
[Related PubMed/MEDLINE] Total Number of Papers: 67



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No. 
Year 
Title 
Cooccurring Abbreviation 
1 
2019 
Ab Initio Molecular Dynamics Simulation and Energetics of the Ribulose1,5biphosphate Carboxylation Reaction Catalyzed by Rubisco: Toward Elucidating the Stereospecific Protonation Mechanism. 
RuBP 
2 
2019 
Sampling reactive regions in phase space by following the minimum dynamic path. 
MD, MDP, PES 
3 
2019 
Training Neural Nets to Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality. 
iMDVR, MD, NN, PESs 
4 
2018 
Dynamical Effects along the Bifurcation Pathway Control Semibullvalene Formation in Deazetization Reactions. 
DFT, QCT 
5 
2018 
Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac/ mer Isomerism in MetaltoLigand Triplet Potential Energy Surfaces. 
fac, mer, PES 
6 
2017 
Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study. 
DFT, DOS 
7 
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, RWPCS method 
8 
2016 
Nontotally symmetric trifurcation of an SN 2 reaction pathway. 
TS, VRI 
9 
2015 
Deciphering the photochemical mechanisms describing the UVinduced 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 firstprinciples study. 
DFT, ORR 
12 
2015 
Nudgedelastic 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 OHinitiated atmospheric oxidation of E/ZCF₃CF=CFCF₃: a quantum mechanical study. 
DFT 
16 
2014 
Morphing methods to visualize coarsegrained protein dynamics. 
 
17 
2014 
The photoisomerization of 11cisretinal protonated Schiff base in gas phase: insight from spinflip 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 1,5diaminotetrazole (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: firstprinciples calculations. 
CINEB 
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 disktovesicle 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 nC4H10: 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(muoxo)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 1Hbicyclo[3.1.0]hexa3,5dien2one: a case of two state reactivity. 
 
43 
2009 
Acceleration of the Z to E photoisomerization of penta2,4dieniminium by hydrogen outofplane 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 5aminotetrazole 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 duallevel generalized transition state theory. 
CVT, SCT 
49 
2008 
Ablnitio study of neutral indium diffusion in uniaxially and biaxiallystrained 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 resonancestabilized 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 npropyl 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 
Duallevel 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 duallevel 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 hydrogenabstraction 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. 
 
