nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments
|
Beil, Randi L. |
|
|
|
8 |
|
artikel |
2 |
Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction
|
Hubin, Pierre O. |
|
2012 |
|
8 |
p. 1-11 |
artikel |
3 |
Accurate atomic electron affinities calculated by using anionic Gaussian basis sets
|
Costa-Amaral, Rafael |
|
|
|
8 |
|
artikel |
4 |
A classical versus quantum mechanics study of the $$\hbox{OH}\,+\,\hbox{CO} \rightarrow\,\hbox{H}\,+\,\hbox{CO}_2$$ (J = 0) reaction
|
García, E. |
|
2012 |
|
8 |
p. 1-11 |
artikel |
5 |
A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory
|
Horn, Shawn |
|
2014 |
|
8 |
p. 1-9 |
artikel |
6 |
A computational investigation of polypyrrolic macrocyclic actinyl complexes: effects of explicit solvent coordination on structure, vibrational spectra and redox property
|
Qu, Ning |
|
2016 |
|
8 |
p. 1-9 |
artikel |
7 |
A density functional theory study on aurantinidin
|
Garcìa-Bugarín, Mercedes |
|
|
|
8 |
|
artikel |
8 |
A DFT and TD-DFT study of ESIPT-mediated NLO switching and UV absorption by 2-(2′-hydroxy-5′-methylphenyl)benzotriazole
|
Tasheh, Numbonui Stanley |
|
2019 |
|
8 |
p. 1-17 |
artikel |
9 |
A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster
|
Chopra, Siddheshwar |
|
|
|
8 |
|
artikel |
10 |
A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex
|
Mohammadi, Marziyeh |
|
|
|
8 |
|
artikel |
11 |
A disappearing act performed by magnesium: the nucleotide exchange mechanism of Ran GTPase by quantum mechanics/molecular mechanics studies
|
Mooney, Maura C. |
|
2016 |
|
8 |
p. 1-13 |
artikel |
12 |
Adsorption properties of the intermediates of oxygen reduction reaction on bismuthene and graphene/bismuthene heterojunction based on DFT study
|
Li, Zhao |
|
|
|
8 |
|
artikel |
13 |
Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study
|
Harrath, Karim |
|
2015 |
|
8 |
p. 1-12 |
artikel |
14 |
Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations
|
Jensen, Frank |
|
2013 |
|
8 |
p. 1-9 |
artikel |
15 |
Analysis of the topology of the electron density and the reactivity descriptors of biomolecules with insecticide activity
|
Melendez, Francisco J. |
|
2016 |
|
8 |
p. 1-14 |
artikel |
16 |
Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO
|
Rodrigues-Oliveira, André F. |
|
|
|
8 |
|
artikel |
17 |
Anchoring the potential energy surface for the Br + H2O → HBr + OH reaction
|
Zhang, Meiling |
|
2014 |
|
8 |
p. 1-9 |
artikel |
18 |
An identification of the C–C bonding spin adduct in the spin trapping of N-methyl benzohydroxamic acid radical by 5,5-dimethyl-1-pyrroline N-oxide
|
Feng, Wenling |
|
2016 |
|
8 |
p. 1-15 |
artikel |
19 |
A novel partitioning scheme for the application of the distortion/interaction - activation strain model to intramolecular reactions
|
Velasco-Juárez, Elena |
|
|
|
8 |
|
artikel |
20 |
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry
|
Nottoli, Tommaso |
|
|
|
8 |
|
artikel |
21 |
A scale of atomic magnetizability
|
Tandon, Hiteshi |
|
|
|
8 |
|
artikel |
22 |
Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models
|
Oğuz, Ismail Can |
|
|
|
8 |
|
artikel |
23 |
Association reaction between SiH3 and H2O2: a computational study of the reaction mechanism and kinetics
|
Sen, Kaushik |
|
2013 |
|
8 |
p. 1-17 |
artikel |
24 |
A theoretical study on water-assisted excited state double proton transfer process in substituted 2,7-diazaindole-H2O complex
|
Fang, Hua |
|
|
|
8 |
|
artikel |
25 |
Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study
|
Zayed, Ala’ Omar Hasan |
|
2016 |
|
8 |
p. 1-8 |
artikel |
26 |
Average electronic energy is the central quantity in conceptual chemical reactivity theory
|
Franco-Pérez, Marco |
|
2016 |
|
8 |
p. 1-8 |
artikel |
27 |
Boron-/Fe-codoped graphene as high-activity single-atom catalyst
|
Wang, Xiaonan |
|
2017 |
|
8 |
p. 1-6 |
artikel |
28 |
Can low-barrier hydrogen bond exist in systems with second row elements? An ab initio path integral molecular dynamics study for deprotonated hydrogen sulfide dimer
|
Ogata, Yudai |
|
2016 |
|
8 |
p. 1-11 |
artikel |
29 |
Can ORMAS be used for nonadiabatic coupling calculations? SiCH4 and butadiene contours
|
West, Aaron C. |
|
2012 |
|
8 |
p. 1-11 |
artikel |
30 |
CDFT-based chemical reactivity properties analysis of the fluorine substitution in the selective estrogen receptor modulator (SERM) Tamoxifen
|
Flores-Holguín, Norma |
|
|
|
8 |
|
artikel |
31 |
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study
|
Sekar, Alagan |
|
|
|
8 |
|
artikel |
32 |
Classical reactive scattering in a quantum spirit: improving the shape of rotational state distributions for indirect reactions in the quantum regime
|
Bonnet, L. |
|
2014 |
|
8 |
p. 1-11 |
artikel |
33 |
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions
|
Tavernier, Nicolas |
|
|
|
8 |
|
artikel |
34 |
Comments on “On the non-integer number of particles in molecular system domains: treatment and description”
|
Miranda-Quintana, Ramón Alain |
|
2016 |
|
8 |
p. 1-3 |
artikel |
35 |
Comparison of different approaches to derive classical bonded force-field parameters for a transition metal cofactor: a case study for non-heme iron site of ectoine synthase
|
Andrys, Justyna |
|
|
|
8 |
|
artikel |
36 |
Computational study of the adamantane cation: simulations of spectroscopy, fragmentation dynamics, and internal conversion
|
Roy, Bonasree |
|
|
|
8 |
|
artikel |
37 |
Computer-designed melatonin derivatives: potent peroxyl radical scavengers with no pro-oxidant behavior
|
Castañeda-Arriaga, Romina |
|
|
|
8 |
|
artikel |
38 |
Correction to: Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions
|
Arockiaraj, Micheal |
|
|
|
8 |
|
artikel |
39 |
Cs+–π interactions and the design of macrocycles for the capture of environmental radiocesium (Cs-137): DFT, QTAIM, and CSD studies
|
Pichierri, Fabio |
|
2018 |
|
8 |
p. 1-12 |
artikel |
40 |
Decomposition reaction rate of BCl3–CH4–H2 in the gas phase
|
Liu, Yan |
|
2015 |
|
8 |
p. 1-9 |
artikel |
41 |
Designing electrostatic interactions in biological systems via charge optimization or combinatorial approaches: insights and challenges with a continuum electrostatic framework
|
Radhakrishnan, Mala L. |
|
2012 |
|
8 |
p. 1-24 |
artikel |
42 |
Detecting the minimum in argon high-harmonic generation spectrum using Gaussian basis sets
|
Coccia, Emanuele |
|
2019 |
|
8 |
p. 1-5 |
artikel |
43 |
Development of an AMOEBA water model using GEM distributed multipoles
|
Torabifard, Hedieh |
|
2015 |
|
8 |
p. 1-10 |
artikel |
44 |
DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells
|
Sun, Mingjun |
|
2014 |
|
8 |
p. 1-8 |
artikel |
45 |
DFT approaches to transport calculations in magnetic single-molecule devices
|
Martín-Rodríguez, Alejandro |
|
2016 |
|
8 |
p. 1-10 |
artikel |
46 |
DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)
|
Mohammadi, Marziyeh |
|
|
|
8 |
|
artikel |
47 |
DFT calculations in periodic boundary conditions of gas-phase acidities and of transition-metal anionic clusters: case study with carboxylate-stabilized ruthenium clusters
|
González Gómez, Roberto |
|
2019 |
|
8 |
p. 1-10 |
artikel |
48 |
DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer
|
Barrientos-Salcedo, Carolina |
|
|
|
8 |
|
artikel |
49 |
DFT exploration of mechanistic pathways of an aza-Morita–Baylis–Hillman reaction
|
de Lima Batista, Ana P. |
|
2016 |
|
8 |
p. 1-8 |
artikel |
50 |
DFT study of VOC pollutants catalyzed by optimal MoxOy: exploration of reaction mechanism of CH3R (R=CHO, CH2OH) + MoO2
|
Gao, Xiaozhen |
|
|
|
8 |
|
artikel |
51 |
Digging on the mechanism of some Diels–Alder reactions: the role of the reaction electronic flux
|
Hernández-Mancera, Jennifer Paola |
|
|
|
8 |
|
artikel |
52 |
1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study
|
Akuamoah, Daniel Aboagye |
|
|
|
8 |
|
artikel |
53 |
Direct dynamics study on hydrogen abstraction reaction of morpholine with hydroxyl radical
|
Gao, Hong |
|
2015 |
|
8 |
p. 1-10 |
artikel |
54 |
Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives
|
Vacher, Morgane |
|
2016 |
|
8 |
p. 1-11 |
artikel |
55 |
Dispersion corrections applied to the TCA family of exchange-correlation functionals
|
Fabiano, Eduardo |
|
2017 |
|
8 |
p. 1-11 |
artikel |
56 |
Dissociation and oxidation mechanism of methanol on Al12N12 cage: a DFT study
|
Zhang, Dandan |
|
2018 |
|
8 |
p. 1-12 |
artikel |
57 |
Dissociation of multiple hydrogen molecules on the three-dimensional aluminium cluster: theoretical study
|
Moc, Jerzy |
|
2013 |
|
8 |
p. 1-15 |
artikel |
58 |
Does DFT+U mimic hybrid density functionals?
|
Verma, Pragya |
|
2016 |
|
8 |
p. 1-15 |
artikel |
59 |
Effect of a chiral electrostatic cavity on product selection in a reaction with a bifurcating reaction path
|
Carpenter, Barry K. |
|
2014 |
|
8 |
p. 1-8 |
artikel |
60 |
Effects of complexation with a metal ion on the intramolecular hydrogen bonds in acylphloroglucinols
|
Mammino, L. |
|
2019 |
|
8 |
p. 1-13 |
artikel |
61 |
Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFT
|
Abedini, Nastaran |
|
|
|
8 |
|
artikel |
62 |
Electron density analysis of bent aromatic molecules: intramolecular interactions in small paracyclophanes
|
Hernández-Trujillo, Jesús |
|
2016 |
|
8 |
p. 1-9 |
artikel |
63 |
Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study
|
Ben Amor, Nadia |
|
|
|
8 |
|
artikel |
64 |
Erratum to: Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species
|
Jaufeerally, Naziah B. |
|
2012 |
|
8 |
p. 1-10 |
artikel |
65 |
Estimating hydrogen bond energies: comparison of methods
|
Ayoub, Ahmed T. |
|
2014 |
|
8 |
p. 1-7 |
artikel |
66 |
Estimation of heats of formation for nitrogen-rich cations using G3, G4, and G4 (MP2) theoretical methods
|
Nirwan, Ayushi |
|
2018 |
|
8 |
p. 1-9 |
artikel |
67 |
Evaluation of the donor character for urea-based foldamers throughout the empirical estimation of pKa
|
Toledo-González, Yaidel |
|
|
|
8 |
|
artikel |
68 |
Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems
|
Fripiat, Joseph G. |
|
2012 |
|
8 |
p. 1-7 |
artikel |
69 |
Excitation and ionization energies of unnatural nucleic acid bases: a computational approach
|
Dey, Mandira |
|
|
|
8 |
|
artikel |
70 |
Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach
|
de Oliveira Batael, Hugo |
|
|
|
8 |
|
artikel |
71 |
Exploring the metastability and the pathways for polyanionic isomerization in the dianions and trianions of doubly- and triply-deprotonated benzene
|
Sangwan, Poonam |
|
2015 |
|
8 |
p. 1-25 |
artikel |
72 |
Exploring the validity of the Glidewell–Lloyd extension of Clar’s π-sextet rule: assessment from polycyclic conjugated hydrocarbons
|
El Bakouri, Ouissam |
|
2016 |
|
8 |
p. 1-12 |
artikel |
73 |
Favipiravir tautomerism: a theoretical insight
|
Antonov, Liudmil |
|
|
|
8 |
|
artikel |
74 |
First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates
|
El-Gogary, Tarek M. |
|
|
|
8 |
|
artikel |
75 |
From atoms to biomolecules: a fruitful perspective
|
Cauët, E. |
|
2012 |
|
8 |
p. 1-17 |
artikel |
76 |
Fuzzy atoms in molecules from Bregman divergences
|
Heidar-Zadeh, Farnaz |
|
2017 |
|
8 |
p. 1-6 |
artikel |
77 |
Gadolinium-doped silicon clusters GdSin (n = 2–9) and their anions: structures, thermochemistry, electron affinities, and magnetic moments
|
Yang, Jucai |
|
2016 |
|
8 |
p. 1-12 |
artikel |
78 |
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics
|
Shakiba, Mohammad |
|
|
|
8 |
|
artikel |
79 |
Ground and low-lying excited states of DyCl studied by the four-component relativistic configuration interaction methods
|
Yamamoto, Shigeyoshi |
|
2018 |
|
8 |
p. 1-10 |
artikel |
80 |
Heats of formation for aluminium compounds with EnAt1 and EnAt2
|
de Souza Silva, Cleuton |
|
|
|
8 |
|
artikel |
81 |
High-pressure studies on azido-tetrazole chain–ring conversion in crystalline 2-azido-4,6-dichloro-1,3,5-triazine
|
Liu, Yan |
|
2012 |
|
8 |
p. 1-12 |
artikel |
82 |
Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations
|
Zicovich-Wilson, C. M. |
|
2016 |
|
8 |
p. 1-13 |
artikel |
83 |
Hydrolysis of an organophosphorus pesticide: a theoretical investigation of the reaction mechanism for acephate
|
Chen, Rong |
|
2018 |
|
8 |
p. 1-15 |
artikel |
84 |
Hydrophobic meddling in small water clusters
|
Hadad, C. Z. |
|
2013 |
|
8 |
p. 1-12 |
artikel |
85 |
Impact of low-cost methods in the description of excimer and exciplex formation: pyrene–pyrene and pyrene–naphthalene case studies
|
do Casal, Mariana T. |
|
|
|
8 |
|
artikel |
86 |
Improvement of floxuridine anti-cancer adsorption on boron carbonitride nanotubes with iron doping: a theoretical study
|
Eshghi, Fazlolah |
|
|
|
8 |
|
artikel |
87 |
Influence of Lewis acids on the symmetric SN2 reaction
|
Iribarren, Iñigo |
|
|
|
8 |
|
artikel |
88 |
In memoriam Hermann Hartmann, founder of TCA, on the occasion of his 100th birthday
|
Schwarz, W. H. Eugen |
|
2014 |
|
8 |
p. 1-2 |
artikel |
89 |
Insights into chemoselective fluorination reaction of alkynals via N-heterocyclic carbene and Brønsted base cooperative catalysis
|
Zhang, Wei |
|
2017 |
|
8 |
p. 1-13 |
artikel |
90 |
Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis
|
Tandiana, Rika |
|
|
|
8 |
|
artikel |
91 |
Intramolecular force field for carboxylate Pt(II)-complexes
|
Paschoal, Diego F. S. |
|
|
|
8 |
|
artikel |
92 |
Intrinsic relative nucleophilicity of indoles
|
Chamorro, Eduardo |
|
2016 |
|
8 |
p. 1-12 |
artikel |
93 |
Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet families
|
Gonçalves, Mateus A. |
|
|
|
8 |
|
artikel |
94 |
Labeling IL-18 with alkaloids: toward the use of cytokines as carrier molecules in chemotherapy
|
Banegas-Luna, Antonio J. |
|
2019 |
|
8 |
p. 1-7 |
artikel |
95 |
Ligand modification effects on the electrochromic character of ruthenium sulfoxide complexes: a theoretical perspective
|
Zhang, Lisheng |
|
2016 |
|
8 |
p. 1-11 |
artikel |
96 |
Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
|
Quapp, Wolfgang |
|
2014 |
|
8 |
p. 1-14 |
artikel |
97 |
Mechanisms of f–f hypersensitive transition intensities of lanthanide trihalide molecules: a spin–orbit configuration interaction study
|
Hatanaka, Miho |
|
2014 |
|
8 |
p. 1-15 |
artikel |
98 |
Microscopic modes and free energies for topoisomerase I-DNA covalent complex binding with non-camptothecin inhibitors by molecular docking and dynamics simulations
|
Wei, Ning-Ning |
|
2013 |
|
8 |
p. 1-11 |
artikel |
99 |
Modelization of the $$\hbox {H}_{2}$$H2 adsorption on graphene and molecular dynamics simulation
|
Faginas-Lago, N. |
|
2017 |
|
8 |
p. 1-9 |
artikel |
100 |
Molecular modeling of MCPA herbicide adsorption by goethite (110) surface in dependence of pH
|
Georgieva, Ivelina |
|
|
|
8 |
|
artikel |
101 |
Molecular structure, QTAIM and bonding character of cation–π interactions of mono- and divalent metal cations (Li+, Na+, K+, Be2+, Mg2+ and Ca2+) with drug of acetaminophen
|
Mohammadi, Marziyeh |
|
2019 |
|
8 |
p. 1-9 |
artikel |
102 |
New computational tools for chemical kinetics: the Cathedral Package
|
Ferro-Costas, David |
|
|
|
8 |
|
artikel |
103 |
Novel orthogonalization and biorthogonalization algorithms
|
Tóth, Zsuzsanna |
|
2015 |
|
8 |
p. 1-6 |
artikel |
104 |
On the choice electronic structure method to calculate the quartic potential energy surface for the vibrational calculation of polyatomic molecules
|
Banik, Subrata |
|
2016 |
|
8 |
p. 1-12 |
artikel |
105 |
On the effect of charge and spin in He(q)@XnZ12−nH12( n−2) molecules, with X = {C, Si}, Z = {B, Al} and q = {0, + 1, + 2}, n = {0, 1}
|
Oliva-Enrich, Josep M. |
|
2019 |
|
8 |
p. 1-8 |
artikel |
106 |
On the formation of propylene oxide from propylene in space: gas-phase reactions
|
Bodo, Enrico |
|
2019 |
|
8 |
p. 1-9 |
artikel |
107 |
On the nature of halogen bonded complexes between carbonyl bases and chlorotrifluoromethane
|
Zierkiewicz, Wiktor |
|
2015 |
|
8 |
p. 1-13 |
artikel |
108 |
On the q-deformed exponential-type potentials
|
Ovando, G. |
|
2018 |
|
8 |
p. 1-8 |
artikel |
109 |
On the reductive hydrogenation process of gas-phase metal dioxides: H2 activation or reduction of the metal center, what is more important?
|
González-Navarrete, Patricio |
|
2019 |
|
8 |
p. 1-9 |
artikel |
110 |
Pair density functional theory for excited states of Coulomb systems
|
Nagy, Á. |
|
|
|
8 |
|
artikel |
111 |
Part and whole in wavefunction/DFT embedding
|
Dresselhaus, Thomas |
|
2015 |
|
8 |
p. 1-15 |
artikel |
112 |
Photochemical activation of carbon dioxide in Mg+(CO2)(H2O)0,1
|
Pascher, Tobias F. |
|
|
|
8 |
|
artikel |
113 |
Photoionization of pyrrole from the B2 state: a computational study on the effects of Rydberg–valence mixing
|
Ponzi, Aurora |
|
|
|
8 |
|
artikel |
114 |
Prediction of the solid–solid pressure-induced phase transition in cubic ionic crystals with empirical potentials
|
Cedillo, Andrés |
|
2016 |
|
8 |
p. 1-9 |
artikel |
115 |
Preface to the ESPA-2014 special issue
|
Ruiz-López, Manuel F. |
|
2015 |
|
8 |
p. 1-2 |
artikel |
116 |
Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters
|
Li, Cui-Mei |
|
|
|
8 |
|
artikel |
117 |
Probing the sensitivity of ab initio multiple spawning to its parameters
|
Lassmann, Yorick |
|
|
|
8 |
|
artikel |
118 |
Promethium-doped silicon clusters PmSin (n = 3–10) and their anions: structures, thermochemistry, electron affinities and magnetic moments
|
He, Shuang |
|
2017 |
|
8 |
p. 1-11 |
artikel |
119 |
Properties of hydrogen bonds in the protic ionic liquid ethylammonium nitrate
|
Zentel, Tobias |
|
2017 |
|
8 |
p. 1-10 |
artikel |
120 |
Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle
|
Rosa, Marta |
|
|
|
8 |
|
artikel |
121 |
Rapid evaluation of the interaction energies for O–H···O hydrogen-bonded complexes
|
Hao, Jiao-Jiao |
|
2014 |
|
8 |
p. 1-12 |
artikel |
122 |
Relativistic and electron correlation effects on NMR J-coupling of Sn and Pb containing molecules
|
Giménez, C. A. |
|
2016 |
|
8 |
p. 1-11 |
artikel |
123 |
Revisiting immiscibility through DFT chemical descriptors
|
Vigneresse, Jean-Louis |
|
|
|
8 |
|
artikel |
124 |
Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions
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Maliekal, Parimal J. |
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Salt bridge: key interaction between antipsychotics and receptors
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Padilla-Bernal, Gerardo |
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Scientific outline of Claudio Zicovich-Wilson
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Ramírez-Solís, Alejandro |
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Signatures of classical bifurcations in the quantum scattering resonances of dissociating molecules
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Gaspard, Pierre |
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p. 1-9 |
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Simple computational screening of potential singlet fission molecules
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Match, Christophe |
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2018 |
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Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods
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Perera, Ajith |
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2014 |
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Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems
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Leherte, Laurence |
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2012 |
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Solution of the Kohn–Sham equations for many-electron atoms confined by penetrable walls
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Martínez-Sánchez, Michael-Adán |
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2016 |
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Spectroscopic properties of diatomic molecules CdI and CsCd: ab initio calculations
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Kozáková, Silvia |
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Spin trapping of hydroperoxyl radical by a cyclic nitrone conjugated to β-cyclodextrin: a computational study
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Bao, Xiaoguang |
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Stabilization of merocyanine by protonation, charge, and external electric fields and effects on the isomerization of spiropyran: a computational study
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Ganesan, Renuka |
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2012 |
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State-to-state quantum dynamics of the N(4S) + C2($$\tilde{X}$$X~1Σ+) → CN($$\tilde{X}$$X~2Σ+) + C(3P) reaction
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Hu, Xixi |
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2014 |
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p. 1-7 |
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Structures, stability, electronic and magnetic properties of the TMFe2O4@Cn (TM = Mn, Fe, Co and Ni, n = 50, 60, 70) clusters
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Li, Zhi |
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8 |
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Superhalogen properties of CoOn (n ≥ 3) species revealed by density functional theory
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Srivastava, Ambrish Kumar |
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Symmetry-adapted reaction electronic flux in cycloaddition reactions
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Villegas-Escobar, Nery |
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2016 |
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p. 1-8 |
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Tailoring dual emissions from pyromellitic diimide derivatives through substitution: a theoretical perspective
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Garain, Bidhan Chandra |
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8 |
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Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters
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Lourenço, Maicon Pierre |
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The formation of H···X hydrogen bond, C···X carbon-halide or Si···X tetrel bonds on the silylene-halogen dimers (X = F or Cl): intermolecular strength, molecular orbital interactions and prediction of covalency
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de Oliveira, Boaz Galdino |
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Theoretical exploration of H2X (X = O, S, Se) and HY (Y = F, Cl, Br) assisted H2-release from ammonia-borane and related compounds: mechanistic insights from theoretical viewpoint
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Ghosh, Avik |
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2018 |
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p. 1-12 |
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Theoretical insights into photoinduced proton transfer of 7-hydroxyquinoline via intermolecular hydrogen-bonded wire of mixed methanol and water
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Kerdpol, Khanittha |
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2016 |
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p. 1-9 |
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Theoretical investigation of the action mechanisms of N,N-di-alkylated diarylamine antioxidants
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Toscano, M. |
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2017 |
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p. 1-8 |
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Theoretical investigation on properties of CL-20/HMX cocrystal explosive with crystal defect by molecular dynamics method
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Hang, Gui-yun |
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Theoretical investigation on the non-covalent interactions of acetaminophen complex in different solvents: study of the enhancing effect of the cation–π interaction on the intramolecular hydrogen bond
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Mohammadi, Marziyeh |
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Theoretical investigations on stabilities, sensitivity, energetic performance and mechanical properties of CL-20/NTO cocrystal explosives by molecular dynamics simulation
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Hang, Gui-Yun |
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2018 |
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p. 1-14 |
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Theoretical study of chemosensor for fluoride anion and optical properties of the derivatives of diketopyrrolopyrrole
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Jin, Ruifa |
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2012 |
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Theoretical study of linker-type effect in carbazole–carbazole-based dyes on performances of dye-sensitized solar cells
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Kungwan, Nawee |
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2014 |
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p. 1-14 |
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Theoretical study of the Diels–Alder reaction of 3-bromo-1-phenylprop-2-ynone with furan and 2-methylfuran
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Sahrane, M. |
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Theoretical study of the radical–radical reactions between HOCH2OO and OH
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Si, Hongyan |
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Theoretical study on binding models of copper nucleases containing pyridyl groups to DNA
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Zhang, Xuening |
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p. 1-15 |
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The possibility of cadmium extraction to the ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate in the presence of hydrochloric acid: a molecular dynamics study of the water–IL interface
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The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging
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Maxwell, Peter |
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The promoting mechanism of SO42− on CeO2 for selective catalytic reduction of NO by NH3: A DFT study
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Zhang, Yankun |
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The reaction mechanism of UDP-GlcNAc 5,6-dehydratase: a quantum mechanical/molecular mechanical (QM/MM) study
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Ma, Guangcai |
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The role of charge transfer in the photophysics of dithiophene-based (NIADs) fluorescent markers for amyloid-β detection
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Peccati, Francesca |
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The role of chlorine substituents in lichexanthones properties: the ionic and halogen bond interactions
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Mostafavi, Najmeh |
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The role of core–valence electron correlation in gallium halides: a comparison of composite methods
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DeYonker, Nathan J. |
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Three-center two-electron bonds in the boranes B2H6 and B3H8− from the quantum interference perspective
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Transition dipole moment change through proton transfer in 2-mercapto-6-phenylpyridine-3-carbonitrile, computational chemistry study
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Abdel-Latif, Mahmoud K. |
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Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods
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Rishi, Varun |
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Transition metal-N2P2 embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study
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Understanding the impact of correlation on bond length alternation in polyenes
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Suaud, Nicolas |
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Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective
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Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature
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Vibrational spectrum and randomness of water at the interface of a protein–DNA complex
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Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study
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Kostjukova, Lyudmila O. |
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Water-driven stabilization of diphenylalanine nanotube structures
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What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study
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