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Volume 143,
Issue 7
Volume 143,
Issue 6
Volume 143,
Issue 5
Volume 143,
Issue 4
Volume 143,
Issue 3
Volume 143,
Issue 2
Volume 143,
Issue 1
Volume 142,
Issue 12
Volume 142,
Issue 11
Volume 142,
Issue 10
Volume 142,
Issue 9
Volume 142,
Issue 8
Volume 142,
Issue 7
Volume 142,
Issue 6
Volume 142,
Issue 5
Volume 142,
Issue 4
Volume 142,
Issue 3
Volume 142,
Issue 2
Volume 142,
Issue 1
Volume 141,
Issue 12
Volume 141,
Issue 11
Volume 141,
Issue 10
Volume 141,
Issue 9
Volume 141,
Issue 8
Volume 141,
Issue 7
Volume 141,
Issue 6
Volume 141,
Issue 5
Volume 141,
Issue 4
Volume 141,
Issue 3
Volume 141,
Issue 2
Volume 141,
Issue 1
Volume 140,
Issue 12
Volume 140,
Issue 11
Volume 140,
Issue 10
Volume 140,
Issue 9
Volume 140,
Issue 8
Volume 140,
Issue 7
Volume 140,
Issue 6
Volume 140,
Issue 5
Volume 140,
Issue 4
Volume 140,
Issue 3
Volume 140,
Issue 2
Volume 140,
Issue 1
Volume 139,
Issue 12
Volume 139,
Issue 11
Volume 139,
Issue 10
Volume 139,
Issue 9
Volume 139,
Issue 8
Volume 139,
Issue 7
Volume 139,
Issue 6
Volume 139,
Issue 5
Volume 139,
Issue 4
Volume 139,
Issue 3
Volume 139,
Issue 2
Volume 139,
Issue 1
Volume 138,
Issue 12
Volume 138,
Issue 11
Volume 138,
Issue 10
Volume 138,
Issue 9
Volume 138,
Issue 8
Volume 138,
Issue 7
Volume 138,
Issue 6
Volume 138,
Issue 5
Volume 138,
Issue 4
Volume 138,
Issue 3
Volume 138,
Issue 2
Volume 138,
Issue 1
Volume 137,
Issue 12
Volume 137,
Issue 11
Volume 137,
Issue 10
Volume 137,
Issue 9
Volume 137,
Issue 8
Volume 137,
Issue 7
Volume 137,
Issue 6
Volume 137,
Issue 5
Volume 137,
Issue 4
Volume 137,
Issue 3
Volume 137,
Issue 2
Volume 137,
Issue 1
Volume 136,
Issue 12
Volume 136,
Issue 11
Volume 136,
Issue 10
Volume 136,
Issue 9
Volume 136,
Issue 8
Volume 136,
Issue 7
Volume 136,
Issue 6
Volume 136,
Issue 5
Volume 136,
Issue 4
Volume 136,
Issue 3
Volume 136,
Issue 2
Volume 136,
Issue 1
Volume 135,
Issue 12
Volume 135,
Issue 11
Volume 135,
Issue 10
Volume 135,
Issue 9
Volume 135,
Issue 8
Volume 135,
Issue 7
Volume 135,
Issue 6
Volume 135,
Issue 5
Volume 135,
Issue 4
Volume 135,
Issue 3
Volume 135,
Issue 2
Volume 135,
Issue 1
Volume 134,
Issue 12
Volume 134,
Issue 11
Volume 134,
Issue 10
Volume 134,
Issue 9
Volume 134,
Issue 8
Volume 134,
Issue 7
Volume 134,
Issue 6
Volume 134,
Issue 5
Volume 134,
Issue 4
Volume 134,
Issue 3
Volume 134,
Issue 2
Volume 134,
Issue 1
Volume 133,
Issue 12
Volume 133,
Issue 11
Volume 133,
Issue 10
Volume 133,
Issue 9
Volume 133,
Issue 8
Volume 133,
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Volume 133,
Issue 6
Volume 133,
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Volume 133,
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Volume 133,
Issue 3
Volume 133,
Issue 2
Volume 133,
Issue 1
Volume 132,
Issue 12
Volume 132,
Issue 11
Volume 132,
Issue 10
Volume 132,
Issue 9
Volume 132,
Issue 8
Volume 132,
Issue 7
Volume 132,
Issue 6
Volume 132,
Issue 5
Volume 132,
Issue 4
Volume 132,
Issue 3
Volume 132,
Issue 2
Volume 132,
Issue 1
Volume 131,
Issue 12
Volume 131,
Issue 11
Volume 131,
Issue 10
Volume 131,
Issue 9
Volume 131,
Issue 8
Volume 131,
Issue 7
Volume 131,
Issue 6
Volume 131,
Issue 5
Volume 131,
Issue 4
Volume 131,
Issue 3
Volume 131,
Issue 2
Volume 131,
Issue 1
Volume 130,
Issue 6
Volume 130,
Issue 4
Volume 130,
Issue 3
Volume 130,
Issue 2
Volume 130,
Issue 1
Volume 129,
Issue 6
Volume 129,
Issue 5
Volume 129,
Issue 3
Volume 129,
Issue 2
Volume 129,
Issue 1
Volume 128,
Issue 6
Volume 128,
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Volume 128,
Issue 3
Volume 128,
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Volume 128,
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Volume 127,
Issue 6
Volume 127,
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Volume 127,
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Volume 127,
Issue 3
Volume 127,
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Volume 127,
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Volume 126,
Issue 6
Volume 126,
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Volume 126,
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Volume 126,
Issue 3
Volume 126,
Issue 2
Volume 126,
Issue 1
Volume 125,
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Volume 125,
Issue 3
Volume 125,
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Volume 125,
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Volume 124,
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Volume 124,
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Volume 124,
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Volume 124,
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Volume 124,
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Volume 124,
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Volume 123,
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Volume 123,
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Volume 123,
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Volume 123,
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Volume 123,
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Volume 123,
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Volume 122,
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Volume 122,
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Volume 122,
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Volume 122,
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Volume 122,
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Volume 122,
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Volume 121,
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Volume 121,
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Volume 121,
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Volume 121,
Issue 3
Volume 121,
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Volume 121,
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Volume 120,
Issue 6
Volume 120,
Issue 4
Volume 120,
Issue 3
Volume 120,
Issue 1
Volume 119,
Issue 6
Volume 119,
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Volume 119,
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Volume 119,
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Volume 119,
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Volume 118,
Issue 6
Volume 118,
Issue 5
Volume 118,
Issue 4
Volume 118,
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Volume 118,
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Volume 118,
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Volume 117,
Issue 6
Volume 117,
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Volume 117,
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Volume 117,
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Volume 117,
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Volume 117,
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Volume 116,
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Volume 116,
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Volume 116,
Issue 3
Volume 116,
Issue 1
Volume 115,
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Volume 115,
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Volume 115,
Issue 3
Volume 115,
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Volume 115,
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Volume 114,
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Volume 114,
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Volume 114,
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Volume 114,
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Volume 113,
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Volume 113,
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Volume 113,
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Volume 113,
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Volume 112,
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Volume 112,
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Volume 112,
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Volume 112,
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Volume 112,
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Volume 112,
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Volume 111,
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Volume 111,
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Volume 111,
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Volume 110,
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Volume 110,
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Volume 110,
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Volume 110,
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Volume 110,
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Volume 110,
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Volume 109,
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Volume 109,
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Volume 109,
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Volume 109,
Issue 3
Volume 109,
Issue 2
Volume 109,
Issue 1
Volume 108,
Issue 6
Volume 108,
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Volume 108,
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Volume 108,
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Volume 108,
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Volume 108,
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Volume 107,
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Volume 107,
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Volume 107,
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Volume 107,
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Volume 107,
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Volume 107,
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Volume 106,
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Volume 106,
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Volume 106,
Issue 4
Volume 106,
Issue 3
Volume 106,
Issue 2
Volume 106,
Issue 1
Volume 105,
Issue 6
Volume 105,
Issue 4
Volume 105,
Issue 3
Volume 105,
Issue 2
Volume 105,
Issue 1
Volume 104,
Issue 6
Volume 104,
Issue 5
Volume 104,
Issue 3
Volume 104,
Issue 2
Volume 104,
Issue 1
Volume 103,
Issue 6
Volume 103,
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Volume 103,
Issue 3
Volume 103,
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Volume 103,
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Volume 102,
Issue 1
Volume 101,
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Volume 101,
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Volume 101,
Issue 4
Volume 101,
Issue 1
Volume 100,
Issue 5
Volume 100,
Issue 1
Volume 99,
Issue 6
Volume 99,
Issue 5
Volume 99,
Issue 4
Volume 99,
Issue 3
Volume 99,
Issue 2
Volume 99,
Issue 1
Volume 98,
Issue 4
Volume 98,
Issue 2
Volume 98,
Issue 1
Volume 97,
Issue 1
Volume 96,
Issue 4
Volume 96,
Issue 3
Volume 96,
Issue 2
Volume 96,
Issue 1
Volume 95,
Issue 6
Volume 95,
Issue 5
Volume 95,
Issue 4
Volume 95,
Issue 3
Volume 95,
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Volume 95,
Issue 1
Volume 94,
Issue 6
Volume 94,
Issue 5
Volume 94,
Issue 4
Volume 94,
Issue 3
Volume 94,
Issue 2
Volume 94,
Issue 1
Volume 93,
Issue 6
Volume 93,
Issue 5
Volume 93,
Issue 4
Volume 93,
Issue 3
Volume 93,
Issue 2
Volume 93,
Issue 1
Volume 92,
Issue 6
Volume 92,
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Volume 92,
Issue 4
Volume 92,
Issue 3
Volume 92,
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Volume 92,
Issue 1
Volume 91,
Issue 6
Volume 91,
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Volume 91,
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Volume 91,
Issue 3
Volume 91,
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Volume 91,
Issue 1
Volume 90,
Issue 6
Volume 90,
Issue 5
Volume 90,
Issue 4
Volume 90,
Issue 3
Volume 90,
Issue 2
Volume 90,
Issue 1
Volume 89,
Issue 6
Volume 89,
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Volume 89,
Issue 4
Volume 89,
Issue 3
Volume 89,
Issue 2
Volume 89,
Issue 1
Volume 88,
Issue 6
Volume 88,
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Volume 88,
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Volume 88,
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Volume 88,
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Volume 88,
Issue 1
Volume 87,
Issue 6
Volume 87,
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Volume 87,
Issue 4
Volume 87,
Issue 3
Volume 87,
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Volume 87,
Issue 1
Volume 86,
Issue 6
Volume 86,
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Volume 86,
Issue 4
Volume 86,
Issue 3
Volume 86,
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Volume 86,
Issue 1
Volume 85,
Issue 6
Volume 85,
Issue 5
Volume 85,
Issue 4
Volume 85,
Issue 3
Volume 85,
Issue 1
Volume 84,
Issue 6
Volume 84,
Issue 5
Volume 84,
Issue 4
Volume 84,
Issue 3
Volume 84,
Issue 2
Volume 84,
Issue 1
Volume 83,
Issue 6
Volume 83,
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Volume 83,
Issue 4
Volume 83,
Issue 3
Volume 83,
Issue 2
Volume 83,
Issue 1
Volume 82,
Issue 6
Volume 82,
Issue 5
Volume 82,
Issue 4
Volume 82,
Issue 3
Volume 82,
Issue 2
Volume 82,
Issue 1
Volume 81,
Issue 6
Volume 81,
Issue 5
Volume 81,
Issue 4
Volume 81,
Issue 3
Volume 81,
Issue 2
Volume 81,
Issue 1
Volume 80,
Issue 6
Volume 80,
Issue 5
Volume 80,
Issue 4
Volume 80,
Issue 3
Volume 80,
Issue 2
Volume 80,
Issue 1
Volume 79,
Issue 6
Volume 79,
Issue 5
Volume 79,
Issue 4
Volume 79,
Issue 3
Volume 79,
Issue 2
Volume 79,
Issue 1
Volume 78,
Issue 6
Volume 78,
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Volume 78,
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Volume 78,
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Volume 78,
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Volume 78,
Issue 1
Volume 77,
Issue 6
Volume 77,
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Volume 77,
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Volume 77,
Issue 3
Volume 77,
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Volume 77,
Issue 1
Volume 76,
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Volume 76,
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Volume 76,
Issue 4
Volume 76,
Issue 3
Volume 76,
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Volume 76,
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Volume 75,
Issue 6
Volume 75,
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Volume 75,
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Volume 75,
Issue 3
Volume 75,
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Volume 75,
Issue 1
Volume 74,
Issue 6
Volume 74,
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Volume 74,
Issue 4
Volume 74,
Issue 3
Volume 74,
Issue 2
Volume 74,
Issue 1
Volume 73,
Issue 6
Volume 73,
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Volume 73,
Issue 4
Volume 73,
Issue 3
Volume 73,
Issue 2
Volume 73,
Issue 1
Volume 72,
Issue 6
Volume 72,
Issue 5
Volume 72,
Issue 4
Volume 72,
Issue 3
Volume 72,
Issue 2
Volume 72,
Issue 1
Volume 71,
Issue 6
Volume 71,
Issue 5
Volume 71,
Issue 4
Volume 71,
Issue 3
Volume 71,
Issue 2
Volume 71,
Issue 1
Volume 70,
Issue 6
Volume 70,
Issue 5
Volume 70,
Issue 4
Volume 70,
Issue 3
Volume 70,
Issue 2
Volume 70,
Issue 1
Volume 69,
Issue 6
Volume 69,
Issue 5
Volume 69,
Issue 4
Volume 69,
Issue 3
Volume 69,
Issue 2
Volume 69,
Issue 1
Volume 68,
Issue 6
Volume 68,
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Volume 68,
Issue 4
Volume 68,
Issue 3
Volume 68,
Issue 2
Volume 68,
Issue 1
Volume 67,
Issue 6
Volume 67,
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Volume 67,
Issue 4
Volume 67,
Issue 3
Volume 67,
Issue 2
Volume 67,
Issue 1
Volume 66,
Issue 6
Volume 66,
Issue 5
Volume 66,
Issue 4
Volume 66,
Issue 3
Volume 66,
Issue 2
Volume 66,
Issue 1
Volume 65,
Issue 6
Volume 65,
Issue 5
Volume 65,
Issue 4
Volume 65,
Issue 3
Volume 65,
Issue 2
Volume 65,
Issue 1
Volume 64,
Issue 6
Volume 64,
Issue 5
Volume 64,
Issue 4
Volume 64,
Issue 3
Volume 64,
Issue 2
Volume 64,
Issue 1
Volume 63,
Issue 6
Volume 63,
Issue 5
Volume 63,
Issue 4
Volume 63,
Issue 3
Volume 63,
Issue 2
Volume 63,
Issue 1
Volume 62,
Issue 6
Volume 62,
Issue 5
Volume 62,
Issue 4
Volume 62,
Issue 3
Volume 62,
Issue 2
Volume 62,
Issue 1
Volume 61,
Issue 6
Volume 61,
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Volume 61,
Issue 4
Volume 61,
Issue 3
Volume 61,
Issue 2
Volume 61,
Issue 1
Volume 60,
Issue 6
Volume 60,
Issue 5
Volume 60,
Issue 4
Volume 60,
Issue 3
Volume 60,
Issue 2
Volume 60,
Issue 1
Volume 59,
Issue 6
Volume 59,
Issue 5
Volume 59,
Issue 4
Volume 59,
Issue 3
Volume 59,
Issue 2
Volume 59,
Issue 1
Volume 58,
Issue 4
Volume 58,
Issue 3
Volume 58,
Issue 2
Volume 58,
Issue 1
Volume 57,
Issue 4
Volume 57,
Issue 3
Volume 57,
Issue 2
Volume 57,
Issue 1
Volume 56,
Issue 4
Volume 56,
Issue 3
Volume 56,
Issue 2
Volume 56,
Issue 1
Volume 55,
Issue 4
Volume 55,
Issue 3
Volume 55,
Issue 2
Volume 55,
Issue 1
Volume 54,
Issue 4
Volume 54,
Issue 3
Volume 54,
Issue 2
Volume 54,
Issue 1
Volume 53,
Issue 4
Volume 53,
Issue 3
Volume 53,
Issue 2
Volume 53,
Issue 1
Volume 52,
Issue 4
Volume 52,
Issue 3
Volume 52,
Issue 2
Volume 52,
Issue 1
Volume 51,
Issue 4
Volume 51,
Issue 3
Volume 51,
Issue 2
Volume 51,
Issue 1
Volume 50,
Issue 4
Volume 50,
Issue 3
Volume 50,
Issue 2
Volume 50,
Issue 1
Volume 49,
Issue 4
Volume 49,
Issue 3
Volume 49,
Issue 2
Volume 49,
Issue 1
Volume 48,
Issue 4
Volume 48,
Issue 3
Volume 48,
Issue 2
Volume 48,
Issue 1
Volume 47,
Issue 4
Volume 47,
Issue 3
Volume 47,
Issue 2
Volume 47,
Issue 1
Volume 46,
Issue 4
Volume 46,
Issue 3
Volume 46,
Issue 2
Volume 46,
Issue 1
Volume 45,
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Volume 45,
Issue 3
Volume 45,
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Volume 45,
Issue 1
Volume 44,
Issue 4
Volume 44,
Issue 3
Volume 44,
Issue 2
Volume 44,
Issue 1
Volume 43,
Issue 4
Volume 43,
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Volume 43,
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Volume 43,
Issue 1
Volume 42,
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Volume 42,
Issue 3
Volume 42,
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Volume 42,
Issue 1
Volume 41,
Issue 4
Volume 41,
Issue 3
Volume 41,
Issue 2
Volume 41,
Issue 1
Volume 40,
Issue 4
Volume 40,
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Volume 40,
Issue 2
Volume 40,
Issue 1
Volume 39,
Issue 4
Volume 39,
Issue 3
Volume 39,
Issue 2
Volume 39,
Issue 1
Volume 38,
Issue 4
Volume 38,
Issue 3
Volume 38,
Issue 2
Volume 38,
Issue 1
Volume 37,
Issue 4
Volume 37,
Issue 3
Volume 37,
Issue 2
Volume 37,
Issue 1
Volume 36,
Issue 4
Volume 36,
Issue 3
Volume 36,
Issue 2
Volume 36,
Issue 1
Volume 35,
Issue 4
Volume 35,
Issue 3
Volume 35,
Issue 2
Volume 35,
Issue 1
Volume 34,
Issue 4
Volume 34,
Issue 3
Volume 34,
Issue 2
Volume 34,
Issue 1
Volume 33,
Issue 4
Volume 33,
Issue 3
Volume 33,
Issue 2
Volume 33,
Issue 1
Volume 32,
Issue 4
Volume 32,
Issue 3
Volume 32,
Issue 2
Volume 32,
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Volume 31,
Issue 4
Volume 31,
Issue 3
Volume 31,
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Volume 31,
Issue 1
Volume 30,
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Volume 30,
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Volume 30,
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Volume 30,
Issue 1
Volume 29,
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Volume 29,
Issue 3
Volume 29,
Issue 2
Volume 29,
Issue 1
Volume 28,
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Volume 28,
Issue 3
Volume 28,
Issue 2
Volume 28,
Issue 1
Volume 27,
Issue 4
Volume 27,
Issue 3
Volume 27,
Issue 2
Volume 27,
Issue 1
Volume 26,
Issue 4
Volume 26,
Issue 3
Volume 26,
Issue 2
Volume 26,
Issue 1
Volume 25,
Issue 4
Volume 25,
Issue 3
Volume 25,
Issue 2
Volume 25,
Issue 1
Volume 24,
Issue 4
Volume 24,
Issue 3
Volume 24,
Issue 2
Volume 24,
Issue 1
Volume 23,
Issue 4
Volume 23,
Issue 3
Volume 23,
Issue 2
Volume 23,
Issue 1
Volume 22,
Issue 4
Volume 22,
Issue 3
Volume 22,
Issue 2
Volume 22,
Issue 1
Volume 21,
Issue 4
Volume 21,
Issue 3
Volume 21,
Issue 2
Volume 21,
Issue 1
Volume 20,
Issue 4
Volume 20,
Issue 3
Volume 20,
Issue 2
Volume 20,
Issue 1
Volume 19,
Issue 4
Volume 19,
Issue 3
Volume 19,
Issue 2
Volume 19,
Issue 1
Volume 18,
Issue 4
Volume 18,
Issue 3
Volume 18,
Issue 2
Volume 18,
Issue 1
Volume 17,
Issue 5
Volume 17,
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Volume 17,
Issue 3
Volume 17,
Issue 2
Volume 17,
Issue 1
Volume 16,
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Volume 16,
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Volume 16,
Issue 3
Volume 16,
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Volume 16,
Issue 1
Volume 15,
Issue 5
Volume 15,
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Volume 15,
Issue 3
Volume 15,
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Volume 15,
Issue 1
Volume 14,
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Volume 14,
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Volume 14,
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Volume 14,
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Volume 14,
Issue 1
Volume 13,
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Volume 13,
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Volume 13,
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Volume 13,
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Volume 13,
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Volume 12,
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Volume 12,
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Volume 12,
Issue 3
Volume 12,
Issue 2
Volume 12,
Issue 1
Volume 11,
Issue 5
Volume 11,
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Volume 11,
Issue 3
Volume 11,
Issue 2
Volume 11,
Issue 1
Volume 10,
Issue 5
Volume 10,
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Volume 10,
Issue 3
Volume 10,
Issue 2
Volume 10,
Issue 1
Volume 9,
Issue 5
Volume 9,
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Volume 9,
Issue 3
Volume 9,
Issue 2
Volume 9,
Issue 1
Volume 8,
Issue 5
Volume 8,
Issue 4
Volume 8,
Issue 3
Volume 8,
Issue 2
Volume 8,
Issue 1
Volume 7,
Issue 5
Volume 7,
Issue 4
Volume 7,
Issue 3
Volume 7,
Issue 2
Volume 7,
Issue 1
Volume 6,
Issue 5
Volume 6,
Issue 4
Volume 6,
Issue 3
Volume 6,
Issue 2
Volume 6,
Issue 1
Volume 5,
Issue 5
Volume 5,
Issue 4
Volume 5,
Issue 3
Volume 5,
Issue 2
Volume 5,
Issue 1
Volume 4,
Issue 5
Volume 4,
Issue 4
Volume 4,
Issue 3
Volume 4,
Issue 2
Volume 4,
Issue 1
Volume 3,
Issue 5
Volume 3,
Issue 4
Volume 3,
Issue 3
Volume 3,
Issue 2
Volume 3,
Issue 1
Volume 2,
Issue 5
Volume 2,
Issue 4
Volume 2,
Issue 3
Volume 2,
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Volume 2,
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Volume 1,
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Volume 1,
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Volume 1,
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Volume 1,
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Volume 1,
Issue 1
>
Table of contents
Catalysis design: from Ti-bis(enolato-imino) to Ti-bis(enolato-azo) in living olefin polymerization at DFT level
Giammarino, Gaetano
/ Villani, Vincenzo
et al.
| 2016
Hydrazine decomposition on a small platinum cluster: the role of $ N_{2} $$ H_{5} $ intermediate
Pelegrini, Marina
/ Parreira, Renato L. T.
/ Ferrão, Luiz F. A.
et al.
| 2016
Bond breaking in stretched molecules: multi-reference methods versus density functional theory
Kedziora, Gary S.
/ Barr, Stephen A.
/ Berry, Rajiv
et al.
| 2016
Effects of single water molecule on proton transfer reaction in uracil dimer cation
Tachikawa, Hiroto
et al.
| 2016
Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study
Suárez, Javier Amaya
/ Plata, José J.
/ Márquez, Antonio M.
et al.
| 2016
The electronic states of the neutral vacancy in diamond: a quantum mechanical approach
Zelferino, Alessandro
/ Salustro, Simone
/ Baima, Jacopo
et al.
| 2016
Semiconducting and optical properties of selected binary compounds by linear response DFT+U and hybrid functional methods
Gaspari, Roberto
/ Labat, Frédéric
/ Manna, Liberato
et al.
| 2016
A force field for mackinawite surface simulations in an aqueous environment
Terranova, Umberto
/ de Leeuw, Nora H.
et al.
| 2016
Computational design of cucurbituril-acene hybrids for the optical detection of cesium ions: DFT and TD-DFT studies
Pichierri, Fabio
et al.
| 2016
Singlet–triplet excitation energies of substituted phenyl cations: a G4(MP2) and G4 theoretical study
Rayne, Sierra
/ Forest, Kaya
et al.
| 2016
A computational UV–Vis spectroscopic study of the chemical speciation of 2-mercaptobenzothiazole corrosion inhibitor in aqueous solution
Galvão, Tiago L. P.
/ Kuznetsova, Alena
/ Gomes, José R. B.
et al.
| 2016
Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations
Delle Piane, Massimo
/ Corno, Marta
/ Ugliengo, Piero
et al.
| 2016
Theoretical investigation on the reaction mechanism and kinetics of benzyl alcohol with OH radical
Sun, Cuihong
/ Lv, Liqiang
/ Zhang, Shaowen
et al.
| 2016
Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulations
Chiatti, Fabio
/ Delle Piane, Massimo
/ Ugliengo, Piero
et al.
| 2016
1
Reaction dynamics of
CO
2
in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA)
Ma, Changru
/ Pietrucci, Fabio
/ Andreoni, Wanda
et al.
| 2016
Quantitative structure–activity relationships to predict sweet and non-sweet tastes
Rojas, Cristian
/ Ballabio, Davide
/ Consonni, Viviana
et al.
| 2016
Theoretical studies on the hydrolysis mechanism of acetamiprid
Si, Huan
/ Zhang, Chaoqing
/ Luo, Xiaoling
et al.
| 2016
Implications of the complete basis set limit in valence bond theory: a case study of molecular hydrogen
Duke, Brian J.
/ Havenith, Remco W. A.
et al.
| 2016
Adsorption mechanisms of lithium oxides ($ Li_{x} $$ O_{2} $) on N-doped graphene: a density functional theory study with implications for lithium–air batteries
Lee, Ji Hye
/ Kang, Sung Gu
/ Kim, Il Tae
et al.
| 2016
Intermolecular perturbation in the self-assembly of melamine
Petelski, A. N.
/ Duarte, Darío J. R.
/ Pamies, S. C.
et al.
| 2016
Insights into the use of $ Au_{19} $Cu and $ Au_{19} $Pd clusters for adsorption of trivalent arsenic
Cortés-Arriagada, Diego
/ Toro-Labbé, Alejandro
et al.
| 2016
Reparameterization of 12-6 Lennard-Jones potentials based on quantum mechanism results for novel tetrahedral $ N_{4} $ ($ T_{d} $) explosives
Zhu, S. S.
/ Xu, T.
/ Yin, S. W.
et al.
| 2016
Difluorodiazirine ($ CF_{2} $$ N_{2} $): a quantum mechanical study of the electron density and of the electrostatic potential in the ground and excited electronic states
Terrabuio, Luiz Alberto
/ Haiduke, Roberto Luiz Andrade
/ Matta, Chérif F.
et al.
| 2016
Computational study of the influence of the π-bridge conjugation order of novel molecular derivatives of coumarins for dye-sensitized solar cells using DFT
Soto-Rojo, Rody
/ Baldenebro-López, Jesús
/ Glossman-Mitnik, Daniel
et al.
| 2016
Optimizing link atom parameters for DNA QM/MM simulations
Hitzenberger, Manuel
/ Ratanasak, Manussada
/ Parasuk, Vudhichai
et al.
| 2016
A topological analysis of the bonding in [$ M_{2} $(CO)10] and [$ M_{3} $(μ-H)3(CO)12] complexes (M = Mn, Tc, Re)
Van der Maelen, Juan F.
/ Cabeza, Javier A.
et al.
| 2016
On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds
Alipour, Mojtaba
et al.
| 2016
Studying the binding mechanisms of veratryl alcohol to P. chrysosporium lignin peroxidase: insights from theoretical approaches
Recabarren, Rodrigo
/ Fuenzalida-Valdivia, Isabel
/ Alzate-Morales, Jans
et al.
| 2016
Theoretical studies on the mechanism of excited-state intramolecular proton transfer in 1,8-dihydroxydibenzo[a,c]phenazine
Zhang, Jinglai
/ Li, Yuanyuan
/ Guo, Xugeng
et al.
| 2016
Stability of transient $ Cu^{+} $Aβ (1–16) species and influence of coordination and peptide configuration on superoxide formation
Mirats, Andrea
/ Alí-Torres, Jorge
/ Rodríguez-Santiago, Luis
et al.
| 2016
Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effects
Marazzi, Marco
/ Gattuso, Hugo
/ Monari, Antonio
et al.
| 2016
On the equivalence of radial potential models for diatomic molecules
Ovando, G.
/ Peña, J. J.
/ Morales, J.
et al.
| 2016
On the thermodynamic stability of the intermolecular association between Lewis acids and Lewis bases: a DFT study
Becerra, Marcos
/ Real-Enriquez, Misael
/ Espinosa-Gavilanes, Carlos
et al.
| 2016
Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme
Lacivita, Valentina
/ Rérat, Michel
/ Orlando, Roberto
et al.
| 2016
Investigation on the chemical active sites of copper nanoclusters as nanocatalyst for the adsorption of acetylene: calibration of DFT method and basis set
Farmanzadeh, Davood
/ Abdollahi, Tahereh
et al.
| 2016
Mechanism studies of the chemoselective ring opening of N-tosyl aziridines with aldehydes catalyzed by an N-heterocyclic carbene under aerobic conditions
Liu, Chunhui
/ Han, Peilin
/ Liu, Yankai
et al.
| 2016
Non-Born–Oppenheimer electron, nuclear and nuclear–electron second-order density matrices for exactly solvable four-particle model system
Ludeña, E. V.
/ Iza, P.
/ Cornejo, M.
et al.
| 2016
Reaction dynamics of $$\hbox {CO}_2$$ in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA)
Ma, Changru
/ Pietrucci, Fabio
/ Andreoni, Wanda
et al.
| 2016