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Top Articles

#TitleJournalYearCitations
1ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHODJournal of Theoretical and Computational Chemistry2012384
2The Beijing Density Functional (BDF) Program Package: Methodologies and ApplicationsJournal of Theoretical and Computational Chemistry2003157
3PROTEIN STRUCTURE: INSIGHTS FROM GRAPH THEORYJournal of Theoretical and Computational Chemistry2002153
4FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONSJournal of Theoretical and Computational Chemistry2002136
5Binary chemical reaction with activation energy in dissipative flow of non-Newtonian nanomaterialJournal of Theoretical and Computational Chemistry202084
6ALGEBRAIC EQUATION AND ITERATIVE OPTIMIZATION FOR THE OPTIMIZED EFFECTIVE POTENTIAL IN DENSITY FUNCTIONAL THEORYJournal of Theoretical and Computational Chemistry200382
7SIX-DIMENSIONAL DYNAMICS OF DISSOCIATIVE CHEMISORPTION OF H2 ON METAL SURFACESJournal of Theoretical and Computational Chemistry200582
8Benchmark study of the linear and nonlinear optical polarizabilities in proto-type NLO molecule of para-nitroanilineJournal of Theoretical and Computational Chemistry201974
9MOLECULAR TAILORING APPROACH: TOWARDS PC-BASED AB INITIO TREATMENT OF LARGE MOLECULESJournal of Theoretical and Computational Chemistry200672
10USING WAVELETS TO EXTEND QUANTUM DYNAMICS CALCULATIONS TO TEN OR MORE DEGREES OF FREEDOMJournal of Theoretical and Computational Chemistry200371
11REDUCED GRADIENT METHODS AND THEIR RELATION TO REACTION PATHSJournal of Theoretical and Computational Chemistry200369
12Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cellsJournal of Theoretical and Computational Chemistry202067
13EXPONENTIAL PROPAGATORS (INTEGRATORS) FOR THE TIME-DEPENDENT SCHRÖDINGER EQUATIONJournal of Theoretical and Computational Chemistry201360
14TOWARD THE MECHANISM OF LONG-RANGE CHARGE TRANSFER IN DNA: THEORIES AND MODELSJournal of Theoretical and Computational Chemistry200248
15Atom-Bond Electronegativity Equalization Method and its Applications Based on Density Functional TheoryJournal of Theoretical and Computational Chemistry200348
16ACCURATE AND HIGHLY EFFICIENT CALCULATION OF THE O(1D)HCl VIBRATIONAL BOUND STATES, USING A COMBINATION OF METHODSJournal of Theoretical and Computational Chemistry200347
17ADENINE TAUTOMER ELECTRONIC STRUCTURAL SIGNATURES STUDIED USING DUAL SPACE ANALYSISJournal of Theoretical and Computational Chemistry200543
18TOWARDS A MOLECULAR THEORY FOR THE VAN DER WAALS–MAXWELL DESCRIPTION OF FLUID PHASE TRANSITIONSJournal of Theoretical and Computational Chemistry200241
19DETERMINATION OF THE OXIDATION POTENTIALS OF PYROGALLOL AND SOME OF ITS DERIVATIVES: THEORY AND EXPERIMENTJournal of Theoretical and Computational Chemistry200741
20Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocagesJournal of Theoretical and Computational Chemistry202040
21REACTION RATES: ACCURATE QUANTUM DYNAMICAL CALCULATIONS FOR POLYATOMIC SYSTEMSJournal of Theoretical and Computational Chemistry200239
22QUANTUM TRANSPORT AND CURRENT-TRIGGERED DYNAMICS IN MOLECULAR TUNNEL JUNCTIONSJournal of Theoretical and Computational Chemistry200339
23FORMIC ACID DEHYDROGENATION ON SURFACES — A REVIEW OF COMPUTATIONAL ASPECTJournal of Theoretical and Computational Chemistry201339
24EXACT AND CONSTRAINED KINETIC ENERGY OPERATORS IN POLYSPHERICAL COORDINATESJournal of Theoretical and Computational Chemistry200338
25FORWARD-BACKWARD SEMICLASSICAL SIMULATION OF DYNAMICAL PROCESSES IN LIQUIDSJournal of Theoretical and Computational Chemistry200438
26Compressibility oftert-Butyl Alcohol-Water Mixtures: The Rism TheoryJournal of Theoretical and Computational Chemistry200337
27CALCULATION OF TRANSITION AMPLITUDES WITH A SINGLE LANCZOS PROPAGATIONJournal of Theoretical and Computational Chemistry200236
28A NEW SCALE OF ELECTRONEGATIVITY BASED ON ABSOLUTE RADII OF ATOMSJournal of Theoretical and Computational Chemistry200536
29EXTENSION OF ENERGY DENSITY ANALYSIS TO TREATING CHEMICAL BONDS IN MOLECULESJournal of Theoretical and Computational Chemistry200536
30On the modeling of polar component of solvation energy using smooth Gaussian-based dielectric functionJournal of Theoretical and Computational Chemistry201436
31CALCULATING ACCURATE REDOX POTENTIALS IN ENZYMES WITH A COMBINED QM/MM FREE ENERGY PERTURBATION APPROACHJournal of Theoretical and Computational Chemistry200235
32MODEL REAL-TIME QUANTUM DYNAMICAL SIMULATIONS OF PROTON TRANSFER IN THE GREEN FLUORESCENT PROTEIN (GFP)Journal of Theoretical and Computational Chemistry200735
33MULTISCALE, MULTIPHYSICS AND MULTIDOMAIN MODELS I: BASIC THEORYJournal of Theoretical and Computational Chemistry201335
34TIME DEPENDENT DENSITY FUNCTIONAL METHODS AND THEIR APPLICATION TO CHEMICAL PHYSICSJournal of Theoretical and Computational Chemistry200434
35FULL AB INITIO COMPUTATION OF PROTEIN-WATER INTERACTION ENERGIESJournal of Theoretical and Computational Chemistry200433
36THEORETICAL AND EXPERIMENTAL STUDY OF ELECTRICAL AND ELECTROCHEMICAL PROPERTIES OF (E)-3-(4, 5-DIHYDROXY-2-(PHENYLSULPHONYL) PHENYL) ACRYLIC ACID AS A NEW CAFFEIC ACID DERIVATIVEJournal of Theoretical and Computational Chemistry200733
37THE COOPERATIVITY BETWEEN HYDROGEN AND HALOGEN BONDSJournal of Theoretical and Computational Chemistry200833
38A THEORETICAL STUDY ON THE ANTIOXIDANT PROPERTY OF GALLIC ACID AND ITS DERIVATIVESJournal of Theoretical and Computational Chemistry201233
39Magnetohydrodynamic (MHD) stagnation point flow of Casson fluid over a stretched surface with homogeneous–heterogeneous reactionsJournal of Theoretical and Computational Chemistry201733
40ELECTRON TRANSFER REACTIONS COUPLED TO PROTON TRANSLOCATION: CYTOCHROME OXIDASE, PROTON PUMPS, AND BIOLOGICAL ENERGY TRANSDUCTIONJournal of Theoretical and Computational Chemistry200331
41COMPUTATION OF MULTICENTER NUCLEAR-ATTRACTION INTEGRALS OF INTEGER AND NONINTEGER n SLATER ORBITALS USING AUXILIARY FUNCTIONSJournal of Theoretical and Computational Chemistry200230
42VIBRATIONAL DYNAMICS AND POTENTIAL ENERGY DISTRIBUTION OF TWO WELL-KNOWN NEUROTRANSMITTER RECEPTORS: TYRAMINE AND DOPAMINE HYDROCHLORIDEJournal of Theoretical and Computational Chemistry200929
43Quantum-chemical study on relationship between structure and antioxidant properties of hepatoprotective compounds occurring in Cynara scolymus and Silybum marianumJournal of Theoretical and Computational Chemistry201429
44RESONANCES IN H+HLi SCATTERING FOR NONZERO TOTAL ANGULAR MOMENTUM (J > 0): A TIME-DEPENDENT WAVE PACKET APPROACHJournal of Theoretical and Computational Chemistry200628
45SEMICLASSICAL ELECTRONEGATIVITY AND CHEMICAL HARDNESSJournal of Theoretical and Computational Chemistry200728
46QUANTUM MECHANICAL DESCRIPTION OF THE INTERACTIONS BETWEEN DNA AND 9,10-ANTHRAQUINONEJournal of Theoretical and Computational Chemistry200828
47THE PERFORMANCE OF SELECTED AB INITIO METHODS IN ESTIMATING ELECTRON BINDING ENERGIES OF SUPERHALOGEN ANIONSJournal of Theoretical and Computational Chemistry201128
48DFT computations on the hydrogen bonding interactions between methacrylic acid-trimethylolpropane trimethacrylate copolymers and letrozole as drug delivery systemsJournal of Theoretical and Computational Chemistry201628
49Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO–LUMO and NLO properties of 2-nitroacetophenone based on DFT calculationsJournal of Theoretical and Computational Chemistry201628
50MODELING VIBRATIONAL SPECTRA USING THE SELF-CONSISTENT CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING METHOD II: INFRARED SPECTRAJournal of Theoretical and Computational Chemistry200527