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■ Abbreviation / Long Form : MEP / minimum energy path

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Total Number of Papers: 67
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Abbreviation:   MEP  (>> Co-occurring Abbreviation)
Long Form:   minimum energy path
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No. Year Title Co-occurring Abbreviation
2019 Ab Initio Molecular Dynamics Simulation and Energetics of the Ribulose-1,5-biphosphate Carboxylation Reaction Catalyzed by Rubisco: Toward Elucidating the Stereospecific Protonation Mechanism. RuBP
2019 Sampling reactive regions in phase space by following the minimum dynamic path. MD, MDP, PES
2019 Training Neural Nets to Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality. iMD-VR, MD, NN, PESs
2018 Dynamical Effects along the Bifurcation Pathway Control Semibullvalene Formation in Deazetization Reactions. DFT, QCT
2018 Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac/ mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces. fac, mer, PES
2017 Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study. DFT, DOS
2017 Dynamics of the O + H2+ → OH+ + H, OH + H+ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces. PESs, QCT, RWP-CS method
2016 Nontotally symmetric trifurcation of an SN 2 reaction pathway. TS, VRI
2015 Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate. CI, FC, GMP
10  2015 Excitation of nucleobases from a computational perspective I: reaction paths. PRPA
11  2015 New insights into the effects of alloying Pt with Ni on oxygen reduction reaction mechanisms in acid medium: a first-principles study. DFT, ORR
12  2015 Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes. NEB, TS
13  2015 The importance of ensemble averaging in enzyme kinetics. DHFR
14  2014 Ab initio investigation of the abstraction reactions by H and D from tetramethylsilane and its deuterated substitutions. BSSE, CVT, SCT, TST, ZCT
15  2014 Mechanism of OH-initiated atmospheric oxidation of E/Z-CF₃CF=CFCF₃: a quantum mechanical study. DFT
16  2014 Morphing methods to visualize coarse-grained protein dynamics. ---
17  2014 The photoisomerization of 11-cis-retinal protonated Schiff base in gas phase: insight from spin-flip density functional theory. CASSCF, CI, LIIC, SFDFT
18  2014 Theoretical study on the mechanisms of polyethylene electrical breakdown strength increment by the addition of voltage stabilizers. IRC
19  2014 Theoretical study on the reaction mechanism of chlordimeform with OH radicals. ---
20  2014 Theoretical study on the tautomerization of 1,5-diaminotetrazole (DAT). DAT
21  2014 Uncovering the role of intra- and intermolecular motion in frustrated Lewis acid/base chemistry: ab initio molecular dynamics study of CO2 binding by phosphorus/boron frustrated Lewis pair [tBu3P/B(C6F5)3]. AIMD, LA, LB
22  2013 Ab initio dynamics trajectory study of the heterolytic cleavage of H2 by a Lewis acid [B(C6F5)3] and a Lewis base [P(tBu)3]. AIMD, FLP
23  2013 Adsorption, dissociation, penetration, and diffusion of N2 on and in bcc Fe: first-principles calculations. CI-NEB
24  2013 Density function theory study on adsorption and dissociation of H2O on Pd nanowire. DFT, NEB, PDOS
25  2013 Direct dynamics simulations of the hydrogen abstraction reaction Cl + CF₃CF₂CH₂OH. Cl
26  2013 Emergence and stability of intermediate open vesicles in disk-to-vesicle transitions. ---
27  2013 Mechanisms on electrical breakdown strength increment of polyethylene by acetophenone and its analogues addition: a theoretical study. IRC
28  2013 Mechanisms on inhibition of polyethylene electrical tree aging: a theoretical study. IRC
29  2013 Quantum effects in the abstraction reaction by H atoms of primary and secondary hydrogens in n-C4H10: a test of a new potential energy surface construction method. PESs
30  2013 Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths. CVT, DFT, ICVT, SCT, TS, TST
31  2013 Theoretical study of the reaction of CH2XO (X = F, Cl, Br) radicals with the NO radical. ICVT, IRC, SCT
32  2012 A hybrid elastic band string algorithm for studies of enzymatic reactions. NEB
33  2012 Large tunneling effect on the hydrogen transfer in bis(mu-oxo)dicopper enzyme: a theoretical study. KIEs, RTP
34  2012 Theoretical study and rate constants calculation for the reactions X + CF3CH2OCF3 (X = F, Cl, Br). CVT, SCT
35  2012 Theoretical study on the reaction CX3 + SiH(CH3)3 (X = H, F). CH3, CVT, SCT
36  2011 An efficient route to thermal rate constants in reduced dimensional quantum scattering simulations: applications to the abstraction of hydrogen from alkanes. ---
37  2010 A comment to the nudged elastic band method. NEB
38  2010 Adsorption and dissociation of the O2 on W(111) surface: a density functional theory study. DFT, NEB, PAW
39  2010 Nucleation of ordered phases in block copolymers. ---
40  2010 Theoretical study and rate constants calculation for the reactions of SiH3 radical with SiH3CH3 and SiH2(CH3)2. ICVT, SCT
41  2010 Towards an understanding of the vibrational mode specificity for dissociative chemisorption of CH(4) on Ni(111): a 15 dimensional study. DFT
42  2009 A theoretical study on the thermal ring opening rearrangement of 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one: a case of two state reactivity. ---
43  2009 Acceleration of the Z to E photoisomerization of penta-2,4-dieniminium by hydrogen out-of-plane motion: theoretical study on a model system of retinal protonated Schiff base. HOOP, PDI, RPSB
44  2009 Deciphering low energy deactivation channels in adenine. CI
45  2009 Quantum chemical study of trimolecular reaction mechanism between nitric oxide and oxygen in the gas phase. TS, VRI
46  2009 Theoretical studies on the tautomerism and intramolecular hydrogen shifts of 5-amino-tetrazole in the gas phase. PES
47  2009 Theoretical study on the reaction of SiH(CH(3))(3) with SiH(3) radical. ---
48  2008 A study of the hydrogen abstraction reactions of C2H radical with CH3CN, C2H5CN, and C3H7CN by dual-level generalized transition state theory. CVT, SCT
49  2008 Ab-lnitio study of neutral indium diffusion in uniaxially- and biaxially-strained silicon. NEB
50  2008 Application of the string method to the study of critical nuclei in capillary condensation. ---
51  2008 Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states. GSM, QM
52  2008 Modeling the spontaneous initiation of the polymerization of methyl methacrylate. DFT, MMA
53  2008 Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the orientation of the acceptor. CAII, PMF, QM/MM
54  2008 The geometric minimum action method for computing minimum energy paths. ---
55  2007 Calculating rate constants with updated Hessians using variational transition state theory with multidimensional tunneling. MUPD, VTST/MT
56  2007 On the combination reactions of hydrogen atoms with resonance-stabilized hydrocarbon radicals. ---
57  2006 Dynamic effects on the periselectivity, rate, isotope effects, and mechanism of cycloadditions of ketenes with cyclopentadiene. ---
58  2006 Isopropylcyclopropane + OH gas phase reaction: a quantum chemistry + CVT/SCT approach. CVT, IPCP, SCT
59  2005 Direct ab initio dynamics studies of the hydrogen abstraction reactions of hydrogen atom with n-propyl radical and isopropyl radical. CVT, CVT
60  2005 Direct Dynamics Studies on the Hydrogen Abstraction Reactions of an F Atom with CH3X (X = F, Cl, and Br). BSSE, VTST
61  2005 Dual-level direct dynamics studies on the reaction Cl + CHBr(2)Cl. ICVT, SCT
62  2005 Glycolaldehyde + OH gas phase reaction: a quantum chemistry + CVT/SCT approach. CVT, SCT
63  2005 Mechanisms of difluoroethylene ozonolysis: a density functional theory study. DFT, ZPE
64  2004 A dual-level ab initio and hybrid density functional theory dynamics study on the unimolecular decomposition reaction C2H5O-->CH2O + CH3. microVT
65  2004 Direct ab initio dynamics studies on the hydrogen-abstraction reactions of OH radicals with HOX (X = F, Cl, and Br). CVT, ISPE, SCT
66  2004 Mechanism and kinetics of the reaction of OH radicals with glyoxal and methylglyoxal: a quantum chemistry + CVT/SCT approach. CVT, SCT
67  1990 From force fields to dynamics: classical and quantal paths. ---