Non-adiabatic reactions: general discussion

被引:17
作者
Althorpe, Stuart C.
Ananth, Nandini
Angulo, Gonzalo
Astumian, Raymond Dean
Beniwal, Vijay
Blumberger, Jochen
Bolhuis, Peter G.
Ensing, Bernd
Glowacki, David R.
Habershon, Scott
Hammes-Schiffer, Sharon
Hele, Timothy J. H.
Makri, Nancy
Manolopoulos, David E.
McKemmish, Laura K.
Miller, Thomas F., III
Miller, William H.
Mulholland, Adrian J.
Nekipelova, Tatiana
Pollak, Eli
Richardson, Jeremy O.
Richter, Martin
Chowdhury, Priyadarshi Roy
Shalashilin, Dmitry
Szabla, Rafal
机构
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
相关论文
共 51 条
[1]   Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function [J].
Abedi, Ali ;
Maitra, Neepa T. ;
Gross, E. K. U. .
PHYSICAL REVIEW LETTERS, 2010, 105 (12)
[2]   Nuclear quantum effects and enzyme dynamics in dihydrofolate reductase catalysis [J].
Agarwal, PK ;
Billeter, SR ;
Hammes-Schiffer, S .
JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (12) :3283-3293
[3]   Theoretical Analysis of Proton Relays in Electrochemical Proton-Coupled Electron Transfer [J].
Auer, Benjamin ;
Fernandez, Laura E. ;
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 ;
Lan, Zhenggang ;
Crespo-Otero, Rachel ;
Szymczak, Jaroslaw J. ;
Lischka, Hans ;
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 ;
HELM, L ;
LUDI, A ;
MERBACH, AE .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (02) :312-317
[6]   Pseudo-Jahn-Teller Effect-A Two-State Paradigm in Formation, Deformation, and Transformation of Molecular Systems and Solids [J].
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 ;
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 ;
Sprik, M .
JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (14) :6793-6804
[9]   Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes [J].
Cotton, Stephen J. ;
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]