Top keywords in computational chemistry 301–400 of 6,848 results
Keywords Publications Citations  
301
Clustering Method 19 304
302
Boundary Element Method 24 303
303
Statistical Mechanics 65 302
304
Born Oppenheimer 141 301
305
Function Approximation 15 301
306
Many Body Perturbation Theory 106 299
307
Basis Set Superposition Error 185 299
308
Configuration Space 65 296
309
Graphic Processing Unit 17 294
310
Relativistic Effects 202 290
311
Dna Sequence 43 289
312
Integral Equation 60 288
313
Information Content 41 284
314
Graphical Representation 47 282
315
Simulation Study 20 281
316
Blood Brain Barrier 26 278
317
Solvent Accessible Surface Area 39 275
318
Nonlinear Optics 156 275
319
Plane Waves 100 274
320
Rate Constant 288 272
321
Polycyclic Aromatic Hydrocarbon 99 270
322
Saddle Point 120 267
323
Evolutionary Algorithm 23 267
324
hartree fock approximation 47 266
325
Theoretical Model 137 263
326
Energy Gap 194 261
327
Critical Point 171 260
328
Amino Acid Composition 16 260
329
Complete Basis Set 152 258
330
Protein Sequence 42 258
331
Search Strategy 17 257
332
Point of View 135 257
333
Rigid Body 26 256
334
Symmetry Breaking 49 255
335
Distance Geometry 34 255
336
Complex Structure 50 255
337
Metal Ion 178 254
338
restricted hartree fock 141 253
339
Experimental Study 136 253
340
Protein Design 23 252
341
Nickel 342 251
342
Distance Matrix 36 251
343
Effective Potential 89 249
344
Band Structure 223 249
345
Optimal Method 35 248
346
Multivariate Regression 12 248
347
Large Data Sets 24 247
348
Local Minima 104 246
349
Protein Complex 35 245
350
Self Consistent Reaction Field 132 242
351
Ir Spectra 131 240
352
Angular Momentum 106 239
353
Graph Matching 6 239
354
Hybrid Method 57 238
355
Partition Function 45 236
356
Expert System 56 235
357
Characteristic Polynomial 59 235
358
Neural Network Model 20 234
359
Heterogeneous Network 2 234
360
Eigenvectors 77 234
361
Protein Structure Prediction 38 233
362
ke ywords 7 233
363
Geometric Structure 186 233
364
Experimental Method 13 232
365
Tight Binding 117 231
366
Vapor Pressure 17 231
367
Degeneration 160 231
368
Decision Tree 16 229
369
Random Forest 23 228
370
Model Development 41 228
371
Cluster Model 169 228
372
Dead End Elimination 12 227
373
Global Optimization 39 225
374
Statistical Significance 36 224
375
Pseudo Amino Acid Composition 7 224
376
Optical Properties 129 222
377
Nonlinear Mapping 11 222
378
Least Square 85 222
379
Unitary Group 75 221
380
Parallel Applications 1 221
381
Free Radical 124 218
382
External Validity 30 212
383
Experimental Measurement 98 212
384
Phase Transition 85 211
385
X-ray Crystal Structure 52 211
386
Shape Descriptor 19 209
387
Atomistic Simulation 33 209
388
Statistical Method 24 207
389
High Energy 116 207
390
Vibrational Circular Dichroism 26 206
391
Binding Protein 33 206
392
Spherical Harmonic 53 205
393
Mean Field 30 203
394
Finite Difference Method 19 203
395
Structure Determination 119 200
396
Leave One Out 28 199
397
Particle System 22 199
398
Long Period 1 198
399
First Fit 1 198
400
Topological Analysis 115 198