-azaindole dimer*JOURNAL OF PHYSICAL CHEMISTRY A*

- Lynch, BJ; Truhlar, DG

How well can hybrid density functional methods predict transition state geometries and barrier heights?*JOURNAL OF PHYSICAL CHEMISTRY A*

- Ensing, B; Meijer, EJ; Blochl, PE; Baerends, EJ

Solvation effects on the S(N)2 reaction between CH3Cl and Cl- in water*JOURNAL OF PHYSICAL CHEMISTRY A*

- Exner, K; Schleyer, PV

Theoretical bond energies: A critical evaluation*JOURNAL OF PHYSICAL CHEMISTRY A*

- Bagnier, S; Blottiau, P; Clerouin, J

Local-spin-density-approximation molecular-dynamics simulations of dense deuterium - art. no. 015301*PHYSICAL REVIEW E*

- Carpy, AJM; Marchand-Geneste, N; Ouhabi, J

An ab initio investigation of 2-amino-2-imidazoline: A key moiety in chemical and biochemical processes*SAR AND QSAR IN ENVIRONMENTAL RESEARCH*

- Fang, CM; Orhan, E; de Wijs, GA; Hintzen, HT; de Groot, RA; Marchand, R; Saillard, JY; de With, G

The electronic structure of tantalum (oxy)nitrides TaON and Ta3N5*JOURNAL OF MATERIALS CHEMISTRY*

- Kunc, K; Loa, I; Syassen, K; Kremer, RK; Ahn, K

MgB2 under pressure: phonon calculations, Raman spectroscopy, and optical reflectance*JOURNAL OF PHYSICS-CONDENSED MATTER*

- Bechstedt, F; Fissel, A; Furthmuller, J; Grossner, U; Zywietz, A

Native defects and complexes in SiC*JOURNAL OF PHYSICS-CONDENSED MATTER*

- Chang, CM; Wei, CM; Hafner, J

Self-diffusion of adatoms on Ni(100) surfaces*JOURNAL OF PHYSICS-CONDENSED MATTER*

- Maroulis, G

Static electric polarizability and hyperpolarizability of BCl(X-1 Sigma(+))*JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS*

- Alippi, P; Colombo, L; Ruggerone, P

Energetics and diffusivity of atomic boron in silicon by density-functional-based tight-binding simulations*COMPUTATIONAL MATERIALS SCIENCE*

- Mattesini, M; Matar, SF

First-principles characterisation of new ternary heterodiamond BC2N phases*COMPUTATIONAL MATERIALS SCIENCE*

- Lazewski, J; Parlinski, K

Dynamical properties of pnictide ZnSnP2 from ab initio calculations*JOURNAL OF ALLOYS AND COMPOUNDS*

- Colinet, C; Pasturel, A

Phase stability and electronic structure in ZrAl3 compound*JOURNAL OF ALLOYS AND COMPOUNDS*

- Kress, JD; Mazevet, S; Collins, LA

Simulations of molecular fluids under extreme conditions*CONTRIBUTIONS TO PLASMA PHYSICS*

- Yu, ZH; Peng, XQ; Guo, YS; Xuan, ZQ

A procedure for constructing a highly localized and symmetrical bond orbital basis set*ACTA CHIMICA SINICA*

- Politzer, P; Murray, JS

Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials*FLUID PHASE EQUILIBRIA*

- Dixon, DA; Matsuzawa, NN; Ishitani, A; Uda, T

Time-dependent density functional theory calculations of photoabsorption of fluorinated cyclic molecules in the vacuum ultraviolet region*PHYSICA STATUS SOLIDI B-BASIC RESEARCH*

- Weissker, HC; Furthmuller, J; Bechstedt, F

First-principles calculation of optical properties: Application to embedded Ge and Si dots*PHYSICA STATUS SOLIDI B-BASIC RESEARCH*

- Tse, JS; Li, Z; Uehara, K

Phonon band structures and resonant scattering in Na8Si46 and Cs8Sn44 clathrates*EUROPHYSICS LETTERS*

- Volland, MAO; Kudis, S; Helmchen, G; Hyla-Kryspin, I; Rominger, F; Gleiter, R

Structure and bonding properties of the complex (eta(5)-diphenylfulvene)Mn(CO)(3)(+)*ORGANOMETALLICS*

- Paizs, B; Salvador, P; Csaszar, AG; Duran, M; Suhai, S

Intermolecular bond lengths: Extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Kristyan, S; Csonka, GI

Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Klopper, W; Samson, CCM; Tarczay, G; Csaszar, AG

Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Cieplak, P; Caldwell, J; Kollman, P

Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: Aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases*JOURNAL OF COMPUTATIONAL CHEMISTRY*

P. Cieplak*et al.*, "Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: Aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases",*J COMPUT CH*, 22(10), 2001, pp. 1048-1057 - French, AD; Kelterer, AM; Johnson, GP; Dowd, MK; Cramer, CJ

HF/6-31G*energy surfaces for disaccharide analogs*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Muta, H; Sin, T; Yamanaka, A; Kawauchi, S; Satoh, M

Ion-specificity for hydrogen-bonding hydration of polymer: an approach by ab initio molecular orbital calculations II*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Politzer, P; Murray, JS; Serninario, JM; Lane, P; Grice, ME; Concha, MC

Computational characterization of energetic materials*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Ishikawa, Y; Vilkas, MJ

Relativistic quantum mechanics of many-electron systems*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Benassi, R; Taddei, F

Ground-state molecular stabilization of substituted ethylenes. A theoretical mo ab-initio thermochemical study*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Guo, JZ; Goodings, JM

A density functional study of the structures and ionization energies of some scandium compounds with hydrogen and oxygen*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Famulari, A; Moroni, F; Raimondi, M; Thorsteinsson, T

The structure of lithium and potassium cations coordinated by ammonia molecules in the gas phase as revealed by ab initio SCF-MI calculations*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Glossman-Mitnik, D; Marquez-Lucero, A

Influence of the basis set and correlation method on the calculation of molecular structures: thiadiazoles revisited*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Li, XZ

Benchmark study of potential energies and vibrational levels using the reduced multireference coupled cluster method. The HF molecule*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Wilson, S

On the use of many-body perturbation theory and quantumelectrodynamics in molecular electronic structure theory*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jalbout, AF; Jalbout, FN; Alkahby, HY

Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation ofthe two isomers of HClO4*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Le Guennec, M; Evain, K; Illien, B

Calculation of static mean polarisability and polarisability anisotropy. Statistical comparison with the results of gases and influence of the geometrical parameters*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Sekusak, S; Frenking, G

Stepwise hydrogenation of N-2 - a large-scale investigation of the performance and basis set convergence of DFT and conventional ab initio methods*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Highlevel ab initio and hybrid density functional theory study of the energy profile for the (CO)-C-1+(CO+)-C-2 reaction*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Trevas, JMD; Custodio, R

On the improvement of compact basis sets by approximated integral transforms*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Pinheiro, JC; Trsic, M; da Silva, ABF

Contracted Gaussian bases for the first-row atoms applied to neutral and charged diatomic molecules*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Mitnik, DG; Lucero, AM

Hartree-Fock (HF) and local and nonlocal density functional (DFT) calculations of the molecular structure of isomeric thiadiazolidines*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Malli, GL

Relativistic all-electron Dirac-Fock calculations on RnF6 and its ions*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Sordo, JA

On the use of the Boys-Bernardi function counterpoise procedure to correctbarrier heights for basis set superposition error*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Structures and properties of nitrogen derivatives of tetrahedrane*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Wixom, RR; Stringfellow, GB; Modine, NA

Theory of Sb-induced triple-period ordering in GaInP - art. no. 201322*PHYSICAL REVIEW B*

- Colinet, C; Pasturel, A

Phase stability and electronic structure of the HfAl3 compound - art. no. 205102*PHYSICAL REVIEW B*

- Van der Ven, A; Ceder, G; Asta, M; Tepesch, PD

First-principles theory of ionic diffusion with nondilute carriers - art. no. 184307*PHYSICAL REVIEW B*

- Eichler, A

Tetragonal Y-doped zirconia: Structure and ion conductivity - art. no. 174103*PHYSICAL REVIEW B*

- Gall, D; Stoehr, M; Greene, JE

Vibrational modes in epitaxial Ti1-xScxN(001) layers: An ab initio calculation and Raman spectroscopy study - art. no. 174302*PHYSICAL REVIEW B*

- Myles, CW; Dong, JJ; Sankey, OF

Structural and electronic properties of tin clathrate materials - art. no.165202*PHYSICAL REVIEW B*

- Grossner, U; Furthmuller, J; Bechstedt, F

Stability, reconstruction, and surface electronic states of group-III atoms on SiC(111) - art. no. 165308*PHYSICAL REVIEW B*

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Documento generato il 01/06/20 alle ore 11:19:24