-
2
-
-
48949118199
-
Estimated H-atom anisotropic displacement parameters: A comparison between different methods and with neutron diffraction results
-
DOI 10.1107/S010876730801341X, PII S010876730801341X
-
Munshi P, Madsen Aø, Spackman MA, Larsen S, Destro R (2008) Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results. Acta Crystallogr A 64(4):465-475 (Pubitemid 352002759)
-
(2008)
Acta Crystallographica Section A: Foundations of Crystallography
, vol.64
, Issue.4
, pp. 465-475
-
-
Munshi, P.1
Madsen, A.O.2
Spackman, M.A.3
Larsen, S.4
Destro, R.5
-
4
-
-
0001678764
-
Atomic displacement parameter nomenclature report of a subcommittee on atomic displacement parameter nomenclature
-
Trueblood KN, Burgi HB, Burzlaff H, Dunitz J, Gramaccioli CM, Schulz HH, Shmueli U, Abrahams SC (1996) Atomic dispacement parameter nomenclature. Report of a subcommittee on atomic displacement parameter nomenclature. Acta Crystallogr A 52(5):770-781 (Pubitemid 126474040)
-
(1996)
Acta Crystallographica Section A: Foundations of Crystallography
, vol.52
, Issue.5
, pp. 770-781
-
-
Trueblood, K.N.1
Burgi, H.-B.2
Burzlaff, H.3
Dunitz, J.D.4
Gramaccioli, C.M.5
Schulz, H.H.6
Shmueli, U.7
Abrahams, S.C.8
-
5
-
-
19944425329
-
Coherent X-ray scattering for the hydrogen atom in the hydrogen molecule
-
Stewart RF, Davidson ER, Simpson WT (1965) Coherent X-ray scattering for the hydrogen atom in the hydrogen molecule. J Chem Phys 42(9):3175-3187
-
(1965)
J Chem Phys
, vol.42
, Issue.9
, pp. 3175-3187
-
-
Stewart, R.F.1
Davidson, E.R.2
Simpson, W.T.3
-
6
-
-
4243235021
-
Pseudoatom expansions of the first-row diatomic hydride electron densities
-
Chandler GS, Spackman MA (1982) Pseudoatom expansions of the first-row diatomic hydride electron densities. Acta Crystallogr A 38:225-239
-
(1982)
Acta Crystallogr A
, vol.38
, pp. 225-239
-
-
Chandler, G.S.1
Spackman, M.A.2
-
7
-
-
39749106863
-
Accurate charge density of a-glycine by the maximum entropy method
-
Netzel J, Hofman A, van Smaalen S (2008) Accurate charge density of a-glycine by the maximum entropy method. Cryst Eng Comm 10:335-343
-
(2008)
Cryst Eng Comm
, vol.10
, pp. 335-343
-
-
Netzel, J.1
Hofman, A.2
Van Smaalen, S.3
-
8
-
-
70349599827
-
Topological properties of hydrogen bonds and covalent bonds from charge densities obtained by the maximun entropy method (MEM
-
Netzel J, van Smaalen S (2009) Topological properties of hydrogen bonds and covalent bonds from charge densities obtained by the maximun entropy method (MEM). Acta Crystallogr B 65:624-638
-
(2009)
Acta Crystallogr B
, vol.65
, pp. 624-638
-
-
Netzel, J.1
Van Smaalen, S.2
-
9
-
-
84862980546
-
Core electrons of bonded hydrogen atoms
-
Dietrich H (1976) Core electrons of bonded hydrogen atoms. Acta Crystallogr A 32:347-348
-
(1976)
Acta Crystallogr A
, vol.32
, pp. 347-348
-
-
Dietrich, H.1
-
10
-
-
19944400777
-
Modeling of the nuclear parameters for H atoms in X-ray charge-density studies
-
DOI 10.1107/S0108767304018306
-
Madsen Aø, Sørensen HO, Stewart RF, Flensburg C, Larsen S (2004) Modeling of nuclear parameters for hydrogen atoms in X-ray charge density studies. Acta Crystallogr A 60:550-561 (Pubitemid 40757207)
-
(2004)
Acta Crystallographica Section A: Foundations of Crystallography
, vol.60
, Issue.6
, pp. 550-561
-
-
Madsen, A.O.1
Sorensen, H.O.2
Flensburg, C.3
Stewart, R.F.4
Larsen, S.5
-
11
-
-
1342318940
-
A neutron diffraction study of xylitol: Derivation of mean square internal vibrations for hydrogen atoms from a rigid-body description
-
Madsen Aø, Mason S, Larsen S (2003) A neutron diffraction study of xylitol: derivation of mean square internal vibrations for hydrogen atoms from a rigid-body description. Acta Crystallogr B 59:653-663
-
(2003)
Acta Crystallogr B
, vol.59
, pp. 653-663
-
-
Madsen, Aø.1
Mason, S.2
Larsen, S.3
-
12
-
-
19744365658
-
The charge density of urea from synchrotron diffraction data
-
DOI 10.1107/S0108767304015120
-
Birkedal H, Madsen D, Mathiesen RH, Knudsen K, Weber HP, Pattison P, Schwarzenbach D (2004) The charge density of urea from synchrotron diffraction data. Acta Crystallogr A 60 (5):371-381 (Pubitemid 40747308)
-
(2004)
Acta Crystallographica Section A: Foundations of Crystallography
, vol.60
, Issue.5
, pp. 371-381
-
-
Birkedal, H.1
Madsen, D.2
Mathiesen, R.H.3
Knudsen, K.4
Weber, H.-P.5
Pattison, P.6
Schwarzenbach, D.7
-
13
-
-
0000449608
-
Experimental charge density study of methylammonium hydrogen succinate monohydrate. A salt with a very short O-H-O hydrogen bond
-
Flensburg C, Larsen S, Stewart RF (1995) Experimental charge density study of methylammonium hydrogen succinate monohydrate. A salt with a very short O-H-O hydrogen bond. J Phys Chem 99(25):10130-10141
-
(1995)
J Phys Chem
, vol.99
, Issue.25
, pp. 10130-10141
-
-
Flensburg, C.1
Larsen, S.2
Stewart, R.F.3
-
14
-
-
0001386474
-
Properties of the experimental crystal charge density of methylammonium hydrogen maleate. A salt with a very short intramolecular O-H-O hydrogen bond
-
Madsen D, Flensburg C, Larsen S (1998) Properties of the experimental crystal charge density of methylammonium hydrogen maleate. A salt with a very short intramolecular O-H-O hydrogen bond. J Phys Chem A 102(12):2177-2188 (Pubitemid 128633055)
-
(1998)
Journal of Physical Chemistry A
, vol.102
, Issue.12
, pp. 2177-2188
-
-
Madsen, D.1
Flensburg, C.2
Larsen, S.3
-
15
-
-
33749399861
-
Anisotropic displacement parameters for H atoms using an ONIOM approach
-
DOI 10.1107/S0108768106020787
-
Whitten A, Spackman M (2006) Anisotropic displacement parameters for H atoms using an ONIOM approach. Acta Cryst 62:875-888. doi:101107/ S0108768106020787, pp 1-14 (Pubitemid 44507130)
-
(2006)
Acta Crystallographica Section B: Structural Science
, vol.62
, Issue.5
, pp. 875-888
-
-
Whitten, A.E.1
Spackman, M.A.2
-
16
-
-
0003495717
-
-
Oxford University Press, Oxford
-
Bader R (1994) Atoms in molecules. Oxford University Press, Oxford
-
(1994)
Atoms in Molecules
-
-
Bader, R.1
-
17
-
-
67650540745
-
Towards the best model for H atoms in experimental charge-density refinement
-
Hoser AA, Dominiak PM, Wozniak K (2009) Towards the best model for H atoms in experimental charge-density refinement. Acta Crystallogr A 65(4):300-311
-
(2009)
Acta Crystallogr A
, vol.65
, Issue.4
, pp. 300-311
-
-
Hoser, A.A.1
Dominiak, P.M.2
Wozniak, K.3
-
18
-
-
1442336326
-
Approximate anisotropic displacement parameters for H atoms in molecular crystals
-
Roversi P, DestroM(2004) Approximate anisotropic displacement parameters for H atoms in molecular crystals. Chem Phys Lett 386:472-478
-
(2004)
Chem Phys Lett
, vol.386
, pp. 472-478
-
-
Roversi, P.1
Destro, M.2
-
19
-
-
0030173146
-
Charge density in crystalline citrinin from X-ray diffraction at 19 K
-
Roversi P, Barzaghi M, Merati F, Destro R (1996) Charge density in crystalline citrinin from X-ray diffraction at 19 K. Can J Chem 74:1145-1161 (Pubitemid 126423930)
-
(1996)
Canadian Journal of Chemistry
, vol.74
, Issue.6
, pp. 1145-1161
-
-
Roversi, P.1
Barzaghi, M.2
Merati, F.3
Destro, R.4
-
20
-
-
0037008628
-
Electron distribution and molecular motion in crystalline benzene: An accurate experimental study combining CCD X-ray data on C6H6 with multitemperature neutron-diffraction results on C6H6
-
Burgi HB, Capelli SC, Goeta AE, Howard JAK, Spackman MA, Yufit DS (2002) Electron distribution and molecular motion in crystalline benzene: an accurate experimental study combining CCD X-ray data on C6H6 with multitemperature neutron-diffraction results on C6H6. Chem A Eur J 8(15):3512-3521
-
(2002)
Chem A Eur J
, vol.8
, Issue.15
, pp. 3512-3521
-
-
Burgi, H.B.1
Capelli, S.C.2
Goeta, A.E.3
Howard, J.A.K.4
Spackman, M.A.5
Yufit, D.S.6
-
21
-
-
33747887281
-
Contributions to the application of the transferability principle and the multipolar modeling of H atoms: Electron-density study of L-histidinium dihydrogen orthophosphate orthophosphoric acid. I
-
DOI 10.1107/S0108767306025141
-
Mata I, Espinosa E, Molins E, Veintemillas S, Maniukiewicz W, Lecomte C, Cousson A, Paulus W (2006) Contributions to the application of the transferability principle and the multipolar modeling of H atoms: electron-density study of L-histidinium dihydrogen orthophosphate orthophosphoric acid. I. Acta Crystallogr A 62(5):365-378 (Pubitemid 44290237)
-
(2006)
Acta Crystallographica Section A: Foundations of Crystallography
, vol.62
, Issue.5
, pp. 365-378
-
-
Mata, I.1
Espinosa, E.2
Molins, E.3
Veintemillas, S.4
Maniukiewicz, W.5
Lecomte, C.6
Cousson, A.7
Paulus, W.8
-
23
-
-
0000914758
-
Extinction within the limit of validity of the Darwin transfer equations. I. General formalisms for primary and secondary extinction and their application to spherical crystals
-
Becker PJ, Coppens P (1975) Extinction within the limit of validity of the Darwin transfer equations. I. General formalisms for primary and secondary extinction and their application to spherical crystals. Acta Crystallogr A 31:129-147
-
(1975)
Acta Crystallogr A
, vol.31
, pp. 129-147
-
-
Becker, P.J.1
Coppens, P.2
-
24
-
-
84944430974
-
Extinction within the limit of validity of the Darwin transfer equations. III. Non-spherical crystals and anisotropy of extinction
-
Becker PJ, Coppens P (1975) Extinction within the limit of validity of the Darwin transfer equations. III. Non-spherical crystals and anisotropy of extinction. Acta Crystallogr A 31:417
-
(1975)
Acta Crystallogr A
, vol.31
, pp. 417
-
-
Becker, P.J.1
Coppens, P.2
-
25
-
-
52149090294
-
Helium cryostat synchrotron charge densities determined using a large CCD detector - The upgraded beamline D3 at DESY
-
Morgenroth W, Overgaard J, Clausen HF, Svendsen H, Jørgensen MRV, Larsen FK, Iversen BB (2008) Helium cryostat synchrotron charge densities determined using a large CCD detector - the upgraded beamline D3 at DESY. J Appl Cryst 41(5):846-853
-
(2008)
J Appl Cryst
, vol.41
, Issue.5
, pp. 846-853
-
-
Morgenroth, W.1
Overgaard, J.2
Clausen, H.F.3
Svendsen, H.4
Jørgensen, M.R.V.5
Larsen, F.K.6
Iversen, B.B.7
-
26
-
-
0000066793
-
On the differences between X-ray and neutron thermal vibration parameters
-
Blessing RH (1995) On the differences between X-ray and neutron thermal vibration parameters. Acta Crystallogr B 51:816-823
-
(1995)
Acta Crystallogr B
, vol.51
, pp. 816-823
-
-
Blessing, R.H.1
-
29
-
-
0002747831
-
Generalized atomic displacements in crystallographic structure analysis
-
Kuhs WF (1992) Generalized atomic displacements in crystallographic structure analysis. Acta Crystallogr A 48:80-98
-
(1992)
Acta Crystallogr A
, vol.48
, pp. 80-98
-
-
Kuhs, W.F.1
-
30
-
-
84918561716
-
Systematic errors in structure models obtained by X-ray diffraction
-
Ruysink AFJ, Vos A (1974) Systematic errors in structure models obtained by X-ray diffraction. Acta Crystallogr A 30(4):503-506
-
(1974)
Acta Crystallogr A
, vol.30
, Issue.4
, pp. 503-506
-
-
Ruysink, A.F.J.1
Vos, A.2
-
31
-
-
4243775091
-
Evidence for systematic errors in X-ray temperature parameters resulting from bonding effects
-
Coppens P (1968) Evidence for systematic errors in X-ray temperature parameters resulting from bonding effects. Acta Crystallogr B 24(9):1272-1274
-
(1968)
Acta Crystallogr B
, vol.24
, Issue.9
, pp. 1272-1274
-
-
Coppens, P.1
-
32
-
-
4243262850
-
Accurate determination of hydrogen positions from X-ray data. I. The structure of s-diformohydrazide at 85 K
-
Hope H, Ottersen T (1978) Accurate determination of hydrogen positions from X-ray data. I. The structure of s-diformohydrazide at 85 K. Acta Crystallogr B 34:3623-3626
-
(1978)
Acta Crystallogr B
, vol.34
, pp. 3623-3626
-
-
Hope, H.1
Ottersen, T.2
-
33
-
-
4644273672
-
X-ray high-order refinements of hydrogen atoms: A theoretical approach
-
Almlof J, Otterson T (1979) X-ray high-order refinements of hydrogen atoms: a theoretical approach. Acta Crystallogr A 35:137-139
-
(1979)
Acta Crystallogr A
, vol.35
, pp. 137-139
-
-
Almlof, J.1
Otterson, T.2
-
34
-
-
0000274918
-
Generalized x-ray scattering factors in diatomic molecules
-
Stewart RF, Bentley J, Goodman B (1975) Generalized x-ray scattering factors in diatomic molecules. J Chem Phys 63(9):3786-3793
-
(1975)
J Chem Phys
, vol.63
, Issue.9
, pp. 3786-3793
-
-
Stewart, R.F.1
Bentley, J.2
Goodman, B.3
-
36
-
-
0023961329
-
A low-temperature (23-K) study of L-alanine
-
Destro R, Marsh R, Bianchi R (1988) A low-temperature (23-K) study Of L-alanine. J Phys Chem 92(4):966-973
-
(1988)
J Phys Chem
, vol.92
, Issue.4
, pp. 966-973
-
-
Destro, R.1
Marsh, R.2
Bianchi, R.3
-
38
-
-
23744450692
-
3S) at T =17 K
-
DOI 10.1002/chem.200400964
-
Destro R, Soave R, Barzaghi M, Lo Presti L (2005) Progress in the understanding of drugreceptor interactions, Part 1: experimental charge-density study of an angiotensin II receptor antagonist (C30H30N6O3S) at T17 K. Chem A Eur J 11(16):4621-4634 (Pubitemid 41119941)
-
(2005)
Chemistry - A European Journal
, vol.11
, Issue.16
, pp. 4621-4634
-
-
Destro, R.1
Soave, R.2
Barzaghi, M.3
Presti, L.L.4
-
39
-
-
0000468507
-
Typical interatomic distances: Organic compounds
-
Wilson AJC, Prince E (eds Kluwer Academic, Dordrect
-
Allen FH, Watson DG, Brammer L, Orpen AG, Taylor R (1999) Typical interatomic distances: organic compounds. In: Wilson AJC, Prince E (eds) International tables for crystallography. Kluwer Academic, Dordrect, pp 782-803
-
(1999)
International Tables for Crystallography
, pp. 782-803
-
-
Allen, F.H.1
Watson, D.G.2
Brammer, L.3
Orpen, A.G.4
Taylor, R.5
-
40
-
-
70749119549
-
Experimental and theoretical charge-density study of a tetranuclear cobalt carbonyl complex
-
Overgaard J, Platts JA, Iversen BB (2009) Experimental and theoretical charge-density study of a tetranuclear cobalt carbonyl complex. Acta Crystallogr B 65(6):715-723
-
(2009)
Acta Crystallogr B
, vol.65
, Issue.6
, pp. 715-723
-
-
Overgaard, J.1
Platts, J.A.2
Iversen, B.B.3
-
41
-
-
33746007568
-
Lengthening of the covalent O-H bond in O-H.O hydrogen bonds re-examined from low-temperature neutron diffraction data of organic compounds
-
Steiner T, Saenger W (1994) Lengthening of the covalent O-H bond in O-H.O hydrogen bonds re-examined from low-temperature neutron diffraction data of organic compounds. Acta Crystallogr B 50:348-357
-
(1994)
Acta Crystallogr B
, vol.50
, pp. 348-357
-
-
Steiner, T.1
Saenger, W.2
-
42
-
-
42449124686
-
X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations
-
DOI 10.1107/S0108767308005709, PII S0108767308005709
-
Jayatilaka D, Dittrich B (2008) X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations. Acta Crystallogr A 64 (Pt 3):383-393 (Pubitemid 351565734)
-
(2008)
Acta Crystallographica Section A: Foundations of Crystallography
, vol.64
, Issue.3
, pp. 383-393
-
-
Jayatilaka, D.1
Dittrich, B.2
-
43
-
-
0001553329
-
Bonded-atom fragments for describing molecular charge-densities
-
Hirshfeld F (1977) Bonded-atom fragments for describing molecular charge-densities. Theor Chim Acta 44(2):129-138
-
(1977)
Theor Chim Acta
, vol.44
, Issue.2
, pp. 129-138
-
-
Hirshfeld, F.1
-
44
-
-
0001447196
-
Difference densities by least-squares refinement. II. Tetracyanocyclobutane
-
Harel M, Hirshfeld F (1975) Difference densities by least-squares refinement. II. Tetracyanocyclobutane. Acta Crystallogr B 31:162-172
-
(1975)
Acta Crystallogr B
, vol.31
, pp. 162-172
-
-
Harel, M.1
Hirshfeld, F.2
-
45
-
-
84944816027
-
Can X-ray data distinguish bonding effects from vibrational smearing?
-
Hirshfeld F (1976) Can X-ray data distinguish bonding effects from vibrational smearing? Acta Crystallogr A 32:239-244
-
(1976)
Acta Crystallogr A
, vol.32
, pp. 239-244
-
-
Hirshfeld, F.1
-
46
-
-
0001547942
-
An X-ray determination of the charge deformation density in 2-cyanoguanidine
-
Hirshfeld F, Hope H (1980) An X-ray determination of the charge deformation density in 2-cyanoguanidine. Acta Crystallogr B 36:406-415
-
(1980)
Acta Crystallogr B
, vol.36
, pp. 406-415
-
-
Hirshfeld, F.1
Hope, H.2
-
47
-
-
84977305680
-
Experimental versus theoretical charge densities: A hydrogen-bonded derivative of bicyclobutane at 85 K
-
Eisenstein M, Hirshfeld F (1983) Experimental versus theoretical charge densities: a hydrogen-bonded derivative of bicyclobutane at 85 K. Acta Crystallogr B 39:61-75
-
(1983)
Acta Crystallogr B
, vol.39
, pp. 61-75
-
-
Eisenstein, M.1
Hirshfeld, F.2
-
48
-
-
0000717990
-
The analysis of the anisotropic thermal motion of molecules in crystals
-
Cruickshank DWJ (1956) The analysis of the anisotropic thermal motion of molecules in crystals. Acta Crystallogr 9:754
-
(1956)
Acta Crystallogr
, vol.9
, pp. 754
-
-
Cruickshank, D.W.J.1
-
49
-
-
0001841380
-
On the rigid-body motion of molecules in crystals
-
Schomaker V, Trueblood KN (1968) On the rigid-body motion of molecules in crystals. Acta Crystallogr B 24:63-76
-
(1968)
Acta Crystallogr B
, vol.24
, pp. 63-76
-
-
Schomaker, V.1
Trueblood, K.N.2
-
53
-
-
0001748025
-
PLATON, an integrated tool for the analysis of the results of a single crystal structure determination
-
Spek A (1990) PLATON, an integrated tool for the analysis of the results of a single crystal structure determination. Acta Crystallogr A 46:C34
-
(1990)
Acta Crystallogr A
, vol.46
-
-
Spek, A.1
-
54
-
-
0000242964
-
Internal molecular vibrations from crystal diffraction data by quasinormal mode analysis
-
He XM, Craven B (1985) Internal molecular vibrations from crystal diffraction data by quasinormal mode analysis. Acta Crystallogr A 41:244-251
-
(1985)
Acta Crystallogr A
, vol.41
, pp. 244-251
-
-
He, X.M.1
Craven, B.2
-
55
-
-
0002411538
-
Internal vibrations of a molecule consisting of rigid segments. I. Non-interacting internal vibrations
-
He XM, Craven B (1993) Internal vibrations of a molecule consisting of rigid segments. I. Non-interacting internal vibrations. Acta Crystallogr A 49:10-22
-
(1993)
Acta Crystallogr A
, vol.49
, pp. 10-22
-
-
He, X.M.1
Craven, B.2
-
57
-
-
0034494194
-
Dynamics of molecules in crystals from multi-temperature anisotropic displacement parameters. I. Theory
-
Burgi H, Capelli S (2000) Dynamics of molecules in crystals from multi-temperature anisotropic displacement parameters. I. Theory. Acta Crystallogr A 56:403-412
-
(2000)
Acta Crystallogr A
, vol.56
, pp. 403-412
-
-
Burgi, H.1
Capelli, S.2
-
58
-
-
0034491829
-
Dynamics of molecules in crystals from multitemperature anisotropic displacement parameters. II. Application to benzene (C6D6) and urea [OC(NH)2]
-
Capelli S, Fortsch M, Burgi H (2000) Dynamics of molecules in crystals from multitemperature anisotropic displacement parameters. II. Application to benzene (C6D6) and urea [OC(NH)2]. Acta Crystallogr A 56(5):413-424
-
(2000)
Acta Crystallogr A
, vol.56
, Issue.5
, pp. 413-424
-
-
Capelli, S.1
Fortsch, M.2
Burgi, H.3
-
59
-
-
0000861575
-
A test for rigid-body vibrations, based on a generalization of Hirshfelds 'rigid-bond' postulate
-
Rosenfield RE Jr, Trueblood KN, Dunitz J (1978) A test for rigid-body vibrations, based on a generalization of Hirshfelds 'rigid-bond' postulate. Acta Crystallogr A 34:828-829
-
(1978)
Acta Crystallogr A
, vol.34
, pp. 828-829
-
-
Rosenfield, Jr.R.E.1
Trueblood, K.N.2
Dunitz, J.3
-
60
-
-
0001437779
-
Structure and thermal vibrations of adenosine from neutron diffraction data at 123 K
-
Klooster W, Ruble J, Craven B, McMullan RK (1991) Structure and thermal vibrations of adenosine from neutron diffraction data at 123 K. Acta Crystallogr B 47(3):376-383
-
(1991)
Acta Crystallogr B
, vol.47
, Issue.3
, pp. 376-383
-
-
Klooster, W.1
Ruble, J.2
Craven, B.3
McMullan, R.K.4
-
61
-
-
0035852127
-
The unexpected and large enhancement of the dipole moment in the 3,4-bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) molecule upon crystallization: A new role of the intermolecular CH···O interactions
-
DOI 10.1021/ja010316m
-
May E, Destro R, Gatti C (2001) The unexpected and large enhancement of the dipole moment in the 3,4-bis(dimethylamino)-3-cyclobutene-l,2-dione (DMACB) molecule upon crystallization: A new role of the intermolecular CHO interactions. J Am Chem Soc 123(49):12248-12254 (Pubitemid 33136061)
-
(2001)
Journal of the American Chemical Society
, vol.123
, Issue.49
, pp. 12248-12254
-
-
May, E.1
Destro, R.2
Gatti, C.3
-
62
-
-
0347088999
-
Electron density investigation of a push-pull ethylene(C14H12NO2 H2O) by x-ray diffraction at T 21 K
-
Forni A, Destro R (2003) Electron density investigation of a push-pull ethylene(C14H12NO2 H2O) by x-ray diffraction at T 21 K. Chem A Eur J 9(22):5528-5537
-
(2003)
Chem A Eur J
, vol.9
, Issue.22
, pp. 5528-5537
-
-
Forni, A.1
Destro, R.2
-
63
-
-
34548231637
-
3S)
-
DOI 10.1002/chem.200601516
-
Soave R, Barzaghi M, Destro R (2007) Progress in the understanding of drug-receptor interactions, part 2: experimental and theoretical electrostatic moments and interaction energies of an angiotensin II receptor antagonist (C30H30N6O3S). Chem A Eur J 13(24):6942-6956 (Pubitemid 47329301)
-
(2007)
Chemistry - A European Journal
, vol.13
, Issue.24
, pp. 6942-6956
-
-
Soave, R.1
Barzaghi, M.2
Destro, R.3
-
65
-
-
0000764924
-
Crystal structure and thermal vibrations of Cholesteryl Acetate from neutron diffraction at 123 and 20 K
-
Weber HP, Craven B, Sawzip P, McMullan R (1991) Crystal structure and thermal vibrations of Cholesteryl Acetate from neutron diffraction at 123 and 20 K. Acta Crystallogr B 47:116-127
-
(1991)
Acta Crystallogr B
, vol.47
, pp. 116-127
-
-
Weber, H.P.1
Craven, B.2
Sawzip, P.3
McMullan, R.4
-
66
-
-
64349098181
-
Structure of suberic acid at 18.4, 75 and 123 K from neutron diffraction data
-
Gao Q, Weber HP, Craven B, McMullan R (1994) Structure of suberic acid at 18.4, 75 and 123 K from neutron diffraction data. Acta Crystallogr B 50(6):695-703
-
(1994)
Acta Crystallogr B
, vol.50
, Issue.6
, pp. 695-703
-
-
Gao, Q.1
Weber, H.P.2
Craven, B.3
McMullan, R.4
-
67
-
-
84977292977
-
Hexamethylenetetramine: Extinction and thermal vibrations from neutron diffraction at six temperatures
-
doi:101107/S0108767394013711, pp 1-9
-
Kampermann SP, Sabine TM, Craven B, McMullan R (1995) Hexamethylenetetramine: extinction and thermal vibrations from neutron diffraction at six temperatures. Acta CrystallogrA 51:489-497. doi:101107/S0108767394013711, pp 1-9
-
(1995)
Acta Crystallogr A
, vol.51
, pp. 489-497
-
-
Kampermann, S.P.1
Sabine, T.M.2
Craven, B.3
McMullan, R.4
-
68
-
-
0346072607
-
11
-
Luo J, Ruble J, Craven B, McMullan R (1996) Effects of H/D substitution on thermal vibrations in piperazinium hexanoate-H11, D11. Acta Crystallogr B 52(2):357-368 (Pubitemid 126418691)
-
(1996)
Acta Crystallographica Section B: Structural Science
, vol.52
, Issue.2
, pp. 357-368
-
-
Luo, J.-Q.1
Ruble, J.R.2
Craven, B.M.3
Mcmullan, R.K.4
-
69
-
-
84977307594
-
Internal molecular motions in crystals. The estimation of force constants, frequencies and barriers from diffraction data. A feasibility study
-
Trueblood KN, Dunitz JD (1983) Internal molecular motions in crystals. The estimation of force constants, frequencies and barriers from diffraction data. A feasibility study. Acta Crystallogr B 39:120-133
-
(1983)
Acta Crystallogr B
, vol.39
, pp. 120-133
-
-
Trueblood, K.N.1
Dunitz, J.D.2
-
70
-
-
33748869537
-
SHADE web server for estimation of hydrogen anisotropic displacement parameters
-
DOI 10.1107/S0021889806026379
-
Madsen Aø (2006) SHADE web server for estimation of hydrogen anisotropic displacement parameters. J Appl Crystallogr 39:757-758 (Pubitemid 44418976)
-
(2006)
Journal of Applied Crystallography
, vol.39
, Issue.5
, pp. 757-758
-
-
Madsen, A.O.1
-
71
-
-
0001529603
-
The crystallographic information file (CIF): A new standard archive file for crystallography
-
Hall SR, Allen FH, Brown ID (1991) The crystallographic information file (CIF): a new standard archive file for crystallography. Acta Crystallogr A 47:655-685
-
(1991)
Acta Crystallogr A
, vol.47
, pp. 655-685
-
-
Hall, S.R.1
Allen, F.H.2
Brown, I.D.3
-
72
-
-
0003401652
-
-
1st edn
-
Koritsanszky T, Howard S, Mallinson P, Su Z, Richter T, Hansen NK (1996) XD: a computer program package for multipole refinement and analysis of electron densities from diffraction data, 1st edn
-
(1996)
XD: A Computer Program Package for Multipole Refinement and Analysis of Electron Densities from Diffraction Data
-
-
Koritsanszky, T.1
Howard, S.2
Mallinson, P.3
Su, Z.4
Richter, T.5
Hansen, N.K.6
-
73
-
-
0038626673
-
-
Revision C.02. Tech. Rep., Gaussian, Inc., Wallingford 2004
-
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian 03, Revision C.02. Tech. Rep., Gaussian, Inc., Wallingford, 2004
-
(2003)
Gaussian 03
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery, Jr.J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
74
-
-
0032542771
-
Topological analysis of the experimental electron densities of amino acids. 1. D,L-Aspartic acid at 20 K
-
DOI 10.1021/ja972620e
-
Flaig R, Koritsanszky T, Zobel D, Luger P (1998) Topological analysis of the experimental electron densities of amino acids. 1. D, L-aspartic acid at 20 K. J Am Chem Soc 120:2227-2238 (Pubitemid 28149769)
-
(1998)
Journal of the American Chemical Society
, vol.120
, Issue.10
, pp. 2227-2238
-
-
Flaig, R.1
Koritsanszky, T.2
Zobel, D.3
Luger, P.4
-
75
-
-
1342305035
-
Charge density study of naphthalene based on X-ray diffraction data at four different temperatures and theoretical calculations
-
Oddershede J, Larsen S (2004) Charge density study of naphthalene based on X-ray diffraction data at four different temperatures and theoretical calculations. J Phys Chem A 108:1057-1063
-
(2004)
J Phys Chem A
, vol.108
, pp. 1057-1063
-
-
Oddershede, J.1
Larsen, S.2
-
77
-
-
84862993488
-
Anisotropic displacement parameters for molecular crystals from periodic HF and DFT calculations
-
in press
-
Madsen Aø, Civalleri B, Pascale F, Dovesi R (2012) Anisotropic displacement parameters for molecular crystals from periodic HF and DFT calculations. Acta Crystallogr A (in press
-
(2012)
Acta Crystallogr A
-
-
Madsen, Aø.1
Civalleri, B.2
Pascale, F.3
Dovesi, R.4
-
78
-
-
0011083273
-
Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Møller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors
-
Scott AP, Radom L (1996) Harmonic vibrational frequencies: an evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors. J Phys Chem 100:16502-16513 (Pubitemid 126787989)
-
(1996)
Journal of Physical Chemistry
, vol.100
, Issue.41
, pp. 16502-16513
-
-
Scott, A.P.1
Radom, L.2
-
80
-
-
24244438168
-
On some problems connected with thermal motion in molecular crystals and a lattice-dynamical interpretation
-
Filippini G, Gramaccioli CM, Simonetta M, Suffritti BG (1974) On some problems connected with thermal motion in molecular crystals and a lattice-dynamical interpretation. Acta Crystallogr A 30:189-196
-
(1974)
Acta Crystallogr A
, vol.30
, pp. 189-196
-
-
Filippini, G.1
Gramaccioli, C.M.2
Simonetta, M.3
Suffritti, B.G.4
-
81
-
-
4243542440
-
Lattice-dynamical evaluation of temperature factors in non-rigid molecular crystals: A first application to aromatic hydrocarbons
-
Gramaccioli CM, Filippini G (1983) Lattice-dynamical evaluation of temperature factors in non-rigid molecular crystals: a first application to aromatic hydrocarbons. Acta Crystallogr A 39:784-791
-
(1983)
Acta Crystallogr A
, vol.39
, pp. 784-791
-
-
Gramaccioli, C.M.1
Filippini, G.2
-
82
-
-
4243531402
-
Lattice-dynamical evaluation of temperature factors for aromatic hydrocarbos, including internal molecular motion: A straightforward systematic procedure
-
Gramaccioli CM, Filippini G, Simonetta M (1982) Lattice-dynamical evaluation of temperature factors for aromatic hydrocarbos, including internal molecular motion: a straightforward systematic procedure. Acta Crystallogr A 38:350-356
-
(1982)
Acta Crystallogr A
, vol.38
, pp. 350-356
-
-
Gramaccioli, C.M.1
Filippini, G.2
Simonetta, M.3
-
83
-
-
84863008814
-
Lattice dynamics and thermal parameters in azahydrocarbons
-
Criado A (1990) Lattice dynamics and thermal parameters in azahydrocarbons. Acta Crystallogr A 46:489-494
-
(1990)
Acta Crystallogr A
, vol.46
, pp. 489-494
-
-
Criado, A.1
-
84
-
-
0005068088
-
Do the ellipsoids of thermal vibration mean anything? - Analysis of neutron diffraction measurements on hexamethylenetetramine
-
Willis BTM, Howard J (1975) Do the ellipsoids of thermal vibration mean anything? - analysis of neutron diffraction measurements on hexamethylenetetramine. Acta Crystallogr A 31:514-520
-
(1975)
Acta Crystallogr A
, vol.31
, pp. 514-520
-
-
Willis, B.T.M.1
Howard, J.2
-
85
-
-
0001444683
-
Lattice dynamical Debye-Waller factor for silicon
-
Flensburg C, Stewart RF (1999) Lattice dynamical Debye-Waller factor for silicon. Phys Rev 60(1):284-290
-
(1999)
Phys Rev
, vol.60
, Issue.1
, pp. 284-290
-
-
Flensburg, C.1
Stewart, R.F.2
|