# | Title | Journal | Year | Citations |
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1 | ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD | Journal of Theoretical and Computational Chemistry | 2012 | 384 |
2 | The Beijing Density Functional (BDF) Program Package: Methodologies and Applications | Journal of Theoretical and Computational Chemistry | 2003 | 157 |
3 | PROTEIN STRUCTURE: INSIGHTS FROM GRAPH THEORY | Journal of Theoretical and Computational Chemistry | 2002 | 153 |
4 | FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS | Journal of Theoretical and Computational Chemistry | 2002 | 136 |
5 | Binary chemical reaction with activation energy in dissipative flow of non-Newtonian nanomaterial | Journal of Theoretical and Computational Chemistry | 2020 | 84 |
6 | ALGEBRAIC EQUATION AND ITERATIVE OPTIMIZATION FOR THE OPTIMIZED EFFECTIVE POTENTIAL IN DENSITY FUNCTIONAL THEORY | Journal of Theoretical and Computational Chemistry | 2003 | 82 |
7 | SIX-DIMENSIONAL DYNAMICS OF DISSOCIATIVE CHEMISORPTION OF H2 ON METAL SURFACES | Journal of Theoretical and Computational Chemistry | 2005 | 82 |
8 | Benchmark study of the linear and nonlinear optical polarizabilities in proto-type NLO molecule of para-nitroaniline | Journal of Theoretical and Computational Chemistry | 2019 | 74 |
9 | MOLECULAR TAILORING APPROACH: TOWARDS PC-BASED AB INITIO TREATMENT OF LARGE MOLECULES | Journal of Theoretical and Computational Chemistry | 2006 | 72 |
10 | USING WAVELETS TO EXTEND QUANTUM DYNAMICS CALCULATIONS TO TEN OR MORE DEGREES OF FREEDOM | Journal of Theoretical and Computational Chemistry | 2003 | 71 |
11 | REDUCED GRADIENT METHODS AND THEIR RELATION TO REACTION PATHS | Journal of Theoretical and Computational Chemistry | 2003 | 69 |
12 | Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells | Journal of Theoretical and Computational Chemistry | 2020 | 67 |
13 | EXPONENTIAL PROPAGATORS (INTEGRATORS) FOR THE TIME-DEPENDENT SCHRÖDINGER EQUATION | Journal of Theoretical and Computational Chemistry | 2013 | 60 |
14 | TOWARD THE MECHANISM OF LONG-RANGE CHARGE TRANSFER IN DNA: THEORIES AND MODELS | Journal of Theoretical and Computational Chemistry | 2002 | 48 |
15 | Atom-Bond Electronegativity Equalization Method and its Applications Based on Density Functional Theory | Journal of Theoretical and Computational Chemistry | 2003 | 48 |
16 | ACCURATE AND HIGHLY EFFICIENT CALCULATION OF THE O(1D)HCl VIBRATIONAL BOUND STATES, USING A COMBINATION OF METHODS | Journal of Theoretical and Computational Chemistry | 2003 | 47 |
17 | ADENINE TAUTOMER ELECTRONIC STRUCTURAL SIGNATURES STUDIED USING DUAL SPACE ANALYSIS | Journal of Theoretical and Computational Chemistry | 2005 | 43 |
18 | TOWARDS A MOLECULAR THEORY FOR THE VAN DER WAALS–MAXWELL DESCRIPTION OF FLUID PHASE TRANSITIONS | Journal of Theoretical and Computational Chemistry | 2002 | 41 |
19 | DETERMINATION OF THE OXIDATION POTENTIALS OF PYROGALLOL AND SOME OF ITS DERIVATIVES: THEORY AND EXPERIMENT | Journal of Theoretical and Computational Chemistry | 2007 | 41 |
20 | Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages | Journal of Theoretical and Computational Chemistry | 2020 | 40 |
21 | REACTION RATES: ACCURATE QUANTUM DYNAMICAL CALCULATIONS FOR POLYATOMIC SYSTEMS | Journal of Theoretical and Computational Chemistry | 2002 | 39 |
22 | QUANTUM TRANSPORT AND CURRENT-TRIGGERED DYNAMICS IN MOLECULAR TUNNEL JUNCTIONS | Journal of Theoretical and Computational Chemistry | 2003 | 39 |
23 | FORMIC ACID DEHYDROGENATION ON SURFACES — A REVIEW OF COMPUTATIONAL ASPECT | Journal of Theoretical and Computational Chemistry | 2013 | 39 |
24 | EXACT AND CONSTRAINED KINETIC ENERGY OPERATORS IN POLYSPHERICAL COORDINATES | Journal of Theoretical and Computational Chemistry | 2003 | 38 |
25 | FORWARD-BACKWARD SEMICLASSICAL SIMULATION OF DYNAMICAL PROCESSES IN LIQUIDS | Journal of Theoretical and Computational Chemistry | 2004 | 38 |
26 | Compressibility oftert-Butyl Alcohol-Water Mixtures: The Rism Theory | Journal of Theoretical and Computational Chemistry | 2003 | 37 |
27 | CALCULATION OF TRANSITION AMPLITUDES WITH A SINGLE LANCZOS PROPAGATION | Journal of Theoretical and Computational Chemistry | 2002 | 36 |
28 | A NEW SCALE OF ELECTRONEGATIVITY BASED ON ABSOLUTE RADII OF ATOMS | Journal of Theoretical and Computational Chemistry | 2005 | 36 |
29 | EXTENSION OF ENERGY DENSITY ANALYSIS TO TREATING CHEMICAL BONDS IN MOLECULES | Journal of Theoretical and Computational Chemistry | 2005 | 36 |
30 | On the modeling of polar component of solvation energy using smooth Gaussian-based dielectric function | Journal of Theoretical and Computational Chemistry | 2014 | 36 |
31 | CALCULATING ACCURATE REDOX POTENTIALS IN ENZYMES WITH A COMBINED QM/MM FREE ENERGY PERTURBATION APPROACH | Journal of Theoretical and Computational Chemistry | 2002 | 35 |
32 | MODEL REAL-TIME QUANTUM DYNAMICAL SIMULATIONS OF PROTON TRANSFER IN THE GREEN FLUORESCENT PROTEIN (GFP) | Journal of Theoretical and Computational Chemistry | 2007 | 35 |
33 | MULTISCALE, MULTIPHYSICS AND MULTIDOMAIN MODELS I: BASIC THEORY | Journal of Theoretical and Computational Chemistry | 2013 | 35 |
34 | TIME DEPENDENT DENSITY FUNCTIONAL METHODS AND THEIR APPLICATION TO CHEMICAL PHYSICS | Journal of Theoretical and Computational Chemistry | 2004 | 34 |
35 | FULL AB INITIO COMPUTATION OF PROTEIN-WATER INTERACTION ENERGIES | Journal of Theoretical and Computational Chemistry | 2004 | 33 |
36 | THEORETICAL AND EXPERIMENTAL STUDY OF ELECTRICAL AND ELECTROCHEMICAL PROPERTIES OF (E)-3-(4, 5-DIHYDROXY-2-(PHENYLSULPHONYL) PHENYL) ACRYLIC ACID AS A NEW CAFFEIC ACID DERIVATIVE | Journal of Theoretical and Computational Chemistry | 2007 | 33 |
37 | THE COOPERATIVITY BETWEEN HYDROGEN AND HALOGEN BONDS | Journal of Theoretical and Computational Chemistry | 2008 | 33 |
38 | A THEORETICAL STUDY ON THE ANTIOXIDANT PROPERTY OF GALLIC ACID AND ITS DERIVATIVES | Journal of Theoretical and Computational Chemistry | 2012 | 33 |
39 | Magnetohydrodynamic (MHD) stagnation point flow of Casson fluid over a stretched surface with homogeneous–heterogeneous reactions | Journal of Theoretical and Computational Chemistry | 2017 | 33 |
40 | ELECTRON TRANSFER REACTIONS COUPLED TO PROTON TRANSLOCATION: CYTOCHROME OXIDASE, PROTON PUMPS, AND BIOLOGICAL ENERGY TRANSDUCTION | Journal of Theoretical and Computational Chemistry | 2003 | 31 |
41 | COMPUTATION OF MULTICENTER NUCLEAR-ATTRACTION INTEGRALS OF INTEGER AND NONINTEGER n SLATER ORBITALS USING AUXILIARY FUNCTIONS | Journal of Theoretical and Computational Chemistry | 2002 | 30 |
42 | VIBRATIONAL DYNAMICS AND POTENTIAL ENERGY DISTRIBUTION OF TWO WELL-KNOWN NEUROTRANSMITTER RECEPTORS: TYRAMINE AND DOPAMINE HYDROCHLORIDE | Journal of Theoretical and Computational Chemistry | 2009 | 29 |
43 | Quantum-chemical study on relationship between structure and antioxidant properties of hepatoprotective compounds occurring in Cynara scolymus and Silybum marianum | Journal of Theoretical and Computational Chemistry | 2014 | 29 |
44 | RESONANCES IN H+HLi SCATTERING FOR NONZERO TOTAL ANGULAR MOMENTUM (J > 0): A TIME-DEPENDENT WAVE PACKET APPROACH | Journal of Theoretical and Computational Chemistry | 2006 | 28 |
45 | SEMICLASSICAL ELECTRONEGATIVITY AND CHEMICAL HARDNESS | Journal of Theoretical and Computational Chemistry | 2007 | 28 |
46 | QUANTUM MECHANICAL DESCRIPTION OF THE INTERACTIONS BETWEEN DNA AND 9,10-ANTHRAQUINONE | Journal of Theoretical and Computational Chemistry | 2008 | 28 |
47 | THE PERFORMANCE OF SELECTED AB INITIO METHODS IN ESTIMATING ELECTRON BINDING ENERGIES OF SUPERHALOGEN ANIONS | Journal of Theoretical and Computational Chemistry | 2011 | 28 |
48 | DFT computations on the hydrogen bonding interactions between methacrylic acid-trimethylolpropane trimethacrylate copolymers and letrozole as drug delivery systems | Journal of Theoretical and Computational Chemistry | 2016 | 28 |
49 | Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO–LUMO and NLO properties of 2-nitroacetophenone based on DFT calculations | Journal of Theoretical and Computational Chemistry | 2016 | 28 |
50 | MODELING VIBRATIONAL SPECTRA USING THE SELF-CONSISTENT CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING METHOD II: INFRARED SPECTRA | Journal of Theoretical and Computational Chemistry | 2005 | 27 |