| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments
|
Beil, Randi L.
|
|
|
|
8 |
|
article
|
| 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
|
article
|
| 3 |
Accurate atomic electron affinities calculated by using anionic Gaussian basis sets
|
Costa-Amaral, Rafael
|
|
|
|
8 |
|
article
|
| 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
|
article
|
| 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
|
article
|
| 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
|
article
|
| 7 |
A density functional theory study on aurantinidin
|
Garcìa-Bugarín, Mercedes
|
|
|
|
8 |
|
article
|
| 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
|
article
|
| 9 |
A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster
|
Chopra, Siddheshwar
|
|
|
|
8 |
|
article
|
| 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 |
|
article
|
| 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
|
article
|
| 12 |
Adsorption properties of the intermediates of oxygen reduction reaction on bismuthene and graphene/bismuthene heterojunction based on DFT study
|
Li, Zhao
|
|
|
|
8 |
|
article
|
| 13 |
Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study
|
Harrath, Karim
|
|
2015
|
|
8 |
p. 1-12
|
article
|
| 14 |
Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations
|
Jensen, Frank
|
|
2013
|
|
8 |
p. 1-9
|
article
|
| 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
|
article
|
| 16 |
Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO
|
Rodrigues-Oliveira, André F.
|
|
|
|
8 |
|
article
|
| 17 |
Anchoring the potential energy surface for the Br + H2O → HBr + OH reaction
|
Zhang, Meiling
|
|
2014
|
|
8 |
p. 1-9
|
article
|
| 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
|
article
|
| 19 |
A novel partitioning scheme for the application of the distortion/interaction - activation strain model to intramolecular reactions
|
Velasco-Juárez, Elena
|
|
|
|
8 |
|
article
|
| 20 |
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry
|
Nottoli, Tommaso
|
|
|
|
8 |
|
article
|
| 21 |
A scale of atomic magnetizability
|
Tandon, Hiteshi
|
|
|
|
8 |
|
article
|
| 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 |
|
article
|
| 23 |
Association reaction between SiH3 and H2O2: a computational study of the reaction mechanism and kinetics
|
Sen, Kaushik
|
|
2013
|
|
8 |
p. 1-17
|
article
|
| 24 |
A theoretical study on water-assisted excited state double proton transfer process in substituted 2,7-diazaindole-H2O complex
|
Fang, Hua
|
|
|
|
8 |
|
article
|
| 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
|
article
|
| 26 |
Average electronic energy is the central quantity in conceptual chemical reactivity theory
|
Franco-Pérez, Marco
|
|
2016
|
|
8 |
p. 1-8
|
article
|
| 27 |
Boron-/Fe-codoped graphene as high-activity single-atom catalyst
|
Wang, Xiaonan
|
|
2017
|
|
8 |
p. 1-6
|
article
|
| 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
|
article
|
| 29 |
Can ORMAS be used for nonadiabatic coupling calculations? SiCH4 and butadiene contours
|
West, Aaron C.
|
|
2012
|
|
8 |
p. 1-11
|
article
|
| 30 |
CDFT-based chemical reactivity properties analysis of the fluorine substitution in the selective estrogen receptor modulator (SERM) Tamoxifen
|
Flores-Holguín, Norma
|
|
|
|
8 |
|
article
|
| 31 |
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study
|
Sekar, Alagan
|
|
|
|
8 |
|
article
|
| 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
|
article
|
| 33 |
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions
|
Tavernier, Nicolas
|
|
|
|
8 |
|
article
|
| 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
|
article
|
| 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 |
|
article
|
| 36 |
Computational study of the adamantane cation: simulations of spectroscopy, fragmentation dynamics, and internal conversion
|
Roy, Bonasree
|
|
|
|
8 |
|
article
|
| 37 |
Computer-designed melatonin derivatives: potent peroxyl radical scavengers with no pro-oxidant behavior
|
Castañeda-Arriaga, Romina
|
|
|
|
8 |
|
article
|
| 38 |
Correction to: Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions
|
Arockiaraj, Micheal
|
|
|
|
8 |
|
article
|
| 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
|
article
|
| 40 |
Decomposition reaction rate of BCl3–CH4–H2 in the gas phase
|
Liu, Yan
|
|
2015
|
|
8 |
p. 1-9
|
article
|
| 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
|
article
|
| 42 |
Detecting the minimum in argon high-harmonic generation spectrum using Gaussian basis sets
|
Coccia, Emanuele
|
|
2019
|
|
8 |
p. 1-5
|
article
|
| 43 |
Development of an AMOEBA water model using GEM distributed multipoles
|
Torabifard, Hedieh
|
|
2015
|
|
8 |
p. 1-10
|
article
|
| 44 |
DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells
|
Sun, Mingjun
|
|
2014
|
|
8 |
p. 1-8
|
article
|
| 45 |
DFT approaches to transport calculations in magnetic single-molecule devices
|
Martín-Rodríguez, Alejandro
|
|
2016
|
|
8 |
p. 1-10
|
article
|
| 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 |
|
article
|
| 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
|
article
|
| 48 |
DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer
|
Barrientos-Salcedo, Carolina
|
|
|
|
8 |
|
article
|
| 49 |
DFT exploration of mechanistic pathways of an aza-Morita–Baylis–Hillman reaction
|
de Lima Batista, Ana P.
|
|
2016
|
|
8 |
p. 1-8
|
article
|
| 50 |
DFT study of VOC pollutants catalyzed by optimal MoxOy: exploration of reaction mechanism of CH3R (R=CHO, CH2OH) + MoO2
|
Gao, Xiaozhen
|
|
|
|
8 |
|
article
|
| 51 |
Digging on the mechanism of some Diels–Alder reactions: the role of the reaction electronic flux
|
Hernández-Mancera, Jennifer Paola
|
|
|
|
8 |
|
article
|
| 52 |
1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study
|
Akuamoah, Daniel Aboagye
|
|
|
|
8 |
|
article
|
| 53 |
Direct dynamics study on hydrogen abstraction reaction of morpholine with hydroxyl radical
|
Gao, Hong
|
|
2015
|
|
8 |
p. 1-10
|
article
|
| 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
|
article
|
| 55 |
Dispersion corrections applied to the TCA family of exchange-correlation functionals
|
Fabiano, Eduardo
|
|
2017
|
|
8 |
p. 1-11
|
article
|
| 56 |
Dissociation and oxidation mechanism of methanol on Al12N12 cage: a DFT study
|
Zhang, Dandan
|
|
2018
|
|
8 |
p. 1-12
|
article
|
| 57 |
Dissociation of multiple hydrogen molecules on the three-dimensional aluminium cluster: theoretical study
|
Moc, Jerzy
|
|
2013
|
|
8 |
p. 1-15
|
article
|
| 58 |
Does DFT+U mimic hybrid density functionals?
|
Verma, Pragya
|
|
2016
|
|
8 |
p. 1-15
|
article
|
| 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
|
article
|
| 60 |
Effects of complexation with a metal ion on the intramolecular hydrogen bonds in acylphloroglucinols
|
Mammino, L.
|
|
2019
|
|
8 |
p. 1-13
|
article
|
| 61 |
Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFT
|
Abedini, Nastaran
|
|
|
|
8 |
|
article
|
| 62 |
Electron density analysis of bent aromatic molecules: intramolecular interactions in small paracyclophanes
|
Hernández-Trujillo, Jesús
|
|
2016
|
|
8 |
p. 1-9
|
article
|
| 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 |
|
article
|
| 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
|
article
|
| 65 |
Estimating hydrogen bond energies: comparison of methods
|
Ayoub, Ahmed T.
|
|
2014
|
|
8 |
p. 1-7
|
article
|
| 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
|
article
|
| 67 |
Evaluation of the donor character for urea-based foldamers throughout the empirical estimation of pKa
|
Toledo-González, Yaidel
|
|
|
|
8 |
|
article
|
| 68 |
Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems
|
Fripiat, Joseph G.
|
|
2012
|
|
8 |
p. 1-7
|
article
|
| 69 |
Excitation and ionization energies of unnatural nucleic acid bases: a computational approach
|
Dey, Mandira
|
|
|
|
8 |
|
article
|
| 70 |
Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach
|
de Oliveira Batael, Hugo
|
|
|
|
8 |
|
article
|
| 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
|
article
|
| 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
|
article
|
| 73 |
Favipiravir tautomerism: a theoretical insight
|
Antonov, Liudmil
|
|
|
|
8 |
|
article
|
| 74 |
First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates
|
El-Gogary, Tarek M.
|
|
|
|
8 |
|
article
|
| 75 |
From atoms to biomolecules: a fruitful perspective
|
Cauët, E.
|
|
2012
|
|
8 |
p. 1-17
|
article
|
| 76 |
Fuzzy atoms in molecules from Bregman divergences
|
Heidar-Zadeh, Farnaz
|
|
2017
|
|
8 |
p. 1-6
|
article
|
| 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
|
article
|
| 78 |
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics
|
Shakiba, Mohammad
|
|
|
|
8 |
|
article
|
| 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
|
article
|
| 80 |
Heats of formation for aluminium compounds with EnAt1 and EnAt2
|
de Souza Silva, Cleuton
|
|
|
|
8 |
|
article
|
| 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
|
article
|
| 82 |
Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations
|
Zicovich-Wilson, C. M.
|
|
2016
|
|
8 |
p. 1-13
|
article
|
| 83 |
Hydrolysis of an organophosphorus pesticide: a theoretical investigation of the reaction mechanism for acephate
|
Chen, Rong
|
|
2018
|
|
8 |
p. 1-15
|
article
|
| 84 |
Hydrophobic meddling in small water clusters
|
Hadad, C. Z.
|
|
2013
|
|
8 |
p. 1-12
|
article
|
| 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 |
|
article
|
| 86 |
Improvement of floxuridine anti-cancer adsorption on boron carbonitride nanotubes with iron doping: a theoretical study
|
Eshghi, Fazlolah
|
|
|
|
8 |
|
article
|
| 87 |
Influence of Lewis acids on the symmetric SN2 reaction
|
Iribarren, Iñigo
|
|
|
|
8 |
|
article
|
| 88 |
In memoriam Hermann Hartmann, founder of TCA, on the occasion of his 100th birthday
|
Schwarz, W. H. Eugen
|
|
2014
|
|
8 |
p. 1-2
|
article
|
| 89 |
Insights into chemoselective fluorination reaction of alkynals via N-heterocyclic carbene and Brønsted base cooperative catalysis
|
Zhang, Wei
|
|
2017
|
|
8 |
p. 1-13
|
article
|
| 90 |
Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis
|
Tandiana, Rika
|
|
|
|
8 |
|
article
|
| 91 |
Intramolecular force field for carboxylate Pt(II)-complexes
|
Paschoal, Diego F. S.
|
|
|
|
8 |
|
article
|
| 92 |
Intrinsic relative nucleophilicity of indoles
|
Chamorro, Eduardo
|
|
2016
|
|
8 |
p. 1-12
|
article
|
| 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 |
|
article
|
| 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
|
article
|
| 95 |
Ligand modification effects on the electrochromic character of ruthenium sulfoxide complexes: a theoretical perspective
|
Zhang, Lisheng
|
|
2016
|
|
8 |
p. 1-11
|
article
|
| 96 |
Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
|
Quapp, Wolfgang
|
|
2014
|
|
8 |
p. 1-14
|
article
|
| 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
|
article
|
| 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
|
article
|
| 99 |
Modelization of the $$\hbox {H}_{2}$$H2 adsorption on graphene and molecular dynamics simulation
|
Faginas-Lago, N.
|
|
2017
|
|
8 |
p. 1-9
|
article
|
| 100 |
Molecular modeling of MCPA herbicide adsorption by goethite (110) surface in dependence of pH
|
Georgieva, Ivelina
|
|
|
|
8 |
|
article
|
| 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
|
article
|
| 102 |
New computational tools for chemical kinetics: the Cathedral Package
|
Ferro-Costas, David
|
|
|
|
8 |
|
article
|
| 103 |
Novel orthogonalization and biorthogonalization algorithms
|
Tóth, Zsuzsanna
|
|
2015
|
|
8 |
p. 1-6
|
article
|
| 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
|
article
|
| 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
|
article
|
| 106 |
On the formation of propylene oxide from propylene in space: gas-phase reactions
|
Bodo, Enrico
|
|
2019
|
|
8 |
p. 1-9
|
article
|
| 107 |
On the nature of halogen bonded complexes between carbonyl bases and chlorotrifluoromethane
|
Zierkiewicz, Wiktor
|
|
2015
|
|
8 |
p. 1-13
|
article
|
| 108 |
On the q-deformed exponential-type potentials
|
Ovando, G.
|
|
2018
|
|
8 |
p. 1-8
|
article
|
| 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
|
article
|
| 110 |
Pair density functional theory for excited states of Coulomb systems
|
Nagy, Á.
|
|
|
|
8 |
|
article
|
| 111 |
Part and whole in wavefunction/DFT embedding
|
Dresselhaus, Thomas
|
|
2015
|
|
8 |
p. 1-15
|
article
|
| 112 |
Photochemical activation of carbon dioxide in Mg+(CO2)(H2O)0,1
|
Pascher, Tobias F.
|
|
|
|
8 |
|
article
|
| 113 |
Photoionization of pyrrole from the B2 state: a computational study on the effects of Rydberg–valence mixing
|
Ponzi, Aurora
|
|
|
|
8 |
|
article
|
| 114 |
Prediction of the solid–solid pressure-induced phase transition in cubic ionic crystals with empirical potentials
|
Cedillo, Andrés
|
|
2016
|
|
8 |
p. 1-9
|
article
|
| 115 |
Preface to the ESPA-2014 special issue
|
Ruiz-López, Manuel F.
|
|
2015
|
|
8 |
p. 1-2
|
article
|
| 116 |
Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters
|
Li, Cui-Mei
|
|
|
|
8 |
|
article
|
| 117 |
Probing the sensitivity of ab initio multiple spawning to its parameters
|
Lassmann, Yorick
|
|
|
|
8 |
|
article
|
| 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
|
article
|
| 119 |
Properties of hydrogen bonds in the protic ionic liquid ethylammonium nitrate
|
Zentel, Tobias
|
|
2017
|
|
8 |
p. 1-10
|
article
|
| 120 |
Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle
|
Rosa, Marta
|
|
|
|
8 |
|
article
|
| 121 |
Rapid evaluation of the interaction energies for O–H···O hydrogen-bonded complexes
|
Hao, Jiao-Jiao
|
|
2014
|
|
8 |
p. 1-12
|
article
|
| 122 |
Relativistic and electron correlation effects on NMR J-coupling of Sn and Pb containing molecules
|
Giménez, C. A.
|
|
2016
|
|
8 |
p. 1-11
|
article
|
| 123 |
Revisiting immiscibility through DFT chemical descriptors
|
Vigneresse, Jean-Louis
|
|
|
|
8 |
|
article
|
| 124 |
Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions
|
Maliekal, Parimal J.
|
|
|
|
8 |
|
article
|
| 125 |
Salt bridge: key interaction between antipsychotics and receptors
|
Padilla-Bernal, Gerardo
|
|
|
|
8 |
|
article
|
| 126 |
Scientific outline of Claudio Zicovich-Wilson
|
Ramírez-Solís, Alejandro
|
|
2018
|
|
8 |
p. 1-10
|
article
|
| 127 |
Signatures of classical bifurcations in the quantum scattering resonances of dissociating molecules
|
Gaspard, Pierre
|
|
2014
|
|
8 |
p. 1-9
|
article
|
| 128 |
Simple computational screening of potential singlet fission molecules
|
Match, Christophe
|
|
2018
|
|
8 |
p. 1-12
|
article
|
| 129 |
Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods
|
Perera, Ajith
|
|
2014
|
|
8 |
p. 1-13
|
article
|
| 130 |
Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems
|
Leherte, Laurence
|
|
2012
|
|
8 |
p. 1-16
|
article
|
| 131 |
Solution of the Kohn–Sham equations for many-electron atoms confined by penetrable walls
|
Martínez-Sánchez, Michael-Adán
|
|
2016
|
|
8 |
p. 1-10
|
article
|
| 132 |
Spectroscopic properties of diatomic molecules CdI and CsCd: ab initio calculations
|
Kozáková, Silvia
|
|
|
|
8 |
|
article
|
| 133 |
Spin trapping of hydroperoxyl radical by a cyclic nitrone conjugated to β-cyclodextrin: a computational study
|
Bao, Xiaoguang
|
|
2012
|
|
8 |
p. 1-10
|
article
|
| 134 |
Stabilization of merocyanine by protonation, charge, and external electric fields and effects on the isomerization of spiropyran: a computational study
|
Ganesan, Renuka
|
|
2012
|
|
8 |
p. 1-13
|
article
|
| 135 |
State-to-state quantum dynamics of the N(4S) + C2($$\tilde{X}$$X~1Σ+) → CN($$\tilde{X}$$X~2Σ+) + C(3P) reaction
|
Hu, Xixi
|
|
2014
|
|
8 |
p. 1-7
|
article
|
| 136 |
Structures, stability, electronic and magnetic properties of the TMFe2O4@Cn (TM = Mn, Fe, Co and Ni, n = 50, 60, 70) clusters
|
Li, Zhi
|
|
|
|
8 |
|
article
|
| 137 |
Superhalogen properties of CoOn (n ≥ 3) species revealed by density functional theory
|
Srivastava, Ambrish Kumar
|
|
2015
|
|
8 |
p. 1-6
|
article
|
| 138 |
Symmetry-adapted reaction electronic flux in cycloaddition reactions
|
Villegas-Escobar, Nery
|
|
2016
|
|
8 |
p. 1-8
|
article
|
| 139 |
Tailoring dual emissions from pyromellitic diimide derivatives through substitution: a theoretical perspective
|
Garain, Bidhan Chandra
|
|
|
|
8 |
|
article
|
| 140 |
Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters
|
Lourenço, Maicon Pierre
|
|
|
|
8 |
|
article
|
| 141 |
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
|
de Oliveira, Boaz Galdino
|
|
|
|
8 |
|
article
|
| 142 |
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
|
Ghosh, Avik
|
|
2018
|
|
8 |
p. 1-12
|
article
|
| 143 |
Theoretical insights into photoinduced proton transfer of 7-hydroxyquinoline via intermolecular hydrogen-bonded wire of mixed methanol and water
|
Kerdpol, Khanittha
|
|
2016
|
|
8 |
p. 1-9
|
article
|
| 144 |
Theoretical investigation of the action mechanisms of N,N-di-alkylated diarylamine antioxidants
|
Toscano, M.
|
|
2017
|
|
8 |
p. 1-8
|
article
|
| 145 |
Theoretical investigation on properties of CL-20/HMX cocrystal explosive with crystal defect by molecular dynamics method
|
Hang, Gui-yun
|
|
|
|
8 |
|
article
|
| 146 |
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
|
Mohammadi, Marziyeh
|
|
|
|
8 |
|
article
|
| 147 |
Theoretical investigations on stabilities, sensitivity, energetic performance and mechanical properties of CL-20/NTO cocrystal explosives by molecular dynamics simulation
|
Hang, Gui-Yun
|
|
2018
|
|
8 |
p. 1-14
|
article
|
| 148 |
Theoretical study of chemosensor for fluoride anion and optical properties of the derivatives of diketopyrrolopyrrole
|
Jin, Ruifa
|
|
2012
|
|
8 |
p. 1-10
|
article
|
| 149 |
Theoretical study of linker-type effect in carbazole–carbazole-based dyes on performances of dye-sensitized solar cells
|
Kungwan, Nawee
|
|
2014
|
|
8 |
p. 1-14
|
article
|
| 150 |
Theoretical study of the Diels–Alder reaction of 3-bromo-1-phenylprop-2-ynone with furan and 2-methylfuran
|
Sahrane, M.
|
|
|
|
8 |
|
article
|
| 151 |
Theoretical study of the radical–radical reactions between HOCH2OO and OH
|
Si, Hongyan
|
|
|
|
8 |
|
article
|
| 152 |
Theoretical study on binding models of copper nucleases containing pyridyl groups to DNA
|
Zhang, Xuening
|
|
2015
|
|
8 |
p. 1-15
|
article
|
| 153 |
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
|
Pouramini, Zeinab
|
|
2019
|
|
8 |
p. 1-14
|
article
|
| 154 |
The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging
|
Maxwell, Peter
|
|
2016
|
|
8 |
p. 1-19
|
article
|
| 155 |
The promoting mechanism of SO42− on CeO2 for selective catalytic reduction of NO by NH3: A DFT study
|
Zhang, Yankun
|
|
|
|
8 |
|
article
|
| 156 |
The reaction mechanism of UDP-GlcNAc 5,6-dehydratase: a quantum mechanical/molecular mechanical (QM/MM) study
|
Ma, Guangcai
|
|
2014
|
|
8 |
p. 1-12
|
article
|
| 157 |
The role of charge transfer in the photophysics of dithiophene-based (NIADs) fluorescent markers for amyloid-β detection
|
Peccati, Francesca
|
|
2016
|
|
8 |
p. 1-12
|
article
|
| 158 |
The role of chlorine substituents in lichexanthones properties: the ionic and halogen bond interactions
|
Mostafavi, Najmeh
|
|
2018
|
|
8 |
p. 1-11
|
article
|
| 159 |
The role of core–valence electron correlation in gallium halides: a comparison of composite methods
|
DeYonker, Nathan J.
|
|
2014
|
|
8 |
p. 1-11
|
article
|
| 160 |
Three-center two-electron bonds in the boranes B2H6 and B3H8− from the quantum interference perspective
|
de Sousa, David Wilian Oliveira
|
|
|
|
8 |
|
article
|
| 161 |
Transition dipole moment change through proton transfer in 2-mercapto-6-phenylpyridine-3-carbonitrile, computational chemistry study
|
Abdel-Latif, Mahmoud K.
|
|
|
|
8 |
|
article
|
| 162 |
Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods
|
Rishi, Varun
|
|
2014
|
|
8 |
p. 1-10
|
article
|
| 163 |
Transition metal-N2P2 embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study
|
Kancharlapalli, Srinivasu
|
|
|
|
8 |
|
article
|
| 164 |
Understanding the impact of correlation on bond length alternation in polyenes
|
Suaud, Nicolas
|
|
|
|
8 |
|
article
|
| 165 |
Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective
|
Acharjee, Nivedita
|
|
|
|
8 |
|
article
|
| 166 |
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
|
Čársky, Petr
|
|
2015
|
|
8 |
p. 1-9
|
article
|
| 167 |
Vibrational spectrum and randomness of water at the interface of a protein–DNA complex
|
Mondal, Sandip
|
|
|
|
8 |
|
article
|
| 168 |
Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study
|
Kostjukova, Lyudmila O.
|
|
|
|
8 |
|
article
|
| 169 |
Water-driven stabilization of diphenylalanine nanotube structures
|
Andrade-Filho, T.
|
|
2016
|
|
8 |
p. 1-8
|
article
|
| 170 |
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study
|
Luo, Chenyu
|
|
|
|
8 |
|
article
|
Journal description