相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Ab Initio Based Surface-Hopping Dynamics Study on Ultrafast Internal Conversion in Cyclopropanone
Ganglong Cui et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions
Orlando Acevedo et al.
ACCOUNTS OF CHEMICAL RESEARCH (2010)
Electronic spectra of coumarin-151 in polar solvents: Linear response free energy approach
Shinji Aono et al.
CHEMICAL PHYSICS LETTERS (2010)
P450 Enzymes: Their Structure, Reactivity, and Selectivity-Modeled by QM/MM Calculations
Sason Shaik et al.
CHEMICAL REVIEWS (2010)
Insights into mechanistic photochemistry of urea
Ganglong Cui et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Conical intersections of free energy surfaces in solution: Effect of electron correlation on a protonated Schiff base in methanol solution
Toshifumi Mori et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Conical Intersection Is Responsible for the Fluorescence Disappearance below 365 nm in Cyclopropanone
Ganglong Cui et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
The Conical Intersection Dominates the Generation of Tropospheric Hydroxyl Radicals from NO2 and H2O
Qiu Fang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media
Matthias Ruckenbauer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level
Irene Conti et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
How Drug Photodegradation Studies Led to the Promise of New Therapies and Some Fundamental Carbanion Reaction Dynamics along the Way
Gonzalo Cosa et al.
ACCOUNTS OF CHEMICAL RESEARCH (2009)
QM/MM Methods for Biomolecular Systems
Hans Martin Senn et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
DNA Excited-State Dynamics: From Single Bases to the Double Helix
Chris T. Middleton et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2009)
Excited state reactions in fluorescent proteins
Stephen R. Meech
CHEMICAL SOCIETY REVIEWS (2009)
Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method
Xiancheng Zeng et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations
Shilu Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde
Luca De Vico et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
Hao Hu et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)
Photophysics, photochemistry and photobiology of curcumin: Studies from organic solutions, bio-mimetics and living cells
K. Indira Priyadarsini
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS (2009)
Mechanism of Cdc25B Phosphatase with the Small Molecule Substrate p-Nitrophenyl Phosphate from QM/MM-MFEP Calculations
Jerry M. Parks et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics
Aaron M. Virshup et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Ab initio determination of dark structures in radiationless transitions for aromatic carbonyl compounds
Wei-Hai Fang
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods
Hao Hu et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface
Hao Hu et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process:: Fractional electron approach
Xiancheng Zeng et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Searching for conical intersections of potential energy surfaces with the ONIOM method: Application to previtamin D
Michael J. Bearpark et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding
Jerry M. Parks et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Optimizing conical intersections without derivative coupling vectors: Application to multistate multireference second-order perturbation theory (MS-CASPT2)
Benjamin G. Levine et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Mechanism of OMP Decarboxylation in Orotidine 5′-Monophosphate Decarboxylase
Hao Hu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Arginine52 controls the photoisomerization process in photoactive yellow protein
Gerrit Groenhof et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Photochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole-pyridine complex
Zhenggang Lan et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)
Base sequence and higher-order structure induce the complex excited-state dynamics in DNA
Nina K. Schwalb et al.
SCIENCE (2008)
Comparison of algorithms for conical intersection optimisation using semiempirical methods
Thomas W. Keal et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
Antibiotic deactivation by a dizinc β-lactamase:: Mechanistic insights from QM/MM and DFT studies
Dingguo Xu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Photoinduced multi-mode quantum dynamics of pyrrole at the 1πσ*-S0 conical intersections
Zhenggang Lan et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2007)
Location of conical intersections in solution using a sequential quantum mechanics/molecular dynamics method
Aurora Munoz Losa et al.
CHEMICAL PHYSICS LETTERS (2007)
Solvent effect on conical intersections in excited-state 9H-adenine: Radiationless decay mechanism in polar solvent
Shohei Yamazaki et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
QM/MM minimum free-energy path: Methodology and application to triosephosphate isomerase
Hao Hu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Thymine dimerization in DNA is an ultrafast photoreaction
Wolfgang J. Schreier et al.
SCIENCE (2007)
QM/MM: what have we learned, where are we, and where do we go from here?
Hai Lin et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
Isomerization through conical intersections
Benjamin G. Levine et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2007)
QM/MM studies of enzymes
Hans Martin Senn et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2007)
Conical intersections in thymine
Serhiy Perun et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
The color of rhodopsins at the ab initio multiconfigurational perturbation theory resolution
Pedro B. Coto et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)
Excited-state properties and environmental effects for protonated Schiff bases: A theoretical study
Adelia J. A. Aquino et al.
CHEMPHYSCHEM (2006)
Mechanisms and free energies of enzymatic reactions
Jiali Gao et al.
CHEMICAL REVIEWS (2006)
Photophysics and photochemistry of pterins in aqueous solution
Carolina Lorente et al.
ACCOUNTS OF CHEMICAL RESEARCH (2006)
Nuclear quantum effects on an enzyme-catalyzed reaction with reaction path potential: Proton transfer in triosephosphate isomerase
ML Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Conical intersections in solution: non-equilibrium versus equilibrium solvation
R Spezia et al.
MOLECULAR PHYSICS (2006)
Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions
E Rosta et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Insights for light-driven molecular devices from ab initio multiple spawning excited-state dynamics of organic and biological chromophores
TJ Martínez
ACCOUNTS OF CHEMICAL RESEARCH (2006)
Locating the lowest free-energy point on conical intersection in polar solvent:: Reference interaction site model self-consistent field study of ethylene and CH2NH2+ -: art. no. 114510
S Yamazaki et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Generalized hybrid orbital (GHO) method for combining ab initio Hartree-Fock wave functions with molecular mechanics
JZ Pu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation
IF Galván et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Efficient deactivation of a model base pair via excited-state hydrogen transfer
T Schultz et al.
SCIENCE (2004)
Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method
ML Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations
ZY Lu et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Conical intersection dynamics in solution: the chromophore of Green Fluorescent Protein
A Toniolo et al.
FARADAY DISCUSSIONS (2004)
Environmental effects on a conical intersection: A model study
I Burghardt et al.
FARADAY DISCUSSIONS (2004)
Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautornerase
GA Cisneros et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Probing the rhodopsin cavity with reduced retinal models at the CASPT2//CASSCF/AMBER level of theory
N Ferré et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Conical intersections in solution:: A QM/MM study using floating occupation semiempirical configuration interaction wave functions
A Toniolo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation
IF Galvan et al.
COMPUTER PHYSICS COMMUNICATIONS (2003)
The role and perspective of a initio molecular dynamics in the study of biological systems
P Carloni et al.
ACCOUNTS OF CHEMICAL RESEARCH (2002)
Optimization of conical intersections with floating occupation semiempirical configuration interaction wave functions
A Toniolo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method
N Ferré et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations
A Laio et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Excited-state hydrogen detachment and hydrogen transfer driven by repulsive (1)pi sigma* states: A new paradigm for nonradiative decay in aromatic biomolecules
AL Sobolewski et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
Conical intersections: The new conventional wisdom
DR Yarkony
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method
Q Cui et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
How is the active site of enolase organized to catalyze two different reaction steps?
HY Liu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Semiclassical description of nonadiabatic quantum dynamics:: Application to the S1-S2 conical intersection in pyrazine
M Thoss et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Ab initio multiple spawning:: Photochemistry from first principles quantum molecular dynamics
M Ben-Nun et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface
YK Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyanines
A Sanchez-Galvez et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
分享论文
