-
2
-
-
0035984036
-
Hydrogen bridges in crystal engineering: Interactions without borders
-
G.R. Desiraju Hydrogen bridges in crystal engineering: interactions without borders Accounts of Chemical Research 35 2002 565
-
(2002)
Accounts of Chemical Research
, vol.35
, pp. 565
-
-
Desiraju, G.R.1
-
3
-
-
79960944490
-
Union is strength: How weak hydrogen bonds become stronger
-
S. Melandri Union is strength: how weak hydrogen bonds become stronger Physical Chemistry Chemical Physics 13 2011 13901
-
(2011)
Physical Chemistry Chemical Physics
, vol.13
, pp. 13901
-
-
Melandri, S.1
-
4
-
-
79960935413
-
The CH/π hydrogen bond in chemistry. Conformation, supramolecules, optical resolution and interactions involving carbohydrates
-
M. Nishio The CH/π hydrogen bond in chemistry. Conformation, supramolecules, optical resolution and interactions involving carbohydrates Physical Chemistry Chemical Physics 13 2011 13873
-
(2011)
Physical Chemistry Chemical Physics
, vol.13
, pp. 13873
-
-
Nishio, M.1
-
5
-
-
70349786321
-
Evidence for CCl/CBrâ̄π interactions as an important contribution to protein-ligand binding affinity
-
H. Matter, M. Nazaré, S. Güssregen, D.W. Will, H. Schreuder, A. Bauer, M. Urmann, K. Ritter, M. Wagner, and V. Wehner Evidence for CCl/CBrâ̄π interactions as an important contribution to protein-ligand binding affinity Angewandte Chemie International Edition 48 2009 2911
-
(2009)
Angewandte Chemie International Edition
, vol.48
, pp. 2911
-
-
Matter, H.1
Nazaré, M.2
Güssregen, S.3
Will, D.W.4
Schreuder, H.5
Bauer, A.6
Urmann, M.7
Ritter, K.8
Wagner, M.9
Wehner, V.10
-
6
-
-
77954593406
-
Halogen bonding: An electrostatically-driven highly directional noncovalent interaction
-
P. Politzer, J.S. Murray, and T. Clark Halogen bonding: an electrostatically-driven highly directional noncovalent interaction Physical Chemistry Chemical Physics 12 2010 7748
-
(2010)
Physical Chemistry Chemical Physics
, vol.12
, pp. 7748
-
-
Politzer, P.1
Murray, J.S.2
Clark, T.3
-
7
-
-
28544453067
-
An alternative view of enzyme catalysis
-
F.M. Menger An alternative view of enzyme catalysis Pure and Applied Chemistry 77 2005 1873
-
(2005)
Pure and Applied Chemistry
, vol.77
, pp. 1873
-
-
Menger, F.M.1
-
9
-
-
33847207462
-
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
-
S. Grimme, J. Antony, T. Schwabe, and C. Mück-Lichtenfeld Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules Organic & Biomolecular Chemistry 5 2007 741
-
(2007)
Organic & Biomolecular Chemistry
, vol.5
, pp. 741
-
-
Grimme, S.1
Antony, J.2
Schwabe, T.3
Mück-Lichtenfeld, C.4
-
10
-
-
77951680464
-
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
-
S. Grimme, J. Antony, S. Ehrlich, and H. Krieg A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Journal of Chemical Physics 132 2010 154104
-
(2010)
Journal of Chemical Physics
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
11
-
-
79952079266
-
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
-
L.A. Burns, Á. Vázquez-Mayagoitia, B.G. Sumpter, and C.D. Sherrill Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals Journal of Chemical Physics 134 2011 084107
-
(2011)
Journal of Chemical Physics
, vol.134
, pp. 084107
-
-
Burns, L.A.1
Vázquez-Mayagoitia, Á.2
Sumpter, B.G.3
Sherrill, C.D.4
-
12
-
-
79960954694
-
Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds
-
W. Hujo, and S. Grimme Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds Physical Chemistry Chemical Physics 13 2011 13942
-
(2011)
Physical Chemistry Chemical Physics
, vol.13
, pp. 13942
-
-
Hujo, W.1
Grimme, S.2
-
13
-
-
84866983386
-
Perspective advances and challenges in treating van der Waals dispersion forces in density functional theory
-
J. Klimeš, and A. Michaelides Perspective advances and challenges in treating van der Waals dispersion forces in density functional theory Journal of Chemical Physics 137 2012 120901
-
(2012)
Journal of Chemical Physics
, vol.137
, pp. 120901
-
-
Klimeš, J.1
Michaelides, A.2
-
15
-
-
79954451498
-
Cation-cation attraction: When London dispersion attraction wins over coulomb repulsion
-
S. Grimme, and J.-P. Djukic Cation-cation attraction: when London dispersion attraction wins over coulomb repulsion Inorganic Chemistry 50 2011 2619
-
(2011)
Inorganic Chemistry
, vol.50
, pp. 2619
-
-
Grimme, S.1
Djukic, J.-P.2
-
16
-
-
84876268668
-
Dispersion-corrected density functional theory for aromatic interactions in complex systems
-
10.1021/ar3000844 (Article ASAP)
-
S. Ehrlich, J. Moellmann, and S. Grimme Dispersion-corrected density functional theory for aromatic interactions in complex systems Accounts of Chemical Research 2012 10.1021/ar3000844 (Article ASAP)
-
(2012)
Accounts of Chemical Research
-
-
Ehrlich, S.1
Moellmann, J.2
Grimme, S.3
-
17
-
-
84869079835
-
First-principles computational electrochemistry: Achievements and challenges
-
F. Calle-Vallejo, and M.T.M. Koper First-principles computational electrochemistry: achievements and challenges Electrochimica Acta 84 2012 3
-
(2012)
Electrochimica Acta
, vol.84
, pp. 3
-
-
Calle-Vallejo, F.1
Koper, M.T.M.2
-
18
-
-
0042856754
-
Successive removal of chloride ions from organic polychloride pollutants. Mechanisms of reductive electrochemical elimination in aliphatic gem-polychlorides, α,β-polychloroalkenes, and α,β- polychloroalkanes in mildly protic medium
-
C. Costentin, M. Robert, and J.-M. Savéant Successive removal of chloride ions from organic polychloride pollutants. Mechanisms of reductive electrochemical elimination in aliphatic gem-polychlorides, α,β- polychloroalkenes, and α,β-polychloroalkanes in mildly protic medium Journal of the American Chemical Society 125 2003 10729
-
(2003)
Journal of the American Chemical Society
, vol.125
, pp. 10729
-
-
Costentin, C.1
Robert, M.2
Savéant, J.-M.3
-
19
-
-
64149090874
-
Aliphatic CHâ̄ anion hydrogen bonds: Weak contacts or strong interactions?
-
L. Pedzisa, and B.P. Hay Aliphatic CHâ̄ anion hydrogen bonds: weak contacts or strong interactions? Journal of Organic Chemistry 74 2009 2554
-
(2009)
Journal of Organic Chemistry
, vol.74
, pp. 2554
-
-
Pedzisa, L.1
Hay, B.P.2
-
22
-
-
56249133289
-
Electrocatalytic activity of bisalkoxide molybdenum nitrosyl complexes in the reduction of chloroform
-
A.J. Włodarczyk, P.P. Romańczyk, T. Lubera, and S.S. Kurek Electrocatalytic activity of bisalkoxide molybdenum nitrosyl complexes in the reduction of chloroform Electrochemistry Communications 10 2008 1856
-
(2008)
Electrochemistry Communications
, vol.10
, pp. 1856
-
-
Włodarczyk, A.J.1
Romańczyk, P.P.2
Lubera, T.3
Kurek, S.S.4
-
23
-
-
68849118216
-
Molybdenum doubly bridged and chelate nitrosyl complexes incorporating saturated n-alkanediolate ligands
-
A.J. Włodarczyk, and P.P. Romańczyk Molybdenum doubly bridged and chelate nitrosyl complexes incorporating saturated n-alkanediolate ligands Inorganica Chimica Acta 362 2009 4635
-
(2009)
Inorganica Chimica Acta
, vol.362
, pp. 4635
-
-
Włodarczyk, A.J.1
Romańczyk, P.P.2
-
24
-
-
84886917067
-
Autocatalytic cathodic dehalogenation triggered by dissociative electron transfer through C-Hâ̄O hydrogen bond
-
P.P. Romańczyk, M. Radoń, K. Noga, and S.S. Kurek Autocatalytic cathodic dehalogenation triggered by dissociative electron transfer through C-Hâ̄O hydrogen bond Physical Chemistry Chemical Physics 15 2013 17522
-
(2013)
Physical Chemistry Chemical Physics
, vol.15
, pp. 17522
-
-
Romańczyk, P.P.1
Radoń, M.2
Noga, K.3
Kurek, S.S.4
-
25
-
-
11944274980
-
Outer-sphere and inner-sphere processes in reductive elimination. Direct and indirect electrochemical reduction of vicinal dibromoalkanes
-
D. Lexa, J.-M. Savéant, H.J. Schäfer, K.-B. Su, B. Vering, and D. Li Wang Outer-sphere and inner-sphere processes in reductive elimination. Direct and indirect electrochemical reduction of vicinal dibromoalkanes Journal of the American Chemical Society 112 1990 6162
-
(1990)
Journal of the American Chemical Society
, vol.112
, pp. 6162
-
-
Lexa, D.1
Savéant, J.-M.2
Schäfer, H.J.3
Su, K.-B.4
Vering, B.5
Li Wang, D.6
-
26
-
-
33845281514
-
Chemical vs redox catalysis of electrochemical reactions. Reduction of trans-1,2-dibromocyclohexane by electrogenerated aromatic anion radicals and low oxidation state metalloporphyrins
-
D. Lexa, J.-M. Savéant, K.-B. Su, and D. Li Wang Chemical vs. redox catalysis of electrochemical reactions. Reduction of trans-1,2- dibromocyclohexane by electrogenerated aromatic anion radicals and low oxidation state metalloporphyrins Journal of the American Chemical Society 109 1987 6464
-
(1987)
Journal of the American Chemical Society
, vol.109
, pp. 6464
-
-
Lexa, D.1
Savéant, J.-M.2
Su, K.-B.3
Li Wang, D.4
-
27
-
-
84874386246
-
Conditions of anaerobic biodegradation of common brominated flame retardants based on model electrochemical studies of hexabromocyclododecane (HBCD)
-
L. Baron, A. Kozłowska, and S.S. Kurek Conditions of anaerobic biodegradation of common brominated flame retardants based on model electrochemical studies of hexabromocyclododecane (HBCD) Chemik 65 2011 1007
-
(2011)
Chemik
, vol.65
, pp. 1007
-
-
Baron, L.1
Kozłowska, A.2
Kurek, S.S.3
-
28
-
-
37049107475
-
Nitrosyl complexes of molybdenum and tungsten. Part 16: Symmetrical and unsymmetrical bis-alkoxo- and mixed alkoxo-amido-complexes of tris(3,5-dimethylpyrazolyl) boratomolybdenum, related tungsten species, and the structure of bis(ethoxo)-, bis(isopropoxo)-, and ethoxo(isopropoxo)- nitrosyl[tris(3,5-dimethylpyrazolyl)borato]-molybdenum
-
J.A. McCleverty, A.E. Rae, I. Wołochowicz, N.A. Bailey, and J.M.A. Smith Nitrosyl complexes of molybdenum and tungsten. Part 16: Symmetrical and unsymmetrical bis-alkoxo- and mixed alkoxo-amido-complexes of tris(3,5-dimethylpyrazolyl) boratomolybdenum, related tungsten species, and the structure of bis(ethoxo)-, bis(isopropoxo)-, and ethoxo(isopropoxo)- nitrosyl[tris(3,5-dimethylpyrazolyl)borato]-molybdenum Journal of the Chemical Society, Dalton Transactions 1982 951
-
(1982)
Journal of the Chemical Society, Dalton Transactions
, pp. 951
-
-
McCleverty, J.A.1
Rae, A.E.2
Wołochowicz, I.3
Bailey, N.A.4
Smith, J.M.A.5
-
30
-
-
3242891980
-
(E)-cycloalkenes and (E,E)-cycloalkadienes by ring closing diyne- or enyne-yne metathesis/semi-reduction
-
F. Lacombe, K. Radkowski, G. Seidel, and A. Fürstner (E)-cycloalkenes and (E,E)-cycloalkadienes by ring closing diyne- or enyne-yne metathesis/semi-reduction Tetrahedron 60 2004 7315
-
(2004)
Tetrahedron
, vol.60
, pp. 7315
-
-
Lacombe, F.1
Radkowski, K.2
Seidel, G.3
Fürstner, A.4
-
31
-
-
79952919582
-
Efficient iridium-catalyzed decarbonylation reaction of aliphatic carboxylic acids leading to internal or terminal alkenes
-
(Supporting Information)
-
S. Maetani, T. Fukuyama, N. Suzuki, D. Ishihara, and I. Ryu Efficient iridium-catalyzed decarbonylation reaction of aliphatic carboxylic acids leading to internal or terminal alkenes Organometallics 30 2011 1389 (Supporting Information)
-
(2011)
Organometallics
, vol.30
, pp. 1389
-
-
Maetani, S.1
Fukuyama, T.2
Suzuki, N.3
Ishihara, D.4
Ryu, I.5
-
32
-
-
24644511583
-
Structure elucidation of hexabromocyclododecanes - A class of compounds with a complex stereochemistry
-
N.V. Heeb, W.B. Schweizer, M. Kohler, and A.C. Gerecke Structure elucidation of hexabromocyclododecanes - a class of compounds with a complex stereochemistry Chemosphere 61 2005 65
-
(2005)
Chemosphere
, vol.61
, pp. 65
-
-
Heeb, N.V.1
Schweizer, W.B.2
Kohler, M.3
Gerecke, A.C.4
-
33
-
-
54049140843
-
Regio- and stereoselective isomerisation of hexabromocyclododecanes. Kinetics and mechanism of γ- To α-HBCD isomerisation
-
N.V. Heeb, W.B. Schweizer, P. Mattrel, R. Haag, A.C. Gerecke, P. Schmid, M. Zennegg, and H. Vonmont Regio- and stereoselective isomerisation of hexabromocyclododecanes. Kinetics and mechanism of γ- to α-HBCD isomerisation Chemosphere 73 2008 1201
-
(2008)
Chemosphere
, vol.73
, pp. 1201
-
-
Heeb, N.V.1
Schweizer, W.B.2
Mattrel, P.3
Haag, R.4
Gerecke, A.C.5
Schmid, P.6
Zennegg, M.7
Vonmont, H.8
-
34
-
-
84888352981
-
-
TURBOMOLE V6.3 2011, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007, available from.
-
TURBOMOLE V6.3 2011, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007, available from: http://www.turbomole.com.
-
-
-
-
35
-
-
84857693417
-
InSilicoLab - Managing complexity of chemistry computations
-
M. Bubak, T. Szepieniec, K. Wiatr, Springer Berlin
-
J. Kocot, T. Szepieniec, D. Harȩżlak, K. Noga, and M. Sterzel: InSilicoLab - managing complexity of chemistry computations M. Bubak, T. Szepieniec, K. Wiatr, Building a National Distributed e-Infrastructure - PL-Grid. Scientific and Technical Achievements 2012 Springer Berlin 265
-
(2012)
Building A National Distributed E-Infrastructure - PL-Grid. Scientific and Technical Achievements
, pp. 265
-
-
Kocot, J.1
Szepieniec, T.2
Harȩzlak, D.3
Noga, K.4
Sterzel, M.5
-
36
-
-
0000189651
-
Density-functional thermochemistry. III: The role of exact exchange
-
A.D. Becke Density-functional thermochemistry. III: The role of exact exchange Journal of Chemical Physics 98 1993 5648
-
(1993)
Journal of Chemical Physics
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
37
-
-
33751157732
-
Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
-
P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields Journal of Physical Chemistry 98 1994 11623
-
(1994)
Journal of Physical Chemistry
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
38
-
-
77956202277
-
Torsionally controlled electronic coupling in mixed-valence oxodimolybdenum nitrosyl scorpionates - A DFT study
-
P.P. Romańczyk, K. Noga, A.J. Włodarczyk, W. Nitek, and E. Broclawik Torsionally controlled electronic coupling in mixed-valence oxodimolybdenum nitrosyl scorpionates - a DFT study Inorganic Chemistry 49 2010 7676
-
(2010)
Inorganic Chemistry
, vol.49
, pp. 7676
-
-
Romańczyk, P.P.1
Noga, K.2
Włodarczyk, A.J.3
Nitek, W.4
Broclawik, E.5
-
39
-
-
84961980743
-
COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
-
A. Klamt, and G. Schüürmann COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient Journal of the Chemical Society, Perkin Transactions 2 1993 799
-
(1993)
Journal of the Chemical Society, Perkin Transactions
, vol.2
, pp. 799
-
-
Klamt, A.1
Schüürmann, G.2
-
41
-
-
26244461462
-
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
-
F. Weigend, and R. Ahlrichs Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy Physical Chemistry Chemical Physics 7 2005 3297
-
(2005)
Physical Chemistry Chemical Physics
, vol.7
, pp. 3297
-
-
Weigend, F.1
Ahlrichs, R.2
-
42
-
-
11744322674
-
Energy-adjusted ab initio pseudopotentials for the second and third row transition elements
-
D. Andrae, U. Häußermann, M. Dolg, H. Stoll, and H. Preuß Energy-adjusted ab initio pseudopotentials for the second and third row transition elements Theoretica Chimica Acta 77 1990 123
-
(1990)
Theoretica Chimica Acta
, vol.77
, pp. 123
-
-
Andrae, D.1
Häußermann, U.2
Dolg, M.3
Stoll, H.4
Preuß, H.5
-
43
-
-
84890021933
-
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
-
S.F. Boys, and F. Bernardi The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Molecular Physics 19 1970 553
-
(1970)
Molecular Physics
, vol.19
, pp. 553
-
-
Boys, S.F.1
Bernardi, F.2
-
44
-
-
79955703065
-
Property-optimized Gaussian basis sets for molecular response calculations
-
D. Rappoport, and F. Furche Property-optimized Gaussian basis sets for molecular response calculations Journal of Chemical Physics 133 2010 134105
-
(2010)
Journal of Chemical Physics
, vol.133
, pp. 134105
-
-
Rappoport, D.1
Furche, F.2
-
45
-
-
61549114380
-
Voltammetric investigation of the dissociative electron transfer to polychloromethanes at catalytic and non-catalytic electrodes
-
A.A. Isse, G. Sandonà, C. Durante, and A. Gennaro Voltammetric investigation of the dissociative electron transfer to polychloromethanes at catalytic and non-catalytic electrodes Electrochimica Acta 54 2009 3235
-
(2009)
Electrochimica Acta
, vol.54
, pp. 3235
-
-
Isse, A.A.1
Sandonà, G.2
Durante, C.3
Gennaro, A.4
-
46
-
-
80051630177
-
The ground states of iron(III) porphines: Role of entropy-enthalpy compensation, Fermi correlation, dispersion, and zero-point energies
-
K.P. Kepp The ground states of iron(III) porphines: role of entropy-enthalpy compensation, Fermi correlation, dispersion, and zero-point energies Journal of Inorganic Biochemistry 105 2011 1286
-
(2011)
Journal of Inorganic Biochemistry
, vol.105
, pp. 1286
-
-
Kepp, K.P.1
-
48
-
-
0000363108
-
Electrochemical studies of tetraphenylporphin, tetraphenylchlorin, and tetraphenylbacteriochlorin
-
G.S. Wilson, and G. Peychal-Heiling Electrochemical studies of tetraphenylporphin, tetraphenylchlorin, and tetraphenylbacteriochlorin Analytical Chemistry 43 1971 550
-
(1971)
Analytical Chemistry
, vol.43
, pp. 550
-
-
Wilson, G.S.1
Peychal-Heiling, G.2
|