Related references
Note: Only part of the references are listed.Deciphering Time Scale Hierarchy in Reaction Networks
Yutaka Nagahata et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways
Lee-Ping Wang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Contrasting ring-opening propensities in UV-excited α-pyrone and coumarin
Daniel Murdock et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary Amine Organocatalyst: Experimental and Computational Studies
Shin A. Moteki et al.
CHEMISTRY-AN ASIAN JOURNAL (2015)
Heuristics-Guided Exploration of Reaction Mechanisms
Maike Bergeler et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Single-Ended Transition State Finding with the Growing String Method
Paul M. Zimmerman
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
The Biginelli Reaction Is a Urea-Catalyzed Organocatalytic Multicomponent Reaction
Maneeporn Puripat et al.
JOURNAL OF ORGANIC CHEMISTRY (2015)
Revisiting the Passerini Reaction Mechanism: Existence of the Nitrilium, Organocatalysis of Its Formation, and Solvent Effect
Romain Ramozzi et al.
JOURNAL OF ORGANIC CHEMISTRY (2015)
Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement
Yosuke Sumiya et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Reactivity of Gold Clusters in the Regime of Structural Fluxionality
Min Gao et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Reaction Mechanism of the Anomalous Formal Nucleophilic Borylation of Organic Halides with Silylborane: Combined Theoretical and Experimental Studies
Ryohei Uematsu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
The Mechanism of Iron(II)-Catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: Density Functional Theory and Artificial Force-Induced Reaction Study
W. M. C. Sameera et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry
Satoshi Maeda et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Reaction sampling and reactivity prediction using the stochastic surface walking method
Xiao-Jie Zhang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Exploration of minimum energy conical intersection structures of small polycyclic aromatic hydrocarbons: toward an understanding of the size dependence of fluorescence quantum yields
Yu Harabuchi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review
A. J. Page et al.
REPORTS ON PROGRESS IN PHYSICS (2015)
How Can Fluctional Chiral Lanthanide (III) Complexes Achieve a High Stereoselectivity in Aqueous Mukaiyama-Aldol Reaction?
Miho Hatanaka et al.
ACS CATALYSIS (2015)
Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals
Pooria Farahani et al.
CHEMPHYSCHEM (2015)
Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search
Satoshi Maeda et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
An Automated Method to Find Transition States Using Chemical Dynamics Simulations
Emilio Martinez-Nunez
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation
Laura E. Rush et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces
Satoshi Maeda et al.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2014)
Multiple Reaction Pathways Operating in the Mechanism of Vinylogous Mannich-Type Reaction Activated by a Water Molecule
Ryohei Uematsu et al.
CHEMISTRY-AN ASIAN JOURNAL (2014)
Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways
Bastian Schaefer et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Application of Automated Reaction Path Search Methods to a Systematic Search of Single-Bond Activation Pathways Catalyzed by Small Metal Clusters: A Case Study on H-H Activation by Gold
Min Gao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry
Dmitrij Rappoport et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Exploring Transition State Structures for Intramolecular Pathways by the Artificial Force Induced Reaction Method
Satoshi Maeda et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)
Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region
Satoshi Maeda et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Asymmetric Phase-Transfer Catalysis with Homo- and Heterochiral Quaternary Ammonium Salts: A Theoretical Study
Galina P. Petrova et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Predicting pathways for terpene formation from first principles - routes to known and new sesquiterpenes
Miho Isegawa et al.
CHEMICAL SCIENCE (2014)
Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method-Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction
Miho Hatanaka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material
Xiao-Jie Zhang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Automated discovery of chemically reasonable elementary reaction steps
Paul M. Zimmerman
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Role of Water in Mukaiyama-Aldol Reaction Catalyzed by Lanthanide Lewis Acid: A Computational Study
Miho Hatanaka et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods
Satoshi Maeda et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation
Satoshi Maeda et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
A Valence Bond Description of the Prefulvene Extended Conical Intersection Seam of Benzene
Lluis Blancafort et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration
Satoshi Maeda et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Experimental and theoretical investigations of isomerization reactions of ionized acetone and its dimer
Yoshiyuki Matsuda et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds
Satoshi Maeda et al.
ADVANCES IN PHYSICAL CHEMISTRY (2012)
Finding Reaction Pathways for Multicomponent Reactions: The Passerini Reaction is a Four-Component Reaction
Satoshi Maeda et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)
Finding Reaction Pathways of Type A+B → X: Toward Systematic Prediction of Reaction Mechanisms
Satoshi Maeda et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Isomerization of Stilbene Using Enforced Geometry Optimization
Jon Baker et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Finding Minimum Structures on the Seam of Crossing in Reactions of Type A+B → X: Exploration of Nonadiabatic Ignition Pathways of Unsaturated Hydrocarbons
Satoshi Maeda et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Geometry optimization
H. Bernhard Schlegel
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
A global picture of the S1/S0 conical intersection seam of benzene
Quansong Li et al.
CHEMICAL PHYSICS (2010)
Communications: A systematic method for locating transition structures of A plus B→X type reactions
Satoshi Maeda et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors
Satoshi Maeda et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Understanding Covalent Mechanochemistry
Jordi Ribas-Arino et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Cobalt-Catalyzed Hydroformylation of Alkenes: Generation and Recycling of the Carbonyl Species, and Catalytic Cycle
Frederic Hebrard et al.
CHEMICAL REVIEWS (2009)
Optimizing Conical Intersections by Spin-Flip Density Functional Theory: Application to Ethylene
Noriyuki Minezawa et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Automated Global Mapping of Minimal Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study of H2CO
Satoshi Maeda et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene
Mitchell T. Ong et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Theoretical predictions of enforced structural changes in molecules
Krzysztof Wolinski et al.
MOLECULAR PHYSICS (2009)
Computational prediction of small-molecule catalysts
K. N. Houk et al.
NATURE (2008)
Automated exploration of reaction channels
K. Ohno et al.
PHYSICA SCRIPTA (2008)
Parameter calibration of transition-metal elements for the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method: Sc, Ti, Fe, Co, and Ni
Guishan Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Isomerization through conical intersections
Benjamin G. Levine et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2007)
Modeling the kinetics of bimolecular reactions
Antonio Fernandez-Ramos et al.
CHEMICAL REVIEWS (2006)
The C60 formation puzzle solved:: QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism
Stephan Irle et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Global reaction route mapping on potential energy surfaces of formaldehyde, formic acid, and their metal-substituted analogues
Koichi Ohno et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Scalable molecular dynamics with NAMD
JC Phillips et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Regioselective hydroformylation of butadiene: Density functional studies
CF Huo et al.
ORGANOMETALLICS (2005)
Global mapping of equilibrium and transition structures on potential energy surfaces by the scaled hypersphere search method: Applications to ab initio surfaces of formaldehyde and propyne molecules
S Maeda et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Theoretical methods of potential use for studies of inorganic reaction mechanisms
T Ziegler et al.
CHEMICAL REVIEWS (2005)
A scaled hypersphere search method for the topography of reaction pathways on the potential energy surface
K Ohno et al.
CHEMICAL PHYSICS LETTERS (2004)
Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential
F Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
B Peters et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
HCo(CO)3-catalyzed propene hydroformylation.: Insight into detailed mechanism
CF Huo et al.
ORGANOMETALLICS (2003)
Exploring potential energy surfaces for chemical reactions: An overview of some practical methods
HB Schlegel
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals
YH Shao et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following:: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene
M Dallos et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (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)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Predicting unexpected chemical reactions by isopotential searching
KK Irikura et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Theoretical studies of some transition-metal-mediated reactions of industrial and synthetic importance
M Torrent et al.
CHEMICAL REVIEWS (2000)
Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods
PEM Siegbahn et al.
CHEMICAL REVIEWS (2000)
Theoretical studies on reactions of transition-metal complexes
SQ Niu et al.
CHEMICAL REVIEWS (2000)
Share Paper
