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Non-adiabatic reactions: general discussion
被引:17
作者
:
Althorpe, Stuart C.
论文数:
0
引用数:
0
h-index:
0
Althorpe, Stuart C.
Ananth, Nandini
论文数:
0
引用数:
0
h-index:
0
Ananth, Nandini
Angulo, Gonzalo
论文数:
0
引用数:
0
h-index:
0
Angulo, Gonzalo
Astumian, Raymond Dean
论文数:
0
引用数:
0
h-index:
0
Astumian, Raymond Dean
Beniwal, Vijay
论文数:
0
引用数:
0
h-index:
0
Beniwal, Vijay
Blumberger, Jochen
论文数:
0
引用数:
0
h-index:
0
Blumberger, Jochen
Bolhuis, Peter G.
论文数:
0
引用数:
0
h-index:
0
Bolhuis, Peter G.
Ensing, Bernd
论文数:
0
引用数:
0
h-index:
0
Ensing, Bernd
Glowacki, David R.
论文数:
0
引用数:
0
h-index:
0
Glowacki, David R.
Habershon, Scott
论文数:
0
引用数:
0
h-index:
0
Habershon, Scott
Hammes-Schiffer, Sharon
论文数:
0
引用数:
0
h-index:
0
Hammes-Schiffer, Sharon
Hele, Timothy J. H.
论文数:
0
引用数:
0
h-index:
0
Hele, Timothy J. H.
Makri, Nancy
论文数:
0
引用数:
0
h-index:
0
Makri, Nancy
Manolopoulos, David E.
论文数:
0
引用数:
0
h-index:
0
Manolopoulos, David E.
McKemmish, Laura K.
论文数:
0
引用数:
0
h-index:
0
McKemmish, Laura K.
Miller, Thomas F., III
论文数:
0
引用数:
0
h-index:
0
Miller, Thomas F., III
Miller, William H.
论文数:
0
引用数:
0
h-index:
0
Miller, William H.
Mulholland, Adrian J.
论文数:
0
引用数:
0
h-index:
0
Mulholland, Adrian J.
Nekipelova, Tatiana
论文数:
0
引用数:
0
h-index:
0
Nekipelova, Tatiana
Pollak, Eli
论文数:
0
引用数:
0
h-index:
0
Pollak, Eli
Richardson, Jeremy O.
论文数:
0
引用数:
0
h-index:
0
Richardson, Jeremy O.
Richter, Martin
论文数:
0
引用数:
0
h-index:
0
Richter, Martin
Chowdhury, Priyadarshi Roy
论文数:
0
引用数:
0
h-index:
0
Chowdhury, Priyadarshi Roy
Shalashilin, Dmitry
论文数:
0
引用数:
0
h-index:
0
Shalashilin, Dmitry
Szabla, Rafal
论文数:
0
引用数:
0
h-index:
0
Szabla, Rafal
机构
:
来源
:
FARADAY DISCUSSIONS
|
2016年
/ 195卷
基金
:
英国工程与自然科学研究理事会;
英国生物技术与生命科学研究理事会;
关键词
:
COUPLED ELECTRON-TRANSFER;
DIHYDROFOLATE-REDUCTASE CATALYSIS;
RU2+/RU3+ REDOX REACTION;
TRANSITION-STATE THEORY;
MOLECULAR-DYNAMICS;
SELF-EXCHANGE;
AB-INITIO;
SOYBEAN LIPOXYGENASE;
ENZYME DYNAMICS;
SINGLET FISSION;
D O I
:
10.1039/c6fd90078j
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:311 / 344
页数:34
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←
1
2
3
4
5
6
→
共 51 条
[1]
Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function
[J].
Abedi, Ali
论文数:
0
引用数:
0
h-index:
0
机构:
Max Planck Inst Mikrostrukturphys, D-06120 Halle, Germany
Max Planck Inst Mikrostrukturphys, D-06120 Halle, Germany
Abedi, Ali
;
Maitra, Neepa T.
论文数:
0
引用数:
0
h-index:
0
机构:
CUNY Hunter Coll, Dept Phys & Astron, New York, NY 10065 USA
Max Planck Inst Mikrostrukturphys, D-06120 Halle, Germany
Maitra, Neepa T.
;
Gross, E. K. U.
论文数:
0
引用数:
0
h-index:
0
机构:
Max Planck Inst Mikrostrukturphys, D-06120 Halle, Germany
Max Planck Inst Mikrostrukturphys, D-06120 Halle, Germany
Gross, E. K. U.
.
PHYSICAL REVIEW LETTERS,
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[2]
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[J].
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论文数:
0
引用数:
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h-index:
0
机构:
Penn State Univ, Dept Chem, Davey Lab 152, University Pk, PA 16802 USA
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;
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论文数:
0
引用数:
0
h-index:
0
机构:
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Penn State Univ, Dept Chem, Davey Lab 152, University Pk, PA 16802 USA
Billeter, SR
;
Hammes-Schiffer, S
论文数:
0
引用数:
0
h-index:
0
机构:
Penn State Univ, Dept Chem, Davey Lab 152, University Pk, PA 16802 USA
Penn State Univ, Dept Chem, Davey Lab 152, University Pk, PA 16802 USA
Hammes-Schiffer, S
.
JOURNAL OF PHYSICAL CHEMISTRY B,
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106
(12)
:3283
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[3]
Theoretical Analysis of Proton Relays in Electrochemical Proton-Coupled Electron Transfer
[J].
Auer, Benjamin
论文数:
0
引用数:
0
h-index:
0
机构:
Penn State Univ, Dept Chem, University Pk, PA 16802 USA
Penn State Univ, Dept Chem, University Pk, PA 16802 USA
Auer, Benjamin
;
Fernandez, Laura E.
论文数:
0
引用数:
0
h-index:
0
机构:
Penn State Univ, Dept Chem, University Pk, PA 16802 USA
Penn State Univ, Dept Chem, University Pk, PA 16802 USA
Fernandez, Laura E.
;
Hammes-Schiffer, Sharon
论文数:
0
引用数:
0
h-index:
0
机构:
Penn State Univ, Dept Chem, University Pk, PA 16802 USA
Penn State Univ, Dept Chem, University Pk, PA 16802 USA
Hammes-Schiffer, Sharon
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
2011,
133
(21)
:8282
-8292
[4]
Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine
[J].
Barbatti, Mario
论文数:
0
引用数:
0
h-index:
0
机构:
Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
Barbatti, Mario
;
Lan, Zhenggang
论文数:
0
引用数:
0
h-index:
0
机构:
Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China
Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
Lan, Zhenggang
;
Crespo-Otero, Rachel
论文数:
0
引用数:
0
h-index:
0
机构:
Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
Crespo-Otero, Rachel
;
Szymczak, Jaroslaw J.
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Basel, Dept Chem, CH-4056 Basel, Switzerland
Univ Vienna, Inst Theoret Chem, A-1090 Vienna, Austria
Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
Szymczak, Jaroslaw J.
;
Lischka, Hans
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Vienna, Inst Theoret Chem, A-1090 Vienna, Austria
Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 USA
Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
Lischka, Hans
;
Thiel, Walter
论文数:
0
引用数:
0
h-index:
0
机构:
Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
Thiel, Walter
.
JOURNAL OF CHEMICAL PHYSICS,
2012,
137
(22)
[5]
DIRECT MEASUREMENT OF A PROMINENT OUTER-SPHERE ELECTRON SELF-EXCHANGE - KINETIC-PARAMETERS FOR THE HEXAAQUARUTHENIUM(II)/(III) COUPLE DETERMINED BY O-17 AND RU-99 NMR
[J].
BERNHARD, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BERN,INST ANORGAN CHEM,FREIESTR 3,CH-3012 BERN,SWITZERLAND
BERNHARD, P
;
HELM, L
论文数:
0
引用数:
0
h-index:
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机构:
UNIV BERN,INST ANORGAN CHEM,FREIESTR 3,CH-3012 BERN,SWITZERLAND
HELM, L
;
LUDI, A
论文数:
0
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h-index:
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LUDI, A
;
MERBACH, AE
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0
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h-index:
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UNIV BERN,INST ANORGAN CHEM,FREIESTR 3,CH-3012 BERN,SWITZERLAND
MERBACH, AE
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1985,
107
(02)
:312
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[6]
Pseudo-Jahn-Teller Effect-A Two-State Paradigm in Formation, Deformation, and Transformation of Molecular Systems and Solids
[J].
Bersuker, Isaac B.
论文数:
0
引用数:
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h-index:
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机构:
Univ Texas Austin, Dept Chem & Biochem, Inst Theoret Chem, Austin, TX 78712 USA
Univ Texas Austin, Dept Chem & Biochem, Inst Theoret Chem, Austin, TX 78712 USA
Bersuker, Isaac B.
.
CHEMICAL REVIEWS,
2013,
113
(03)
:1351
-1390
[7]
Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction
[J].
Blumberger, J
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
Blumberger, J
;
Sprik, M
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
Sprik, M
.
THEORETICAL CHEMISTRY ACCOUNTS,
2006,
115
(2-3)
:113
-126
[8]
Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction:: The Marcus perspective
[J].
Blumberger, J
论文数:
0
引用数:
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h-index:
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Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
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Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
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JOURNAL OF PHYSICAL CHEMISTRY B,
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109
(14)
:6793
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Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes
[J].
Cotton, Stephen J.
论文数:
0
引用数:
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h-index:
0
机构:
Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
Cotton, Stephen J.
;
Miller, William H.
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
Miller, William H.
.
JOURNAL OF CHEMICAL PHYSICS,
2013,
139
(23)
[10]
Glowacki DR, 2012, NAT CHEM, V4, P169, DOI [10.1038/NCHEM.1244, 10.1038/nchem.1244]
←
1
2
3
4
5
6
→