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APPLICATION OF A DYNAMIC METHOD OF MINIMIZATION IN THE STUDY OF REACTION SURFACES
被引:15
作者
:
SMITH, CM
论文数:
0
引用数:
0
h-index:
0
SMITH, CM
机构
:
来源
:
THEORETICA CHIMICA ACTA
|
1988年
/ 74卷
/ 02期
关键词
:
D O I
:
10.1007/BF00528319
中图分类号
:
O64 [物理化学(理论化学)、化学物理学];
学科分类号
:
070304 ;
081704 ;
摘要
:
引用
收藏
页码:85 / 99
页数:15
相关论文
共 14 条
[1]
ON FINDING TRANSITION-STATES
[J].
CERJAN, CJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720
CERJAN, CJ
;
MILLER, WH
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720
MILLER, WH
.
JOURNAL OF CHEMICAL PHYSICS,
1981,
75
(06)
:2800
-2806
[2]
MINIMIZATION OF POLYPEPTIDE ENERGY .11. METHOD OF GENTLEST ASCENT
[J].
CRIPPEN, GM
论文数:
0
引用数:
0
h-index:
0
CRIPPEN, GM
;
SCHERAGA, HA
论文数:
0
引用数:
0
h-index:
0
SCHERAGA, HA
.
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS,
1971,
144
(02)
:462
-&
[3]
A FORMULATION OF REACTION COORDINATE
[J].
FUKUI, K
论文数:
0
引用数:
0
h-index:
0
FUKUI, K
.
JOURNAL OF PHYSICAL CHEMISTRY,
1970,
74
(23)
:4161
-&
[4]
HALL GG, 1985, J MOL STRUCT THEOCHE, V123, P179
[5]
GRADIENT EXTREMALS
[J].
HOFFMAN, DK
论文数:
0
引用数:
0
h-index:
0
机构:
IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
HOFFMAN, DK
;
NORD, RS
论文数:
0
引用数:
0
h-index:
0
机构:
IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
NORD, RS
;
RUEDENBERG, K
论文数:
0
引用数:
0
h-index:
0
机构:
IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
RUEDENBERG, K
.
THEORETICA CHIMICA ACTA,
1986,
69
(04)
:265
-279
[6]
SYSTEMATIC DETERMINATION OF MCSCF EQUILIBRIUM AND TRANSITION STRUCTURES AND REACTION PATHS
[J].
JENSEN, HJA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO 3,NORWAY
UNIV OSLO,DEPT CHEM,OSLO 3,NORWAY
JENSEN, HJA
;
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO 3,NORWAY
UNIV OSLO,DEPT CHEM,OSLO 3,NORWAY
JORGENSEN, P
;
HELGAKER, T
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO 3,NORWAY
UNIV OSLO,DEPT CHEM,OSLO 3,NORWAY
HELGAKER, T
.
JOURNAL OF CHEMICAL PHYSICS,
1986,
85
(07)
:3917
-3929
[7]
A GRADIENT EXTREMAL WALKING ALGORITHM
[J].
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
JORGENSEN, P
;
JENSEN, HJA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
JENSEN, HJA
;
HELGAKER, T
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
HELGAKER, T
.
THEORETICA CHIMICA ACTA,
1988,
73
(01)
:55
-65
[8]
EFFICIENT DETERMINATION AND CHARACTERIZATION OF TRANSITION-STATES USING ABINITIO METHODS
[J].
KOMORNICKI, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
KOMORNICKI, A
;
ISHIDA, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
ISHIDA, K
;
MOROKUMA, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
MOROKUMA, K
;
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
DITCHFIELD, R
;
CONRAD, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
CONRAD, M
.
CHEMICAL PHYSICS LETTERS,
1977,
45
(03)
:595
-602
[9]
AN EFFICIENT ALGORITHM FOR THE APPROXIMATE LOCATION OF TRANSITION STRUCTURES IN A DIABATIC SURFACE FORMALISM
[J].
MCDOUALL, JJW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BOLOGNA,IST CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
UNIV BOLOGNA,IST CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
MCDOUALL, JJW
;
ROBB, MA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BOLOGNA,IST CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
UNIV BOLOGNA,IST CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
ROBB, MA
;
BERNARDI, F
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BOLOGNA,IST CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
UNIV BOLOGNA,IST CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
BERNARDI, F
.
CHEMICAL PHYSICS LETTERS,
1986,
129
(06)
:595
-602
[10]
STRUCTURE OF TRANSITION-STATES IN ORGANIC REACTIONS - GENERAL THEORY AND AN APPLICATION TO CYCLOBUTENE-BUTADIENE ISOMERIZATION USING A SEMIEMPIRICAL MOLECULAR-ORBITAL METHOD
[J].
MCIVER, JW
论文数:
0
引用数:
0
h-index:
0
MCIVER, JW
;
KOMORNIC.A
论文数:
0
引用数:
0
h-index:
0
KOMORNIC.A
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1972,
94
(08)
:2625
-&
←
1
2
→
共 14 条
[1]
ON FINDING TRANSITION-STATES
[J].
CERJAN, CJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720
CERJAN, CJ
;
MILLER, WH
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720
MILLER, WH
.
JOURNAL OF CHEMICAL PHYSICS,
1981,
75
(06)
:2800
-2806
[2]
MINIMIZATION OF POLYPEPTIDE ENERGY .11. METHOD OF GENTLEST ASCENT
[J].
CRIPPEN, GM
论文数:
0
引用数:
0
h-index:
0
CRIPPEN, GM
;
SCHERAGA, HA
论文数:
0
引用数:
0
h-index:
0
SCHERAGA, HA
.
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS,
1971,
144
(02)
:462
-&
[3]
A FORMULATION OF REACTION COORDINATE
[J].
FUKUI, K
论文数:
0
引用数:
0
h-index:
0
FUKUI, K
.
JOURNAL OF PHYSICAL CHEMISTRY,
1970,
74
(23)
:4161
-&
[4]
HALL GG, 1985, J MOL STRUCT THEOCHE, V123, P179
[5]
GRADIENT EXTREMALS
[J].
HOFFMAN, DK
论文数:
0
引用数:
0
h-index:
0
机构:
IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
HOFFMAN, DK
;
NORD, RS
论文数:
0
引用数:
0
h-index:
0
机构:
IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
NORD, RS
;
RUEDENBERG, K
论文数:
0
引用数:
0
h-index:
0
机构:
IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
RUEDENBERG, K
.
THEORETICA CHIMICA ACTA,
1986,
69
(04)
:265
-279
[6]
SYSTEMATIC DETERMINATION OF MCSCF EQUILIBRIUM AND TRANSITION STRUCTURES AND REACTION PATHS
[J].
JENSEN, HJA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO 3,NORWAY
UNIV OSLO,DEPT CHEM,OSLO 3,NORWAY
JENSEN, HJA
;
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO 3,NORWAY
UNIV OSLO,DEPT CHEM,OSLO 3,NORWAY
JORGENSEN, P
;
HELGAKER, T
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO 3,NORWAY
UNIV OSLO,DEPT CHEM,OSLO 3,NORWAY
HELGAKER, T
.
JOURNAL OF CHEMICAL PHYSICS,
1986,
85
(07)
:3917
-3929
[7]
A GRADIENT EXTREMAL WALKING ALGORITHM
[J].
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
JORGENSEN, P
;
JENSEN, HJA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
JENSEN, HJA
;
HELGAKER, T
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
HELGAKER, T
.
THEORETICA CHIMICA ACTA,
1988,
73
(01)
:55
-65
[8]
EFFICIENT DETERMINATION AND CHARACTERIZATION OF TRANSITION-STATES USING ABINITIO METHODS
[J].
KOMORNICKI, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
KOMORNICKI, A
;
ISHIDA, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
ISHIDA, K
;
MOROKUMA, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
MOROKUMA, K
;
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
DITCHFIELD, R
;
CONRAD, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
CONRAD, M
.
CHEMICAL PHYSICS LETTERS,
1977,
45
(03)
:595
-602
[9]
AN EFFICIENT ALGORITHM FOR THE APPROXIMATE LOCATION OF TRANSITION STRUCTURES IN A DIABATIC SURFACE FORMALISM
[J].
MCDOUALL, JJW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BOLOGNA,IST CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
UNIV BOLOGNA,IST CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
MCDOUALL, JJW
;
ROBB, MA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BOLOGNA,IST CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
UNIV BOLOGNA,IST CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
ROBB, MA
;
BERNARDI, F
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BOLOGNA,IST CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
UNIV BOLOGNA,IST CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
BERNARDI, F
.
CHEMICAL PHYSICS LETTERS,
1986,
129
(06)
:595
-602
[10]
STRUCTURE OF TRANSITION-STATES IN ORGANIC REACTIONS - GENERAL THEORY AND AN APPLICATION TO CYCLOBUTENE-BUTADIENE ISOMERIZATION USING A SEMIEMPIRICAL MOLECULAR-ORBITAL METHOD
[J].
MCIVER, JW
论文数:
0
引用数:
0
h-index:
0
MCIVER, JW
;
KOMORNIC.A
论文数:
0
引用数:
0
h-index:
0
KOMORNIC.A
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1972,
94
(08)
:2625
-&
←
1
2
→