-
1
-
-
0003685012
-
The Mathematical Theory of Communication
-
University of Illinois Press, Urbana, IL.
-
Shannon, C. and Weaver, W. (1963) The Mathematical Theory of Communication, University of Illinois Press, Urbana, IL.
-
(1963)
-
-
Shannon, C.1
Weaver, W.2
-
2
-
-
79955956411
-
Science and Information Theory
-
2nd edn, Dover Publications, Inc., Mineola, NY.
-
Brillouin, L. (2004) Science and Information Theory, 2nd edn, Dover Publications, Inc., Mineola, NY.
-
(2004)
-
-
Brillouin, L.1
-
3
-
-
0003484453
-
Information Theory and the Living System
-
Columbia University Press, New York.
-
Gatlin, L.L. (1972) Information Theory and the Living System, Columbia University Press, New York.
-
(1972)
-
-
Gatlin, L.L.1
-
4
-
-
0345415507
-
Electronic energy and multipolar moments characterize amino acid side chains into chemically related groups
-
Bohórquez, H.J., Obregón, M., Cardenas, C., Llanos, E., Suarez, C., Villaveces, J.L., and Patarroyo, M.E. (2003) Electronic energy and multipolar moments characterize amino acid side chains into chemically related groups. J. Phys. Chem. A.,107, 10090-10097.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 10090-10097
-
-
Bohórquez, H.J.1
Obregón, M.2
Cardenas, C.3
Llanos, E.4
Suarez, C.5
Villaveces, J.L.6
Patarroyo, M.E.7
-
5
-
-
0003448841
-
Theoretical synthesis of macromolecules from transferable functional groups
-
Ph.D. thesis. McMaster University, Hamilton.
-
Martín, F.J. (2001) Theoretical synthesis of macromolecules from transferable functional groups. Ph.D. thesis. McMaster University, Hamilton.
-
(2001)
-
-
Martín, F.J.1
-
6
-
-
0041344203
-
Atoms in medicinal chemistry
-
in Medicinal Quantum Chemistry (eds. Carloni, P. and Alber, F.), Wiley-VCH Verlag GmbH, Weinheim
-
Bader, R.F.W., Matta, C.F., and Martín, F.J. (2003) Atoms in medicinal chemistry, in Medicinal Quantum Chemistry (eds. Carloni, P. and Alber, F.), Wiley-VCH Verlag GmbH, Weinheim, pp. 201-231.
-
(2003)
, pp. 201-231
-
-
Bader, R.F.W.1
Matta, C.F.2
Martín, F.J.3
-
7
-
-
0034257025
-
An atoms-in-molecules study of the genetically-encoded amino acids. I. Effects of conformation and of tautomerization on geometric, atomic, and bond properties
-
Matta, C.F. and Bader, R.F.W. (2000) An atoms-in-molecules study of the genetically-encoded amino acids. I. Effects of conformation and of tautomerization on geometric, atomic, and bond properties. Proteins: Struct. Funct. Genet.,40, 310-329.
-
(2000)
Proteins: Struct. Funct. Genet
, vol.40
, pp. 310-329
-
-
Matta, C.F.1
Bader, R.F.W.2
-
8
-
-
0037103063
-
Atoms-in-molecules study of the genetically-encoded amino acids. II. Computational study of molecular geometries
-
Matta, C.F. and Bader, R.F.W. (2002) Atoms-in-molecules study of the genetically-encoded amino acids. II. Computational study of molecular geometries. Proteins: Struct. Funct. Genet.,48, 519-538.
-
(2002)
Proteins: Struct. Funct. Genet
, vol.48
, pp. 519-538
-
-
Matta, C.F.1
Bader, R.F.W.2
-
9
-
-
0042171854
-
Atoms-in-molecules study of the genetically-encoded amino acids. III. Bond and atomic properties and their correlations with experiment including mutation-induced changes in protein stability and genetic coding
-
Matta, C.F. and Bader, R.F.W. (2003) Atoms-in-molecules study of the genetically-encoded amino acids. III. Bond and atomic properties and their correlations with experiment including mutation-induced changes in protein stability and genetic coding. Proteins: Struct. Funct. Genet.,52, 360-399.
-
(2003)
Proteins: Struct. Funct. Genet
, vol.52
, pp. 360-399
-
-
Matta, C.F.1
Bader, R.F.W.2
-
10
-
-
0042345924
-
Applications of the quantum theory of atoms in molecules to chemical and biochemical problems
-
Ph.D. thesis. McMaster University, Hamilton, Canada.
-
Matta, C.F. (2002) Applications of the quantum theory of atoms in molecules to chemical and biochemical problems. Ph.D. thesis. McMaster University, Hamilton, Canada.
-
(2002)
-
-
Matta, C.F.1
-
11
-
-
84885493710
-
The response of the molecular charge density distribution to changes in the external potential and to other perturbations
-
Habilitation to Direct Reseacrh (HDR) Dissertation. Université Henri Poincaré (UHP), Nancy Université - 1: Nancy, Lorraine, France.
-
Matta, C.F. (2009) The response of the molecular charge density distribution to changes in the external potential and to other perturbations. Habilitation to Direct Reseacrh (HDR) Dissertation. Université Henri Poincaré (UHP), Nancy Université - 1: Nancy, Lorraine, France.
-
(2009)
-
-
Matta, C.F.1
-
13
-
-
0039791646
-
Multidimensional Pharmacochemistry: Design of Safer Drugs
-
Academic Press, Inc., London.
-
Mager, P.P. (1984) Multidimensional Pharmacochemistry: Design of Safer Drugs, Academic Press, Inc., London.
-
(1984)
-
-
Mager, P.P.1
-
14
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg, P. and Kohn, W. (1964) Inhomogeneous electron gas. Phys. Rev. B, 136, 864-871.
-
(1964)
Phys. Rev. B
, vol.136
, pp. 864-871
-
-
Hohenberg, P.1
Kohn, W.2
-
15
-
-
0002388782
-
An atomic population as the expectation value of a quantum observable
-
Bader, R.F.W. and Zou, P.F. (1992) An atomic population as the expectation value of a quantum observable. Chem. Phys. Lett.,191, 54-58.
-
(1992)
Chem. Phys. Lett
, vol.191
, pp. 54-58
-
-
Bader, R.F.W.1
Zou, P.F.2
-
16
-
-
0004116156
-
The Principles of Quantum Mechanics
-
3rd edn, Oxford University Press, Oxford.
-
Dirac, P.A.M. (1958) The Principles of Quantum Mechanics, 3rd edn, Oxford University Press, Oxford.
-
(1958)
-
-
Dirac, P.A.M.1
-
17
-
-
0003902144
-
X-Ray Structure Determination: A Practical Guide
-
2nd edn, JohnWiley& Sons, Inc., New York.
-
Stout, G.H. and Jensen, L.H. (1989) X-Ray Structure Determination: A Practical Guide, 2nd edn, JohnWiley& Sons, Inc., New York.
-
(1989)
-
-
Stout, G.H.1
Jensen, L.H.2
-
18
-
-
84944817198
-
Electron population analysis with rigid pseudoatoms
-
Stewart, R.F. (1976) Electron population analysis with rigid pseudoatoms. Acta Crystallogr. A, 32, 565-574.
-
(1976)
Acta Crystallogr. A
, vol.32
, pp. 565-574
-
-
Stewart, R.F.1
-
19
-
-
0035354583
-
Chemical applications of X-ray charge-density analysis
-
Koritsanszky, T.S. and Coppens, P. (2001) Chemical applications of X-ray charge-density analysis. Chem. Rev.,101, 1583-1628.
-
(2001)
Chem. Rev
, vol.101
, pp. 1583-1628
-
-
Koritsanszky, T.S.1
Coppens, P.2
-
20
-
-
0004039398
-
X-Ray Charge Densities and Chemical Bonding
-
Oxford University Press, Inc., New York.
-
Coppens, P. (1997) X-Ray Charge Densities and Chemical Bonding, Oxford University Press, Inc., New York.
-
(1997)
-
-
Coppens, P.1
-
21
-
-
84931270541
-
Testing aspherical atom refinement on small molecules data sets
-
Hansen, N.K. and Coppens, P. (1978) Testing aspherical atom refinement on small molecules data sets. Acta Crystallogr. A,34, 909-921.
-
(1978)
Acta Crystallogr. A
, vol.34
, pp. 909-921
-
-
Hansen, N.K.1
Coppens, P.2
-
22
-
-
0042066869
-
Electron density in the peptide bonds of crambin
-
Fernández-Serra, M.V., Junquera, J., Jelsch, C., Lecomte, C., and Artacho, E. (2000) Electron density in the peptide bonds of crambin. Solid State Commun.,116, 395-400
-
(2000)
Solid State Commun
, vol.116
, pp. 395-400
-
-
Fernández-serra, M.V.1
Junquera, J.2
Jelsch, C.3
Lecomte, C.4
Artacho, E.5
-
23
-
-
0000416364
-
Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate
-
Benabicha, F., Pichon-Pesme, V., Jelsch, C., Lecomte, C., and Khmou, A. (2000) Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate. Acta Crystallogr. B,56, 155-165
-
(2000)
Acta Crystallogr. B
, vol.56
, pp. 155-165
-
-
Benabicha, F.1
Pichon-pesme, V.2
Jelsch, C.3
Lecomte, C.4
Khmou, A.5
-
24
-
-
0034724422
-
Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin
-
Jelsch, C., Teeter, M.M., Lamzin, V., Pichon-Pesme, V., Blessing, R.H., and Lecomte, C. (2000) Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin. Proc. Natl. Acad. Sci. USA, 97,3171-3176.
-
(2000)
Proc. Natl. Acad. Sci. USA
, vol.97
, pp. 3171-3176
-
-
Jelsch, C.1
Teeter, M.M.2
Lamzin, V.3
Pichon-pesme, V.4
Blessing, R.H.5
Lecomte, C.6
-
25
-
-
0034141379
-
Towards the charge-density study of proteins: a room-temperature scorpion-toxin structure at 0.96 Å resolution as a first test case
-
Housset, D., Benabicha, F., Pichon-Pesme, V., Jelsch, C., Maierhofer, A., David, S., Fontecilla-Camps, J.C., and Lecomte, C. (2000) Towards the charge-density study of proteins: a room-temperature scorpion-toxin structure at 0.96 Å resolution as a first test case. Acta Crystallogr. D, 56, 151-160.
-
(2000)
Acta Crystallogr. D
, vol.56
, pp. 151-160
-
-
Housset, D.1
Benabicha, F.2
Pichon-pesme, V.3
Jelsch, C.4
Maierhofer, A.5
David, S.6
Fontecilla-camps, J.C.7
Lecomte, C.8
-
26
-
-
0000469005
-
CCD charge density study on crystals with large unit cell parameters: the case of hexagonal L-cystine
-
Dahaoui, S., Pichon-Pesme, V., Howard, J.A.K., and Lecomte, C. (1999) CCD charge density study on crystals with large unit cell parameters: the case of hexagonal L-cystine. J. Phys. Chem.A,103, 6240-6250.
-
(1999)
J. Phys. Chem.A
, vol.103
, pp. 6240-6250
-
-
Dahaoui, S.1
Pichon-pesme, V.2
Howard, J.A.K.3
Lecomte, C.4
-
27
-
-
0032212106
-
Transferability of multipole charge-density parameters: application to very high resolution oligopeptide and protein structures
-
Jelsch, C., Pichon-Pesme,V., Lecomte, C., and Aubry, A. (1998) Transferability of multipole charge-density parameters: application to very high resolution oligopeptide and protein structures. Acta Crystallogr. D,54, 1306-1318.
-
(1998)
Acta Crystallogr. D
, vol.54
, pp. 1306-1318
-
-
Jelsch, C.1
Pichon-pesme, V.2
Lecomte, C.3
Aubry, A.4
-
28
-
-
0001398421
-
Electron density study of a new non-linear optical material: larginine phosphate monohydrate (LAP). Comparison between X-X and X-(X + N) refinements
-
Espinosa, E., Lecomte, C., Molins, E., Veintemillas, S., Cousson, A., and Paulus, W. (1996) Electron density study of a new non-linear optical material: larginine phosphate monohydrate (LAP). Comparison between X-X and X-(X + N) refinements. Acta Crystallogr. B, 52, 519-534.
-
(1996)
, vol.52
, pp. 519-534
-
-
Espinosa, E.1
Lecomte, C.2
Molins, E.3
Veintemillas, S.4
Cousson, A.5
Paulus, W.6
-
29
-
-
0141970066
-
On building a data bank of transferable experimental density parameters: application to polypeptides
-
Pichon-Pesme, V., Lecomte, C., and Lachekar, H. (1995) On building a data bank of transferable experimental density parameters: application to polypeptides. J. Phys. Chem.,99, 6242-6250.
-
(1995)
J. Phys. Chem
, vol.99
, pp. 6242-6250
-
-
Pichon-pesme, V.1
Lecomte, C.2
Lachekar, H.3
-
30
-
-
33751158385
-
Electron distributions in peptides and related molecules. Experimental and theoretical study of Leu-enkephalin trihydrate
-
Wiest, R., Pichon-Pesme, V., Bénard, M., and Lecomte, C. (1994) Electron distributions in peptides and related molecules. Experimental and theoretical study of Leu-enkephalin trihydrate. J. Phys. Chem.,98, 1351-1362.
-
(1994)
J. Phys. Chem
, vol.98
, pp. 1351-1362
-
-
Wiest, R.1
Pichon-pesme, V.2
Bénard, M.3
Lecomte, C.4
-
31
-
-
0347103426
-
Modeling fragments for the ab initio determination of electron density in polypeptides. An experimental and theoretical approach to the electron distribution in Leu-enkephalin trihydrate
-
Pichon-Pesme, V., Lecomte, C., Wiest, R., and Bénard, M. (1992) Modeling fragments for the ab initio determination of electron density in polypeptides. An experimental and theoretical approach to the electron distribution in Leu-enkephalin trihydrate. J. Am. Chem. Soc., 114, 2713-2715.
-
(1992)
J. Am. Chem. Soc
, vol.114
, pp. 2713-2715
-
-
Pichon-pesme, V.1
Lecomte, C.2
Wiest, R.3
Bénard, M.4
-
32
-
-
84889970825
-
Topological analysis of proteins as derived from medium and high-resolution electron density: applications to electrostatic properties
-
in The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, (eds. Matta, C.F. and Boyd, R.J.) Wiley-VCH Verlag GmbH, Weinheim
-
Leherte, L., Guillot, B., Vercauteren, D.P., Pichon-Pesme, V., Jelsch, C., Lagoutte, A., and Lecomte, C. (2007) Topological analysis of proteins as derived from medium and high-resolution electron density: applications to electrostatic properties, in The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, (eds. Matta, C.F. and Boyd, R.J.) Wiley-VCH Verlag GmbH, Weinheim, pp. 285-315.
-
(2007)
, pp. 285-315
-
-
Leherte, L.1
Guillot, B.2
Vercauteren, D.P.3
Pichon-pesme, V.4
Jelsch, C.5
Lagoutte, A.6
Lecomte, C.7
-
33
-
-
34547596795
-
Fast electron density methods in the life sciences: a routine application in the future?
-
Luger, P. (2007) Fast electron density methods in the life sciences: a routine application in the future? Org. Biomol. Chem., 5, 2529-2540.
-
(2007)
Org. Biomol. Chem
, vol.5
, pp. 2529-2540
-
-
Luger, P.1
-
34
-
-
27644586347
-
Submolecular partitioning of morphine hydrate based on its experimental charge density at 25 K
-
Scheins, S., Messerschmidt, M., and Luger, P. (2005) Submolecular partitioning of morphine hydrate based on its experimental charge density at 25 K. Acta Crystalloggr. B, 61, 443-448.
-
(2005)
Acta Crystalloggr. B
, vol.61
, pp. 443-448
-
-
Scheins, S.1
Messerschmidt, M.2
Luger, P.3
-
35
-
-
19044385676
-
4 monohydrate
-
Dittrich, B., Koritsánszky, T., Grosche, M., Scherer, W., Flaig, R., Wagner, A., Krane, H.G., Kessler, H., Riemer, C., Schreurs, A.M.M., and Luger, P. (2002) Reproducability and transferability of topological properties; experimental charge density of the hexapeptide cyclo-(D,L-Pro)2-(L-Ala)4 monohydrate. Acta Crystallogr. B, 58, 721-727.
-
(2002)
Acta Crystallogr. B
, vol.58
, pp. 721-727
-
-
Dittrich, B.1
Koritsánszky, T.2
Grosche, M.3
Scherer, W.4
Flaig, R.5
Wagner, A.6
Krane, H.G.7
Kessler, H.8
Riemer, C.9
Schreurs, A.M.M.10
Luger, P.11
-
36
-
-
0036398269
-
Topological analysis of DL-arginine monohydrate at 100 K
-
Kingsford-Adaboh, R., Dittrich, B., Wagner, A., Messerschmidt, M., Flaig, R., and Luger, P. (2002) Topological analysis of DL-arginine monohydrate at 100 K. Z. Kristallogr., 217, 168-173.
-
(2002)
Z. Kristallogr
, vol.217
, pp. 168-173
-
-
Kingsford-adaboh, R.1
Dittrich, B.2
Wagner, A.3
Messerschmidt, M.4
Flaig, R.5
Luger, P.6
-
37
-
-
0037012384
-
Intra-and intermolecular topological properties of amino acids: a comparative study of experimental and theoretical results
-
Flaig, R., Koritsanszky, T., Dittrich, B., Wagner, A., and Luger, P. (2002) Intra-and intermolecular topological properties of amino acids: a comparative study of experimental and theoretical results. J. Am. Chem. Soc.,124, 3407-3417.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 3407-3417
-
-
Flaig, R.1
Koritsanszky, T.2
Dittrich, B.3
Wagner, A.4
Luger, P.5
-
38
-
-
84908481522
-
Charge density and topological analysis of L-glutamine
-
Wagner, A. and Luger, P. (2001) Charge density and topological analysis of L-glutamine. J. Mol. Struct.,595, 39-46.
-
(2001)
J. Mol. Struct
, vol.595
, pp. 39-46
-
-
Wagner, A.1
Luger, P.2
-
39
-
-
0035910535
-
Electronic insight into an antithrombotic agent by high-resolution X-ray crystallography
-
Flaig, R., Koritsánszky, T., Soyka, R., Häming, L., and Luger, P. (2001) Electronic insight into an antithrombotic agent by high-resolution X-ray crystallography. Angew. Chem., Int. Ed., 40, 355-359.
-
(2001)
Angew. Chem., Int. Ed
, vol.40
, pp. 355-359
-
-
Flaig, R.1
Koritsánszky, T.2
Soyka, R.3
Häming, L.4
Luger, P.5
-
40
-
-
0033577865
-
Fast experiments for charge-density determination: topological analysis and electrostatic potential of the amino acids L-Asn, DL-Glu, DL-Ser, and L-Thr
-
Flaig, R., Koritsánszky, T., Janczak, J., Krane, H.-G., Morgenroth, W., and Luger, P. (1999) Fast experiments for charge-density determination: topological analysis and electrostatic potential of the amino acids L-Asn, DL-Glu, DL-Ser, and L-Thr. Angew. Chem., Int. Ed.,38, 1397-1400.
-
(1999)
Angew. Chem., Int. Ed
, vol.38
, pp. 1397-1400
-
-
Flaig, R.1
Koritsánszky, T.2
Janczak, J.3
Krane, H.-G.4
Morgenroth, W.5
Luger, P.6
-
41
-
-
0032542771
-
Topological analysis of the experimental electron densities of amino acids. 1. D,L-Asparticacidat20 K
-
Flaig, R., Koritsanszky, D., Zobel, D., and Luger, P. (1998) Topological analysis of the experimental electron densities of amino acids. 1. D,L-Asparticacidat20 K. J. Am. Chem. Soc., 120, 2227-2238.
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 2227-2238
-
-
Flaig, R.1
Koritsanszky, D.2
Zobel, D.3
Luger, P.4
-
42
-
-
58149260094
-
Fragment transferability studied theoretically and experimentally with QTAIM: implications for electron density and invariom modeling
-
in The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, (eds. Matta, C.F. and Boyd, R.J.) Wiley-VCH Verlag GmbH, Weinheim
-
Luger, P. and Dittrich, B. (2007) Fragment transferability studied theoretically and experimentally with QTAIM: implications for electron density and invariom modeling, in The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, (eds. Matta, C.F. and Boyd, R.J.) Wiley-VCH Verlag GmbH, Weinheim, pp. 317-341.
-
(2007)
, pp. 317-341
-
-
Luger, P.1
Dittrich, B.2
-
43
-
-
0035857244
-
Theoretical reconstruction of the electron density of large molecules from fragments determined as proper open quantum systems: the properties of the oripavine PEO, enkephalins, and morphine
-
Matta, C.F. (2001) Theoretical reconstruction of the electron density of large molecules from fragments determined as proper open quantum systems: the properties of the oripavine PEO, enkephalins, and morphine. J. Phys. Chem. A,105, 11088-11101.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 11088-11101
-
-
Matta, C.F.1
-
44
-
-
0004157499
-
Atoms in Molecules: A Quantum Theory
-
Oxford University Press, Oxford, UK.
-
Bader, R.F.W. (1990) Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, UK.
-
(1990)
-
-
Bader, R.F.W.1
-
45
-
-
0003435922
-
Atoms in Molecules: An Introduction
-
Prentice Hall, London
-
Popelier, P.L.A. (2000) Atoms in Molecules: An Introduction, Prentice Hall, London.
-
(2000)
-
-
Popelier, P.L.A.1
-
46
-
-
77958048834
-
The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design
-
(eds. Matta, C.F. and Boyd, R.J.) Wiley-VCH Verlag GmbH, Weinheim.
-
Matta, C.F. and Boyd, R.J. (2007) The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, (eds. Matta, C.F. and Boyd, R.J.) Wiley-VCH Verlag GmbH, Weinheim.
-
(2007)
-
-
Matta, C.F.1
Boyd, R.J.2
-
47
-
-
0002254462
-
Quantum theory of atoms in molecules: Dalton revisited
-
Bader, R.F.W. and Nguyen-Dang, T.T. (1981) Quantum theory of atoms in molecules: Dalton revisited. Adv. Quantum Chem.,14, 63-124.
-
(1981)
Adv. Quantum Chem
, vol.14
, pp. 63-124
-
-
Bader, R.F.W.1
Nguyen-dang, T.T.2
-
48
-
-
0000491697
-
A topological theory of molecular structure
-
Bader, R.F.W., Nguyen-Dang, T.T., and Tal, Y. (1981) A topological theory of molecular structure. Rep. Prog. Phys.,44, 893-948
-
(1981)
Rep. Prog. Phys
, vol.44
, pp. 893-948
-
-
Bader, R.F.W.1
Nguyen-dang, T.T.2
Tal, Y.3
-
49
-
-
0345401784
-
A quantum theory of molecular structure and its applications
-
Bader, R.F.W. (1991)A quantum theory of molecular structure and its applications. Chem. Rev., 91, 893-928.
-
(1991)
Chem. Rev
, vol.91
, pp. 893-928
-
-
Bader, R.F.W.1
-
50
-
-
0000614303
-
Principle of stationary action and the definition of a proper open system
-
Bader, R.F.W. (1994) Principle of stationary action and the definition of a proper open system. Phys. Rev. B,49, 13348-13356
-
(1994)
Phys. Rev. B
, vol.49
, pp. 13348-13356
-
-
Bader, R.F.W.1
-
51
-
-
0003396304
-
Encyclopedia of Computational Chemistry
-
(ed. Schleyer, P. v.-R.) JohnWiley& Sons, Ltd, Chichester, UK
-
Bader, R.F.W. (1998) Encyclopedia of Computational Chemistry, (ed. Schleyer, P. v.-R.) JohnWiley& Sons, Ltd, Chichester, UK, pp. 64-86.
-
(1998)
, pp. 64-86
-
-
Bader, R.F.W.1
-
52
-
-
0005355447
-
A bond path: a universal indicator of bonded interactions
-
Bader, R.F.W. (1998) A bond path: a universal indicator of bonded interactions. J. Phys. Chem. A, 102, 7314-7323.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 7314-7323
-
-
Bader, R.F.W.1
-
53
-
-
0001620631
-
Definition of bond paths and bond directions in terms of the molecular charge distribution
-
Runtz, G.R., Bader, R.F.W., and Messer, R.R. (1977) Definition of bond paths and bond directions in terms of the molecular charge distribution. Can. J. Chem.,55, 3040-3045.
-
(1977)
Can. J. Chem
, vol.55
, pp. 3040-3045
-
-
Runtz, G.R.1
Bader, R.F.W.2
Messer, R.R.3
-
54
-
-
0000853316
-
On the presence of non-nuclear attractors in the charge distributions of Li and Na clusters
-
Cao, W.L., Gatti, C., MacDougall, P.J., and Bader, R.F.W. (1987) On the presence of non-nuclear attractors in the charge distributions of Li and Na clusters. Chem. Phys. Lett.,141, 380-385
-
(1987)
Chem. Phys. Lett
, vol.141
, pp. 380-385
-
-
Cao, W.L.1
Gatti, C.2
MacDougall, P.J.3
Bader, R.F.W.4
-
55
-
-
0030169270
-
Charge density study with maximum entropy method on model data of silicon. A search for non-nuclear attractors
-
de Vries, R.Y., Briels, W.J., Feil, D., te Velde, G., and Baerends, E.J. (1996) Charge density study with maximum entropy method on model data of silicon. A search for non-nuclear attractors. Can. J. Chem.,74, 1054-1058.
-
(1996)
Can. J. Chem
, vol.74
, pp. 1054-1058
-
-
Vries, D.R.Y.1
Briels, W.J.2
Feil, D.3
Velde, T.G.4
Baerends, E.J.5
-
56
-
-
0000286735
-
Characterization of an F-center in an alkali halide cluster
-
Bader, R.F.W. and Platts, J.A. (1997) Characterization of an F-center in an alkali halide cluster. J. Chem. Phys.,107, 8545-8553.
-
(1997)
J. Chem. Phys
, vol.107
, pp. 8545-8553
-
-
Bader, R.F.W.1
Platts, J.A.2
-
57
-
-
36148979735
-
The hydrated electron as a pseudoatom in cavity-bound water clusters
-
Taylor, A., Matta, C.F., and Boyd, R.J. (2007) The hydrated electron as a pseudoatom in cavity-bound water clusters. J. Chem. Theor. Comput.,3, 1054-1063.
-
(2007)
J. Chem. Theor. Comput
, vol.3
, pp. 1054-1063
-
-
Taylor, A.1
Matta, C.F.2
Boyd, R.J.3
-
58
-
-
0001616807
-
Structural homeomorphism between the electron density and the virial field
-
Keith, T.A., Bader, R.F.W., and Aray, Y. (1996) Structural homeomorphism between the electron density and the virial field. Int. J. Quantum Chem.,57, 183-198.
-
(1996)
Int. J. Quantum Chem
, vol.57
, pp. 183-198
-
-
Keith, T.A.1
Bader, R.F.W.2
Aray, Y.3
-
59
-
-
70349240342
-
Bond paths are not chemical bond
-
Bader, R.F.W. (2009) Bond paths are not chemical bond. J. Phys. Chem. A,113, 10391-10396
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 10391-10396
-
-
Bader, R.F.W.1
-
60
-
-
0001674068
-
Quantum topology of molecular charge distributions. III. The mechanics of an atom in a molecule
-
Bader, R.F.W. (1980) Quantum topology of molecular charge distributions. III. The mechanics of an atom in a molecule. J. Chem. Phys.,73, 2871-2883.
-
(1980)
J. Chem. Phys
, vol.73
, pp. 2871-2883
-
-
Bader, R.F.W.1
-
61
-
-
36849112433
-
Virial field relationship for molecular charge distributions and the spatial partitioning of molecular properties
-
Bader, R.F.W. and Beddall, P.M. (1972) Virial field relationship for molecular charge distributions and the spatial partitioning of molecular properties. J. Chem. Phys.,56, 3320-3328.
-
(1972)
J. Chem. Phys
, vol.56
, pp. 3320-3328
-
-
Bader, R.F.W.1
Beddall, P.M.2
-
62
-
-
36849105341
-
Theoretical development of a virial relationship for spatially defined fragments of molecular systems
-
Bader, R.F.W., Beddall, P.M., and Peslak, J., Jr. (1973) Theoretical development of a virial relationship for spatially defined fragments of molecular systems. J. Chem. Phys.,58, 557-566.
-
(1973)
J. Chem. Phys
, vol.58
, pp. 557-566
-
-
Bader, R.F.W.1
Beddall, P.M.2
Peslak Jr., J.3
-
63
-
-
0001215724
-
Towards the development of the quantum mechanics of a subspace
-
Srebrenik, S. and Bader, R.F.W. (1975) Towards the development of the quantum mechanics of a subspace. J. Chem. Phys.,63, 3945-3961
-
(1975)
J. Chem. Phys
, vol.63
, pp. 3945-3961
-
-
Srebrenik, S.1
Bader, R.F.W.2
-
64
-
-
36749119463
-
Subspace quantum mechanics and the variational principle
-
Srebrenik, S., Bader, R.F.W., and Nguyen-Dang, T.T. (1978) Subspace quantum mechanics and the variational principle. J. Chem. Phys.,68, 3667-3679
-
(1978)
J. Chem. Phys
, vol.68
, pp. 3667-3679
-
-
Srebrenik, S.1
Bader, R.F.W.2
Nguyen-dang, T.T.3
-
65
-
-
36149010884
-
The theory of quantized fields. I
-
Schwinger, J. (1951) The theory of quantized fields. I. Phys. Rev.,82, 914-927.
-
(1951)
Phys. Rev
, vol.82
, pp. 914-927
-
-
Schwinger, J.1
-
66
-
-
79960895355
-
Atomic response properties
-
in The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, (eds. Matta, C.F. and Boyd, R.J.) Wiley-VCH Verlag GmbH, Weinheim.
-
Keith, T.A. (2007) Atomic response properties, in The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, (eds. Matta, C.F. and Boyd, R.J.) Wiley-VCH Verlag GmbH, Weinheim.
-
(2007)
-
-
Keith, T.A.1
-
67
-
-
6344255191
-
Atomic charges are measurable quantum expectation values: a rebuttal of criticisms of QTAIM charges
-
Bader, R.F.W. and Matta, C.F. (2004) Atomic charges are measurable quantum expectation values: a rebuttal of criticisms of QTAIM charges. J. Phys. Chem. A, 108, 8385-8394.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 8385-8394
-
-
Bader, R.F.W.1
Matta, C.F.2
-
68
-
-
0000045208
-
Integration of atoms in molecules: a critical examination
-
Popelier, P.L.A. (1996) Integration of atoms in molecules: a critical examination. Mol. Phys.,87, 1196-1187.
-
(1996)
Mol. Phys
, vol.87
, pp. 1196-1187
-
-
Popelier, P.L.A.1
-
69
-
-
0034245990
-
Atomic partitioning of molecular electrostatic potentials
-
Kosov, D.S. and Popelier, P.L.A. (2000) Atomic partitioning of molecular electrostatic potentials. J. Phys. Chem. A,104, 7339-7345
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 7339-7345
-
-
Kosov, D.S.1
Popelier, P.L.A.2
-
70
-
-
0034622742
-
Convergence of the multipole expansion for electrostatic potentials of finite topological atoms
-
Kosov, D.S. and Popelier, P.L.A. (2000) Convergence of the multipole expansion for electrostatic potentials of finite topological atoms. J. Chem. Phys.,113, 3969-3974.
-
(2000)
J. Chem. Phys
, vol.113
, pp. 3969-3974
-
-
Kosov, D.S.1
Popelier, P.L.A.2
-
71
-
-
0035818123
-
Convergence of the electrostatic interaction based on topological atoms
-
Popelier, P.L.A., Joubert, L., and Kosov, D.S. (2001) Convergence of the electrostatic interaction based on topological atoms. J. Phys. Chem. A,105, 8254-8261
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 8254-8261
-
-
Popelier, P.L.A.1
Joubert, L.2
Kosov, D.S.3
-
72
-
-
77958048834
-
The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design
-
Wiley-VCH Verlag GmbH, Weinheim.
-
Matta, C.F. and Boyd, R.J. (2007) The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, Wiley-VCH Verlag GmbH, Weinheim.
-
(2007)
-
-
Matta, C.F.1
Boyd, R.J.2
-
73
-
-
0004077535
-
A History of Western Philosophy
-
Simon and Schuster, New York.
-
Russell, B. (1945) A History of Western Philosophy, Simon and Schuster, New York.
-
(1945)
-
-
Russell, B.1
-
74
-
-
5244228724
-
Theoretical studies of blocked glycine and alanine peptide analogues
-
Head-Gordon, T., Head-Gordon, M., Frisch, M.J., Brooks, C., III, and Pople, J.A. (1991) Theoretical studies of blocked glycine and alanine peptide analogues. J. Am. Chem. Soc.,113, 5989-5997
-
(1991)
J. Am. Chem. Soc
, vol.113
, pp. 5989-5997
-
-
Head-gordon, T.1
Head-gordon, M.2
Frisch, M.J.3
Brooks, III.C.4
Pople, J.A.5
-
75
-
-
77950578545
-
How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically-relevant set of molecules
-
in press, DOI: 10.1002/jcc.21417.
-
Matta, C.F. (2009) How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically-relevant set of molecules. J. Chem. Theor. Comput., in press, DOI: 10.1002/jcc.21417.
-
(2009)
J. Chem. Theor. Comput
-
-
Matta, C.F.1
-
76
-
-
38949201628
-
On the origin of volumetric data
-
Chalikian, T.V. (2008) On the origin of volumetric data. J. Phys. Chem. B,112, 911-917
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 911-917
-
-
Chalikian, T.V.1
-
77
-
-
0003533439
-
Thermodynamic Data for Biochemistry and Biotechnology
-
(ed.).Springer-Verlag, Berlin.
-
Hinz, H.-J. (ed.). (1986) Thermodynamic Data for Biochemistry and Biotechnology, Springer-Verlag, Berlin.
-
(1986)
-
-
Hinz, H.-J.1
-
78
-
-
33947091942
-
The apparent molal volumes and adiabatic compressibilities of aqueous amino acids at 25 0C
-
Millero, F.J., Surodo, A.L., and Shin, C. (1978) The apparent molal volumes and adiabatic compressibilities of aqueous amino acids at 25 0C. J. Phys. Chem., 82, 784-792.
-
(1978)
J. Phys. Chem
, vol.82
, pp. 784-792
-
-
Millero, F.J.1
Surodo, A.L.2
Shin, C.3
-
79
-
-
0007393992
-
Physical properties of amino acid solutions, in Chemistry and Biochemistry of the Amino Acids
-
Chapman & Hall, London
-
Lilley, T.H. (1985) Physical properties of amino acid solutions, in Chemistry and Biochemistry of the Amino Acids, Chapman & Hall, London, pp. 591-624.
-
(1985)
, pp. 591-624
-
-
Lilley, T.H.1
-
80
-
-
0029031962
-
Amino acid side chain descriptors for quantitative structure-activity relationship studies of peptide analogues
-
Collantes, E.R. and Dunn, WJ.I. (1995) Amino acid side chain descriptors for quantitative structure-activity relationship studies of peptide analogues. J. Med. Chem.,38, 2705-2713.
-
(1995)
J. Med. Chem
, vol.38
, pp. 2705-2713
-
-
Collantes, E.R.1
Dunn, WJ.I.2
-
81
-
-
0003837398
-
Dimensional Analysis
-
Yale University Press, New Haven.
-
Bridgman, P.W. (1931) Dimensional Analysis, Yale University Press, New Haven.
-
(1931)
-
-
Bridgman, P.W.1
-
82
-
-
0035908905
-
Volumetric characterization of the hydration properties of heterocyclic bases and nucleosides
-
Lee, A. and Chalikian, T.V. (2001) Volumetric characterization of the hydration properties of heterocyclic bases and nucleosides. Biophys. Chem.,92, 209-227.
-
(2001)
Biophys. Chem
, vol.92
, pp. 209-227
-
-
Lee, A.1
Chalikian, T.V.2
-
83
-
-
0004140795
-
Proteins: Structures and Molecular Principles
-
W. H. Freeman and Co., New York.
-
Creighton, T.E. (1983) Proteins: Structures and Molecular Principles, W. H. Freeman and Co., New York.
-
(1983)
-
-
Creighton, T.E.1
-
84
-
-
0019883174
-
Affinities of amino acid side chains for solvent water
-
Wolfenden, R., Andersson, L., Cullis, P.M., and Southgate, C.C.B. (1981) Affinities of amino acid side chains for solvent water. Biochem.,20, 849-855.
-
(1981)
Biochem
, vol.20
, pp. 849-855
-
-
Wolfenden, R.1
Andersson, L.2
Cullis, P.M.3
Southgate, C.C.B.4
-
85
-
-
0003818541
-
Structure and Mechanism in Protein Science: A Guide to Enzyme Catalysis and Protein Folding
-
W. H. Freeman Co., New York.
-
Fersht, A. (1999) Structure and Mechanism in Protein Science: A Guide to Enzyme Catalysis and Protein Folding, W. H. Freeman Co., New York.
-
(1999)
-
-
Fersht, A.1
-
86
-
-
0026076664
-
Extracting hydrophobic free energies from experimental data: relationship to protein folding and theoretical models
-
Sharp, K.A., Nicholls, A., Friedman, R., and Honig, B. (1991) Extracting hydrophobic free energies from experimental data: relationship to protein folding and theoretical models. Biochem.,30, 9686-9697
-
(1991)
Biochem
, vol.30
, pp. 9686-9697
-
-
Sharp, K.A.1
Nicholls, A.2
Friedman, R.3
Honig, B.4
-
87
-
-
33845280446
-
Comparing the polarities of the amino acids: side-chain distribution coefficients between the vapor phase, cyclohexane, 1-octanol, and neutral aqueous solutions
-
Radzicka, A. and Wolfenden, R. (1988) Comparing the polarities of the amino acids: side-chain distribution coefficients between the vapor phase, cyclohexane, 1-octanol, and neutral aqueous solutions. Biochem., 27, 1664-1670.
-
(1988)
Biochem
, vol.27
, pp. 1664-1670
-
-
Radzicka, A.1
Wolfenden, R.2
-
88
-
-
0025005525
-
Contributions of the large hydrophobic amino acids to the stability of staphylococcal nuclease
-
Shortle, D., Stites, W.E., and Meeker, A.K. (1990) Contributions of the large hydrophobic amino acids to the stability of staphylococcal nuclease. Biochem.,29, 8033-8041
-
(1990)
Biochem
, vol.29
, pp. 8033-8041
-
-
Shortle, D.1
Stites, W.E.2
Meeker, A.K.3
-
89
-
-
0036291145
-
Predicting changes in the stability of proteins and protein complexes: a study of more than 1000 mutations
-
Guerois, R., Nielsen, J.E., and Serrano, L. (2002) Predicting changes in the stability of proteins and protein complexes: a study of more than 1000 mutations. J. Mol. Biol., 320, 369-387.
-
(2002)
J. Mol. Biol
, vol.320
, pp. 369-387
-
-
Guerois, R.1
Nielsen, J.E.2
Serrano, L.3
-
90
-
-
0036297743
-
Thermodynamic consequences of burial of polar and nonpolar amino acid residues in the protein interior
-
Loladze, V.V., Ermolenko, D.N., and Makhatadze, G.I. (2002) Thermodynamic consequences of burial of polar and nonpolar amino acid residues in the protein interior. J. Mol. Biol.,320, 343-357.
-
(2002)
J. Mol. Biol
, vol.320
, pp. 343-357
-
-
Loladze, V.V.1
Ermolenko, D.N.2
Makhatadze, G.I.3
-
91
-
-
0000053031
-
On the coding of genetic information
-
Nirenberg, M.W., Jones, O.W., Leder, P., Clark, B.F.C., Sly, W.S., and Petska, S. (1963) On the coding of genetic information. Cold Spring Harbor Symp. Quant. Biol.,28, 549-557.
-
(1963)
Cold Spring Harbor Symp. Quant. Biol
, vol.28
, pp. 549-557
-
-
Nirenberg, M.W.1
Jones, O.W.2
Leder, P.3
Clark, B.F.C.4
Sly, W.S.5
Petska, S.6
-
92
-
-
0014581827
-
The genetic code and error transmission
-
Alff-Steinberger, C. (1969) The genetic code and error transmission. Proc. Natl. Acad. Sci. USA,64, 584-591.
-
(1969)
Proc. Natl. Acad. Sci. USA
, vol.64
, pp. 584-591
-
-
Alff-steinberger, C.1
-
93
-
-
33646079254
-
Similarity and complementarity in chemistry
-
Bader, R.F.W., Popelier, P.L.A., and Chang, C. (1992) Similarity and complementarity in chemistry. J. Mol. Struct. (Theochem),255, 145-171
-
(1992)
J. Mol. Struct. (Theochem)
, vol.255
, pp. 145-171
-
-
Bader, R.F.W.1
Popelier, P.L.A.2
Chang, C.3
-
94
-
-
33845281510
-
Properties of atoms in molecules: atomic volumes
-
Bader, R.F.W., Carroll, M.T., Cheeseman, J.R., and Chang, C. (1987) Properties of atoms in molecules: atomic volumes. J. Am. Chem. Soc.,109, 7968-7979.
-
(1987)
J. Am. Chem. Soc
, vol.109
, pp. 7968-7979
-
-
Bader, R.F.W.1
Carroll, M.T.2
Cheeseman, J.R.3
Chang, C.4
-
95
-
-
84946348222
-
Properties of atoms in molecules: additivity and transferability of group polarizabilities
-
Bader, R.F.W., Keith, T.A., Gough, K.M., and Laidig, K.E. (1992) Properties of atoms in molecules: additivity and transferability of group polarizabilities. Mol. Phys.,75, 1167-1189.
-
(1992)
Mol. Phys
, vol.75
, pp. 1167-1189
-
-
Bader, R.F.W.1
Keith, T.A.2
Gough, K.M.3
Laidig, K.E.4
-
96
-
-
0347858842
-
Bonded and nonbonded charge concentrations and their relations to molecular geometry and reactivity
-
Bader, R.F.W., MacDougall, P.J., and Lau, C.D.H. (1984) Bonded and nonbonded charge concentrations and their relations to molecular geometry and reactivity. J. Am. Chem. Soc.,106, 1594-1605.
-
(1984)
J. Am. Chem. Soc
, vol.106
, pp. 1594-1605
-
-
Bader, R.F.W.1
MacDougall, P.J.2
Lau, C.D.H.3
-
97
-
-
0004142591
-
Molecular Geometry
-
Van Nostrand Reinhold, London.
-
Gillespie, R.J. (1972) Molecular Geometry, Van Nostrand Reinhold, London.
-
(1972)
-
-
Gillespie, R.J.1
-
98
-
-
0000594867
-
The mapping of the conditional pair density onto the electron density
-
Bader, R.W.F. and Heard, G.L. (1999) The mapping of the conditional pair density onto the electron density. J. Chem. Phys.,111, 8789-8797
-
(1999)
J. Chem. Phys
, vol.111
, pp. 8789-8797
-
-
Bader, R.W.F.1
Heard, G.L.2
-
99
-
-
84947141724
-
Prediction of the structures of hydrogen-bonded complexes using the Laplacian of the charge density
-
Carroll, M.T., Chang, C., and Bader, R.F.W. (1988) Prediction of the structures of hydrogen-bonded complexes using the Laplacian of the charge density. Mol. Phys.,63, 387-405.
-
(1988)
Mol. Phys
, vol.63
, pp. 387-405
-
-
Carroll, M.T.1
Chang, C.2
Bader, R.F.W.3
-
100
-
-
0035612047
-
Identification of molecular reactive sites with an interactive volume rendering tool
-
MacDougall, P.J. and Henze, C.E. (2001) Identification of molecular reactive sites with an interactive volume rendering tool. Theor. Chim. Acc.,105, 345-353.
-
(2001)
Theor. Chim. Acc
, vol.105
, pp. 345-353
-
-
MacDougall, P.J.1
Henze, C.E.2
-
101
-
-
84889995487
-
Fleshing-out pharmacophores with volume rendering of the Laplacian of the charge density and hyperwall visualization technology
-
in The Quantum Theory ofAtoms in Molecules: From Solid State to DNA and Drug Design, (eds. Matta, C.F. and Boyd, R.J.) Wiley-VCH Verlag GmbH, Weinheim
-
MacDougall, P.J. and Henze, C.E. (2007) Fleshing-out pharmacophores with volume rendering of the Laplacian of the charge density and hyperwall visualization technology, in The Quantum Theory ofAtoms in Molecules: From Solid State to DNA and Drug Design, (eds. Matta, C.F. and Boyd, R.J.) Wiley-VCH Verlag GmbH, Weinheim, pp. 499-514.
-
(2007)
, pp. 499-514
-
-
MacDougall, P.J.1
Henze, C.E.2
-
102
-
-
0000338194
-
Quantum molecular similarity. 1. BCP space
-
Popelier, P.L.A. (1999) Quantum molecular similarity. 1. BCP space. J. Phys. Chem. A, 103, 2883-2890.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 2883-2890
-
-
Popelier, P.L.A.1
-
103
-
-
0033304713
-
Quantum molecular similarity. Part 2: the relation between properties in BCP space and bond length
-
O'Brien, S.E. and Popelier, P.L.A. (1999) Quantum molecular similarity. Part 2: the relation between properties in BCP space and bond length. Can. J. Chem., 77, 28-36.
-
(1999)
Can. J. Chem
, vol.77
, pp. 28-36
-
-
O'Brien, S.E.1
Popelier, P.L.A.2
-
104
-
-
0035353656
-
Quantum molecular similarity. 3. QTMS descriptors
-
O'Brien, S.E. and Popelier, P.L.A. (2001) Quantum molecular similarity. 3. QTMS descriptors. J. Chem. Inf. Comput. Sci., 41, 764-775.
-
(2001)
J. Chem. Inf. Comput. Sci
, vol.41
, pp. 764-775
-
-
O'Brien, S.E.1
Popelier, P.L.A.2
-
105
-
-
0036827078
-
Prediction of protein retention times in anionexchange chromatography systems using support vector regression
-
Song, M., Breneman, C.M., Bi, J., Sukumar, N., Bennett, K.P., Cramer, S., and Tugcu, N. (2002) Prediction of protein retention times in anionexchange chromatography systems using support vector regression. J. Chem. Inf. Comput. Sci.,42, 1347-1357.
-
(2002)
J. Chem. Inf. Comput. Sci
, vol.42
, pp. 1347-1357
-
-
Song, M.1
Breneman, C.M.2
Bi, J.3
Sukumar, N.4
Bennett, K.P.5
Cramer, S.6
Tugcu, N.7
-
106
-
-
0000431584
-
QSPR analysis of HPLC column capacity factors for a set of high-energy materials using electronic van der Waals surface property descriptors computed by transferable atom equivalent method
-
Breneman, C.M. and Rhem, M. (1997) QSPR analysis of HPLC column capacity factors for a set of high-energy materials using electronic van der Waals surface property descriptors computed by transferable atom equivalent method. J. Comput. Chem.,18, 182-197
-
(1997)
J. Comput. Chem
, vol.18
, pp. 182-197
-
-
Breneman, C.M.1
Rhem, M.2
-
107
-
-
0037069852
-
a values in solution
-
Adam, K.R. (2002) New density functional and atoms in molecules method of computing relative pKa values in solution. J. Phys. Chem. A., 106, 11963-11972.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 11963-11972
-
-
Adam, K.R.1
-
108
-
-
0001675524
-
Theoretical prediction of hydrogen bond basicity
-
Platts, J.A. (2000) Theoretical prediction of hydrogen bond basicity. Phys. Chem. Chem. Phys.,2, 3115-3120.
-
(2000)
Phys. Chem. Chem. Phys
, vol.2
, pp. 3115-3120
-
-
Platts, J.A.1
-
109
-
-
0034163661
-
Theoretical prediction of hydrogen bond donor capacity
-
Platts, J.A. (2000) Theoretical prediction of hydrogen bond donor capacity. Phys. Chem. Chem. Phys.,2, 973-980
-
(2000)
Phys. Chem. Chem. Phys
, vol.2
, pp. 973-980
-
-
Platts, J.A.1
-
110
-
-
0037014781
-
Curvature-induced polarization in carbon nanoshells
-
Dumitrica, T., Landis, C.M., and Yakobson, B.I. (2002) Curvature-induced polarization in carbon nanoshells. Chem. Phys. Lett.,360, 182-188
-
(2002)
Chem. Phys. Lett
, vol.360
, pp. 182-188
-
-
Dumitrica, T.1
Landis, C.M.2
Yakobson, B.I.3
-
111
-
-
34848837042
-
Atomic partitioning of the dissociation energy of the P(H) bond in hydrogen phosphate anion (HPO42-): disentangling the effect of Mg 2+
-
Matta, C.F., Arabi, A.A., and Keith, T.A. (2007) Atomic partitioning of the dissociation energy of the P(H) bond in hydrogen phosphate anion (HPO42-): disentangling the effect of Mg 2+. J. Phys. Chem. A, 111, 8864-8872.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 8864-8872
-
-
Matta, C.F.1
Arabi, A.A.2
Keith, T.A.3
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