Journal of Chemical Theory and Computation

5.3(top 5%)

impact factor

8.3K(top 2%)

papers

409.7K(top 1%)

citations

229(top 1%)

h-index

5.4(top 5%)

impact factor

9.5K

all documents

441.0K

doc citations

425(top 1%)

g-index

Top Authors (by citations)

#	Author	Articles	Citations	R ARank	R CRank
1	Donald G Truhlar	152	18,840	2	3
2	Berk Hess	5	17,967	2	2
3	David van der Spoel	14	16,490	1	1
4	Erik R Lindahl	6	15,068	3	1
5	Carsten Kutzner	3	13,985	1	1
6	Alexander D Mackerell	48	10,902	1	2
7	Carlos L Simmerling	17	9,714	1	1
8	Yan Zhao	17	8,931	2	3
9	Thomas E Cheatham	15	8,761	1	1
10	Lauren Wickstrom	6	7,596	1	1
11	Siewert-Jan Marrink	23	7,485	3	2
12	Kevin E Hauser	1	7,322	1	1
13	Stefan Grimme	22	6,957	7	3
14	Frank Neese	54	6,607	4	5
16	Denis Jacquemin	53	6,144	1	1
17	Sebastian Ehlert	23	5,980	4	3
18	Carlo Adamo	36	5,962	3	2
19	Jean-Philip Piquemal	39	5,943	1	1
20	D Peter Tieleman	17	5,823	2	2
21	William L Jorgensen	29	5,720	2	3
22	Pavel Hobza	43	5,691	2	3
23	Daniel R Roe	4	5,486	1	1
24	Wolfgang Damm	7	5,336	1	1
25	Robert B Best	13	5,281	4	1
26	Richard A Friesner	30	5,272	1	2
27	Scott Le Grand	3	5,127	1	1
28	Adrian E Roitberg	21	5,095	1	2
29	Chuanjie Wu	7	4,825	1	1
30	Andreas W Götz	13	4,787	1	1
31	Benoı̂t Roux	46	4,692	1	3
32	Jan H Jensen	6	4,676	7	2
33	Benoit Roux	46	4,673	1	1
34	Vicenzo Barone	77	4,666	2	5
36	Michał Rostkowski	3	4,565	2	1
37	Mats Hm Olsson	2	4,557	3	1
38	Jan Řezáč	31	4,536	1	1
39	Jiřı́ Šponer	51	4,474	2	1
40	Michal Otyepka	40	4,374	1	1
41	Jeetain Mittal	4	4,364	8	1
42	Lingle Wang	15	4,342	1	1
43	Pedro E. M. Lopes	4	4,298	1	2
43	Pedro E M Lopes	4	4,298	1	1
45	Xavier Periole	6	4,287	1	1
46	Michael Feig	12	4,172	4	2
47	Edward D Harder	8	3,999	1	1
48	Vijay S Pande	14	3,926	2	1
49	Weitao Yang	22	3,833	2	5
49	Wonpil Im	19	3,833	3	3
51	Yifei Qi	17	3,831	4	1
52	Xiao Zhu	5	3,808	2	1
53	Julia Contreras-Garcia	10	3,701	2	2
54	David A Case	10	3,672	7	5
55	Markus K Dahlgren	3	3,629	1	1
56	Jumin Lee	7	3,502	1	1
57	Erin Johnson	15	3,379	2	3
59	Robin Chaudret	7	3,360	1	1
60	Edward Harder	7	3,340	1	1
61	C David Sherrill	21	3,312	3	3
62	Jeffery B Klauda	8	3,197	4	2
63	Holger Gohlke	10	3,190	5	2
64	Todd J Martinez	28	3,187	3	3
65	Kenneth M Merz Jr	43	3,082	2	3
66	Charles L Brooks	15	3,049	6	2
67	Marcus Elstner	25	3,005	1	1
68	Jingjing Zheng	10	2,998	1	1
69	Petr Jurečka	17	2,971	1	1
70	David N Beratan	4	2,934	11	2
72	Martin Head-Gordon	51	2,842	2	7
73	Christoph Bannwarth	4	2,806	3	1
74	Marie Zgarbova	13	2,773	1	1
75	Sunhwan Jo	5	2,767	3	2
76	Markus Reiher	39	2,735	2	3
77	Tsjerk A Wassenaar	7	2,734	1	1
78	Justin A Lemkul	4	2,728	3	1
79	Ilaria Ciofini	15	2,699	4	1
80	Benedetta Mennucci	36	2,694	3	5
81	Robert Abel	6	2,679	1	1
82	Christopher Cramer	22	2,661	6	5
83	Min Sun Yeom	3	2,642	1	1
84	Dimitrios A Pantazis	15	2,571	1	1
85	Jong Cheol Jeong	1	2,567	1	1
85	Shuai Wei	1	2,567	6	1
87	Walter Thiel	34	2,468	4	4
88	Pavel Banáš	21	2,435	1	1
89	Jochen Autschbach	39	2,427	2	2
90	Pengyu Ren	23	2,422	1	2
91	Edward G Hohenstein	13	2,396	2	3
92	Luca Monticelli	3	2,372	3	1
93	Dmitry Lupyan	1	2,349	2	1
94	Frank Noé	17	2,329	2	2
95	Laura Gagliardi	38	2,327	3	3
96	Kevin E Riley	10	2,319	1	1
97	J Andrew Mccammon	24	2,315	3	5
98	Jochen Hub	8	2,279	2	1
99	Alan E Mark	11	2,238	4	4
100	Ivan S Ufimtsev	7	2,198	1	1
101	Ronald G Larson	1	2,178	21	1
102	Michele Parrinello	37	2,177	3	9
103	Michael Gaus	7	2,176	1	1
104	O Anatole Von Lilienfeld	15	2,116	2	3
105	Chris Oostenbrink	15	2,111	3	2
106	Lars Goerigk	10	2,101	1	3
107	Roland H Lindh	29	2,100	2	4
108	Julien Bloino	18	2,070	2	1
109	Rainer Arnold Böckmann	5	2,043	3	1
110	John D Chodera	15	2,022	1	3
111	Bert L De Groot	8	2,009	5	3
112	Michael R Shirts	25	1,990	1	3
113	Christophe Chipot	28	1,988	1	3
114	Julian Tirado-Rives	11	1,982	2	3
115	Leeor Kronik	20	1,973	2	2
116	Chao Lu	7	1,951	1	1
117	Jacob Kongsted	47	1,944	1	1
118	Woody Sherman	8	1,894	2	4
119	Massimo Olivucci	23	1,860	2	2
120	Jay W Ponder	13	1,854	1	3
121	Gregory A Voth	48	1,848	4	5
122	Henry F Schaefer	39	1,832	5	6
123	Martin Stroet	5	1,823	1	1
124	David Poger	5	1,820	2	1
125	Francesco Paesani	22	1,812	2	1
126	Alpeshkumar K Malde	8	1,811	1	1
127	Helgi I Ingólfsson	7	1,773	2	1
128	Yujie Wu	5	1,758	2	1
129	Sebastian Mai	14	1,736	2	1
130	Felix Plasser	12	1,732	2	2
131	David Baker	6	1,726	23	13
131	Jan M L Martin	12	1,726	6	4
133	Leticia Gonzalez	21	1,712	4	1
134	Aleksandr V Marenich	11	1,690	1	3
135	A Eugene Deprince, Iii	16	1,686	2	1
136	Lori A Burns	6	1,681	2	2
137	Kristine Pierloot	14	1,679	2	1
138	Qiang Cui	15	1,667	2	2
139	Francesco Aquilante	12	1,658	2	3
140	Ali Alavi	15	1,651	2	2
141	Alexandre Tkatchenko	16	1,645	5	4
142	Dong Xu	1	1,633	22	1
142	Mark J Williamson	1	1,633	3	1
144	Malgorzata Biczysko	10	1,627	4	1
145	Philip Bradley	3	1,618	2	2
146	Fabrizio Santoro	23	1,611	1	1
147	Darrin M York	26	1,572	1	3
148	Gustavo E Scuseria	18	1,554	3	4
149	Frank Jensen	21	1,545	2	2
150	Michal Pitoňák	13	1,535	1	2
151	Giovanni Li Manni	12	1,526	1	1
152	Edward F Valeev	12	1,514	2	3
153	Juerg Hutter	15	1,491	2	5
154	Ulf Ryde	29	1,487	1	3
155	Francesco A Evangelista	15	1,484	2	2
156	Kendall Houk	9	1,471	13	6
156	Jiali Gao	22	1,471	2	2
158	Hahnbeom Park	4	1,470	2	2
160	Pramod C Nair	2	1,440	2	1
161	Roi Baer	14	1,438	2	3
162	Masaaki Saitow	6	1,420	2	1
163	Philippe H Hünenberger	25	1,419	1	3
164	Clément Arnarez	2	1,417	3	1
165	Vikram Khipple Mulligan	2	1,414	5	1
166	David L Mobley	22	1,403	2	3
167	Olgun Guvench	4	1,387	1	1
168	Rhiju Das	2	1,379	17	4
169	Oleg Prezhdo	6	1,375	14	7
170	Mariusz P Mitoraj	2	1,369	11	1
170	Artur Michalak	2	1,369	8	1
172	Xiaosong Li	33	1,355	2	2
172	Garnet Chan	22	1,355	2	2
174	Lars V Schäfer	6	1,352	5	1
175	Alexey V Akimov	9	1,346	3	1
176	Philipp Marquetand	5	1,345	4	1
177	Ryan M Richard	6	1,339	3	2
178	Pengfei Li	7	1,335	1	1
179	Michael Bühl	9	1,329	3	1
180	Ken A Dill	18	1,323	3	8
181	Andrew C Simmonett	12	1,313	3	3
182	Filippo Lipparini	28	1,298	1	1
183	Michael K Gilson	25	1,290	1	5
184	Gerald Knizia	9	1,278	2	3
185	Daniel G A Smith	6	1,277	2	1
186	Brian Kuhlman	3	1,272	14	5
187	Modesto Orozco López	22	1,261	3	6
188	Robert M Parrish	7	1,260	2	2
189	Denis Andrienko	11	1,253	2	2
191	Matthew J O'meara	2	1,236	2	2
191	Tanja Kortemme	2	1,236	12	4
191	Niranjan Govind	23	1,236	1	3
191	Andrew Leaver-Fay	2	1,236	1	2
195	Uğur Bozkaya	11	1,233	2	1
196	Guillermo Pérez-Hernández	4	1,228	1	1
197	Celestino Angeli	9	1,223	3	2
198	Giovanni Bussi	16	1,222	1	4
199	Igor V Vorobyov	6	1,219	2	3
199	Kristyna Pluhackova	5	1,219	1	1
201	Shunyang Wang	16	1,217	1	3
202	Joost VandeVondele	9	1,215	3	5
203	Yinglong Miao	8	1,203	2	1
204	Gábor I Csonka	19	1,199	1	3
204	Steven Vancoillie	7	1,199	1	2
206	Pierre-Francois Loos	25	1,196	2	1
207	Justin M Turney	10	1,193	2	1
208	Paul Ayers	20	1,186	5	5
209	Sason Shaik	19	1,180	5	7
209	Konrad Patkowski	7	1,180	2	2
211	Matthias Scheffler	5	1,175	8	7
212	Rebecca K Carlson	6	1,174	1	2
213	Callum J Dickson	3	1,163	1	1
214	Kwang S Kim	22	1,157	5	12
215	Quan Manh Phung	10	1,154	1	1
216	Qin Wu	4	1,147	3	2
216	Ian Gould	2	1,147	4	2
218	Igor Schapiro	6	1,143	1	2
218	Angel Martín Pendás	10	1,143	6	2
220	Xuefei Xu	9	1,142	2	1
221	Florian Weigend	13	1,140	5	5
222	Francesc Illas Riera	20	1,129	8	7
222	Volodymyr Babin	4	1,129	2	1
224	Stefan Knecht	10	1,128	3	3
225	T Daniel Crawford	6	1,124	3	3
226	Andreas Dreuw	16	1,120	2	1
227	Giovanni Scalmani	25	1,115	1	3
228	Roland L Dunbrack	2	1,110	15	5
229	Robin M Betz	2	1,108	1	1
230	Richard W Pastor	12	1,101	4	4
231	Dimitrios G Liakos	5	1,093	1	1
232	Alexander Yu Sokolov	10	1,091	2	2
233	Clemence Corminboeuf	12	1,090	1	1
233	Giacomo Prampolini	28	1,090	1	1
235	John A Montgomery Jr	2	1,087	6	2
236	Louis Lagardère	18	1,084	1	1
237	Ashutosh Kumar	3	1,083	3	1
237	Ashutosh Kumar	3	1,083	1	1
239	Matthias S Rupp	2	1,078	7	2
241	Philip Shushkov	1	1,072	4	1
242	Clark Landis	2	1,070	11	4
243	Knut Teigen	1	1,068	11	1
244	Andrew M James	2	1,067	1	1
244	Rollin A King	2	1,067	2	2
246	Michael Gilson	22	1,062	1	6
247	Evelio E Francisco Miguélez	6	1,061	8	3
247	Bryan M Wong	14	1,061	2	1
249	Per-Åke Malmqvist	3	1,046	4	5
250	Manuel Sparta	8	1,042	1	1
251	Jeffrey J Gray	3	1,041	11	4
251	Rebecca F Alford	3	1,041	1	1
253	Anna I Krylov	17	1,040	4	6
254	Michael S Pacella	2	1,036	1	1
255	Yu Takano	3	1,035	12	1
256	Kalli Kappel	1	1,032	6	1
256	Jason W Labonte	1	1,032	3	1
256	Jeliazko R Jeliazkov	1	1,032	4	1
256	Richard A Bonneau	1	1,032	30	6
260	Xiao Wang	5	1,030	1	1
261	Thomas Frauenheim	18	1,025	7	8
262	Alex H De Vries	8	1,024	1	3
263	Christopher J Stein	4	1,022	1	1
264	Bun Chan	21	1,018	2	1
264	Roberto Di Remigio	3	1,018	2	1
266	Ursula Röthlisberger	28	1,016	1	9
267	Jógvan Magnus Haugaard Olsen	25	1,009	1	2
268	Giulia Galli	15	995	2	3
269	Philippe Derreumaux	10	993	4	4
270	Tamar Stein	2	986	2	2
271	Thomas Heine	10	985	10	9
272	Paul J Van Maaren	5	982	1	1
273	Michiel Jan van Setten	9	981	2	3
274	Rommie E Amaro	11	980	3	1
275	Ignacio Fdez Galván	13	974	1	2
275	Orlando Acevedo	8	974	1	1
277	Xiao Wang	2	972	3	7
278	Alessio Valentini	6	971	1	2
280	Michel A Cuendet	4	969	2	2
281	Jérôme F Gonthier	2	968	2	1
282	Claudia Filippi	18	962	1	1
283	Benjamin P Pritchard	1	961	2	2
284	Yan Zhao	1	956	56	10
285	Jan-Hendrik Prinz	3	955	2	2
287	Markus Meuwly	19	948	4	2
288	Gregory R Medders	6	947	1	1
289	Sivan Refaely-Abramson	3	944	3	1
290	Christian Ochsenfeld	35	943	2	6
291	Sebastian Wouters	4	937	2	1
292	Luis Manuel Frutos Gaite	9	936	1	2
293	Krishnan Raghavachari	28	935	1	3
294	Fabian Paul	4	932	2	2
295	Hrant P Hratchian	8	930	2	2
296	John M Herbert	19	926	2	4
297	Michael L Klein	10	922	4	4
298	Anthony J Stone	7	920	3	2
299	Chiara Cappelli	19	919	1	1
299	Christoph Wehmeyer	3	919	2	1
301	Steven E Wheeler	9	915	4	2
302	Helmut Grubmüller	14	912	2	5
303	Stephan N Steinmann	9	911	3	2
304	Jeffrey B Neaton	9	909	7	9
305	Mickaël G Delcey	5	908	2	2
306	Pavlo O Dral	5	907	1	1
307	Xiao He	11	905	1	2
308	Chuan Tian	3	898	1	1
309	Manoj Kumar Kesharwani	5	894	1	1
310	Xavier Blase	12	892	3	7
311	Roberto Improta	19	886	2	3
312	Ivan Duchemin	11	884	1	1
313	Moritz Hoffmann	1	876	2	1
314	He Huang	2	871	1	1
314	Leon Freitag	6	871	1	1
316	Pär Bjelkmar	1	866	4	2
317	Tomasz A Wesolowski	10	858	2	2
317	Tangui Le Bahers	1	858	11	1
319	Guillaume Lamoureux	8	853	1	2
320	Lennart Nilsson	6	847	6	4
320	Oded Hod	11	847	1	2
322	He Huang	1	843	1	1
322	Lauren Raguette	1	843	2	1
322	John Bickel	1	843	1	1
322	Kellon A A Belfon	1	843	1	1
326	Artur F Izmaylov	10	842	2	2
327	Klaus Schulten	11	841	2	7
328	Lucas Visscher	17	840	3	2
328	Veronique Van Speybroeck	18	840	3	8
330	Noa Marom	9	834	1	1
331	Troy Van Voorhis	14	833	2	4
332	Alexander A Auer	7	830	2	1
332	Adrienn Ruzsinszky	15	830	1	4
334	Stefanie A Mewes	3	829	1	1
335	Gregory Bowman	5	825	2	3
337	Jean-Luc E Bredas	8	820	17	18
337	Toon Verstraelen	16	820	1	2
339	Mark S Gordon	25	813	3	10
340	Michele Ceriotti	17	811	2	5
342	Markus Oppel	2	806	6	1
343	Alessandro Laio	12	805	1	7
344	Samer Gozem	11	804	1	1
345	Klaus-Robert Müller	3	798	22	21
345	Michael J Schnieders	10	798	1	2
347	Angelo Giussani	5	794	1	2
348	Kenneth Lopata	9	790	2	1
349	Ibon Alkorta	10	788	21	12
350	Jose Elguero	9	783	30	13
351	Michael Filatov	14	782	2	1
352	Kurt Kremer	10	781	6	7
353	Mihaly Kallay	23	778	2	2
354	Kenneth Ruud	18	775	6	7
355	Alexander P Lyubartsev	6	774	5	4
356	Nathan Luehr	5	771	1	1
357	Peter V Coveney	16	770	2	1
358	Rodrigo Galindo-Murillo	3	769	2	1
359	Martin Korth	4	766	1	1
360	Jie J Bao	5	762	1	1
361	Ivano Tavernelli	12	761	1	5
362	Patrick Rinke	9	759	4	5
363	Thomas A Manz	4	756	2	2
363	Andrew M Sand	3	756	3	1
365	Sergey I Bokarev	5	754	3	1
366	Satoshi Maeda	13	747	5	4
366	Lucian A Constantin	14	747	2	3
366	David S Sholl	4	747	15	11
369	Carles Curutchet	11	745	1	2
369	James M Stevenson	4	745	1	1
371	Juan C Sancho García	15	742	2	2
372	Valera Veryazov	3	741	5	4
372	Miguel A L Marques	15	741	4	9
372	Chad E Hoyer	3	741	2	2
375	Lin Lin	14	739	1	1
376	Gilbert Grell	3	738	2	1
376	Leo Radom	14	738	7	8
376	B Baumeier	11	738	1	1
379	Sijia S Dong	4	737	1	1
380	Mario Barbatti	14	736	4	4
381	Thomas B Pedersen	11	733	2	4
381	Sairam S Mallajosyula	4	733	2	1
383	Frédéric Gendron	3	730	4	1
384	Bálint Aradi	14	728	1	2
384	Morgane Vacher	4	728	2	1
384	Samuel T Chill	2	728	3	2
387	Bernard R Brooks	20	724	2	6
388	Marcus Lundberg	3	723	5	1
388	Nicolas Ferré	17	723	1	3
388	Adam A Holmes	4	723	1	1
391	George A Petersson	4	721	2	1
392	Marco Caricato	17	720	1	2
393	Hui Chen	14	718	2	3
394	Gerhard Hummer	11	717	7	10
395	Ciro Achille Guido	8	714	1	1
395	Mark Gordon	18	714	3	8
397	J Patrick Zobel	3	713	1	1
398	Liviu F Chibotaru	2	711	18	7
399	Qiming Sun	6	705	2	2
400	Haitao Sun	4	703	2	1
402	Oskar Weser	3	702	1	1
402	Alexander Zech	4	702	1	1
404	E Prabhu Raman	4	701	2	2
405	Katarina Roos	1	698	2	1
405	Rosendo Valero	12	698	2	3
407	Sergio Pantano	10	697	1	1
408	Hans-Joachim Werner	13	696	5	7
408	Peter Eastman	3	696	1	2
410	Sijie Luo	5	695	1	1
411	Kyle A Beauchamp	2	693	4	3
411	Christopher M Baker	5	693	1	1
413	Alexey V Onufriev	13	691	2	5
414	Hannes Jónsson	19	689	2	9
414	Alberto Baiardi	17	689	1	2
414	Miquel Solà	13	689	10	10
417	Nikolay A Bogdanov	2	686	3	1
418	Adri van Duin	10	684	6	9
419	Daniel M Zuckerman	17	682	1	2
420	Sergei Tretiak	15	681	6	14
420	Prachi Sharma	2	681	1	1
420	Lasse K Sørensen	2	681	2	1
420	Meiyuan Guo	2	681	3	1
426	Jeppe Olsen	5	676	2	3
427	Hans Lischka	6	674	12	8
427	Ferdinand Evers	5	674	5	4
429	Thijs J H Vlugt	13	673	7	5
430	Martin Kaupp	22	672	5	7
431	Daan P Geerke	8	671	1	2
431	Michael Joseph Robertson	3	671	2	2
433	Michiel Sprik	7	670	3	3
434	Giovanni Bistoni	11	669	1	1
435	Friedrich Matthias Bickelhaupt	10	668	11	10
436	Joel Creutzberg	2	667	1	1
437	Diptarka Hait	8	665	2	2
438	Liviu Ungur	1	661	16	8
438	Nike Dattani	1	661	1	1
438	Goran Kovacevic	1	661	4	1
438	Mihkel Ugandi	1	661	1	1
438	Jesper Norell	1	661	4	1
438	Marcus Johansson	1	661	1	1
444	Karol Kowalski	18	659	2	3
445	Wei Jiang	7	656	1	2
445	Cristina Puzzarini	11	656	9	5
447	Angela K Wilson	10	653	3	6
447	Thomas F Miller Iii	8	653	2	2
449	G Andrés Cisneros	11	642	1	1
450	Ernesto Moreno	1	640	5	1
450	Pedro A Valiente	1	640	10	1
450	Mario E Valdés-Tresanco	1	640	4	1
453	Zhi-Pan Liu	8	639	7	7
454	Frank DiMaio	3	638	12	7
455	Carl Caleman	2	636	10	4
456	James C Gumbart	5	635	5	3
456	Gregory A Ross	2	635	1	1
458	Cyrus Umrigar	5	633	3	3
458	Raghunathan Ramakrishnan	3	633	2	3
458	Maria J. Ramos	18	633	3	6
458	C J Umrigar	5	633	5	5
463	Diwakar Shukla	4	632	4	2
464	Ciro A Guido	6	631	1	1
465	Stephan Irle	14	628	5	6
466	Yirong Mo	11	624	4	6
467	John P Perdew	6	620	7	10
468	Mark S P Sansom	12	617	11	16
469	Nicholas J Mayhall	15	616	1	3
470	Francesc Viñes	6	612	4	4
471	Joonho Lee	11	611	2	2
471	Adrian H Elcock	16	611	1	3
473	Cesar A López	4	610	1	2
474	Gerrit Groenhof	6	609	3	3
474	Luciano T Costa	1	609	6	1
476	Éric A G Brémond	11	606	2	2
476	Matías Rodrigo Machado	7	606	1	1
478	Jeng-Da Chai	2	604	7	4
479	Adam Liwo	16	603	2	4
480	Marco Govoni	9	601	1	1
480	YIhan Shao	18	601	2	5
480	Yue Shi	2	601	1	1
483	Thomas A Niehaus	11	600	2	2
484	Cheng Shang	7	597	1	1
484	Joel Bowman	10	597	6	7
484	Riccardo Baron	9	597	1	1
484	Pedro Alexandrino Fernandes	17	597	3	7
488	Sonia Coriani	17	596	2	3
489	Abhik Ghosh	6	595	11	5
491	Christoph Junghans	6	589	2	1
491	Patrick Bultinck	12	589	5	4
493	Wenwei Zheng	2	587	7	1
493	Russo Nino	18	587	9	10
495	Joy P Ku	1	583	5	2
495	Christopher M Bruns	1	583	2	1
495	Christoph Klein	1	583	1	2
498	Jing Huang	8	582	1	3
499	Massimiliano Bonomi	8	580	2	5
499	Peter Pulay	9	580	7	8
501	Coen de Graaf	10	579	4	2
502	Nico F A Van Der Vegt	14	577	4	6
503	Ángel Rubio Secades	16	576	6	20
504	Bruno A C Horta	8	574	1	1
504	Dhruva K Chakravorty	2	574	3	1
506	Sandeep Sharma	9	572	1	1
507	Alston J Misquitta	11	571	1	3
507	Victor S Batista	16	571	4	7
507	Edward J Maginn	7	571	6	11
507	Marco Cavalli	1	571	7	1
511	Sarah Rauscher	4	570	1	2
512	Michel Caffarel	7	568	2	3
513	Pär Söderhjelm	8	567	1	1
513	János Ángyán	9	567	4	6
513	Xing Gao	6	567	1	1
516	David Danovich	8	566	3	3
517	Kwangho Nam	9	565	1	1
518	Eduard Matito	14	564	2	4
519	Emil Alexov	3	563	13	3
520	Alberto Otero de la Roza	20	562	1	4
521	Sang-Jun Park	5	560	1	1
522	Frederick R Manby	11	554	2	3
522	Georgi L Stoychev	5	554	1	1
522	William C Swope	6	554	3	3
525	alberto Perez	12	553	1	4
525	David J Tozer	11	553	5	6
527	Emilio Gallicchio	10	550	2	2
527	Denis Bucher	7	550	1	1
527	William Goddard	6	550	23	24
527	William A Goddard	6	550	18	29
531	Leonardo Guidoni	19	548	1	1
531	Peter Politzer	4	548	18	15
533	Javier Cerezo	9	546	1	1
534	Marie-Pierre Gaigeot	6	544	2	2
535	Kasper P. Kepp	4	543	9	4
536	Nohad Gresh	5	541	3	2
537	Petra Kührová	10	540	1	1
538	Troy W Whitfield	5	536	1	3
539	Teresa Head-Gordon	16	535	3	8
539	Pierre Tuffery	2	535	6	3
539	Jesus Gonzalez-Vazquez	6	535	4	1
539	Guan-De Li	1	535	1	1
543	Paolo Carloni	18	533	1	1
544	Joshua A Rackers	4	529	1	1
545	Gregory J O Beran	13	528	2	3
546	Johannes Kästner	13	527	2	4
547	Roberto Peverati	7	526	2	6
547	Alexander V Nemukhin	11	526	3	2
547	Vytautas Gapsys	4	526	2	1
547	Miroslav Krepl	9	526	1	1
551	Julien Maupetit	1	525	4	2
551	Narbe Mardirossian	4	525	2	4
553	Seung Kyu Min	8	524	1	2
553	F Javier Luque	7	524	14	10
555	Norman M Tubman	5	521	2	2
556	Angel Rubio	13	520	4	15
557	Bastien Mussard	6	518	1	1
558	Robert Izsak	9	517	2	2
559	Niel M Henriksen	10	515	1	1
559	Azzam Charaf-Eddin	5	515	1	1
561	Phillip James Stansfeld	7	514	5	3
561	Berend Smit	13	514	4	19
563	Oliver T Unke	2	513	3	2
564	Susi Lehtola	11	512	2	2
565	Ronald M Levy	11	511	2	4
565	Joseph R Lane	2	511	10	2
567	Fabio Pietrucci	10	509	1	2
568	Chao Yang	10	508	1	1
569	Andreas Hansen	6	506	2	5
570	Bing Huang	2	505	1	1
571	Tobias Schwabe	6	504	2	3
571	Chaok Seok	4	504	5	4
571	Jaroslav Koca	6	504	7	5
571	Dan Thomas Major	14	504	1	2
575	Seonghoon Kim	3	503	1	2
576	Grégoire Montavon	1	499	6	6
576	Siamac Fazli	1	499	8	2
578	Francisco José Avila Ferrer	6	498	2	1
579	Pratyush Tiwary	7	496	3	5
580	Heather J Kulik	12	492	2	3
581	Hai-Bo Yu	2	488	10	2
582	Jason D Goodpaster	6	487	1	2
582	Omar Valsson	10	487	1	2
582	Gerhard Stock	15	487	2	7
585	Martial Boggio-Pasqua	7	486	4	2
585	Susanna Monti	9	486	4	2
587	Péter R Nagy	9	481	1	2
587	Jérôme Hénin	6	481	2	4
589	François Gygi	7	479	4	8
590	John Z H Zhang	12	478	3	6
591	K Birgitta Whaley	4	477	6	5
592	Haoyu S Yu	6	476	1	2
593	Jaakko J Uusitalo	2	475	1	1
594	Shirley W I Siu	1	474	7	1
594	Dennis R Salahub	6	474	7	7
596	Boris Le Guennic	9	473	8	6
597	Sahar Sharifzadeh	3	471	3	2
598	Cecilia Clementi	8	470	3	6
598	Roberto Dias Lins Neto	6	470	1	2
598	Ilya G Ryabinkin	6	470	2	1
601	Zhi Wang	3	469	1	1
602	David A Egger	11	468	6	12
603	Henryk A Witek	6	467	3	2
603	Timothy J Giese	13	467	1	2
603	Matias R Machado	6	467	1	1
606	Thomas M Henderson	8	466	2	2
606	Chia-En A Chang	9	466	1	4
608	Manuel N Melo	4	465	2	3
608	Toru Shiozaki	11	465	2	2
608	Hai Nguyen	3	465	1	1
611	Rafael Brüschweiler	8	463	4	5
611	Douglas H Turner	8	463	3	6
611	Kyle Throssell	1	463	1	1
614	Jianwei Sun	5	462	3	7
614	Eduardo Fabiano	12	462	3	2
616	Lin Li	2	461	5	1
616	Katharina Boguslawski	9	461	1	1
616	Xinguo Ren	5	461	4	5
616	Radek Marek	10	461	4	2
620	Martin Richter	3	458	2	1
622	David L Mobley	2	457	1	2
622	Franco Egidi	11	457	1	1
624	Tomas Bucko	7	456	3	4
625	Filipp Furche	9	454	3	5
625	Daniel Hollas	5	454	1	1
628	Barry Moore Ii	6	452	1	1
628	Thomas Bredow	3	452	12	3
630	Jörg Behler	4	451	7	10
630	Tomáš Kubař	8	451	2	3
632	İlyas Yildirim	8	449	1	1
632	Wenjian Liu	12	449	2	4
632	David J Wales	24	449	2	12
632	Sebastian Kozuch	2	449	13	7
636	B J Berne	6	448	6	8
637	Wei Han	7	447	1	1
638	Zhe Zhang	1	446	4	1
638	Yi Wang	8	446	1	3
640	Alexis T Bell	6	445	17	22
641	Marialore Sulpizi	3	444	7	1
642	Marcel Swart	5	443	11	6
643	Sarah L Price	8	442	6	9
644	Mariusz Radon	7	441	1	1
644	Ignacio R Sola	3	441	6	1
646	Gerd B Rocha	6	440	2	2
647	David Dubbeldam	8	439	4	7
647	Thomas Körzdörfer	7	439	2	3
647	Alessandra Villa	4	439	2	2
650	Göran Widmalm	2	438	28	7
650	Wen-Sheng Cai	10	438	2	1
652	James C Phillips	5	437	1	5
653	Michelle Coote	7	436	8	7
654	Anastassia N Alexandrova	7	435	9	6
654	Felix A Faber	1	435	3	2
654	Patrick F Riley	1	435	2	2
654	Steven M Kearnes	1	435	3	2
654	Steven Kearnes	1	435	2	2
654	Somisetti V Sambasivarao	1	435	2	1
660	Tai-Sung Lee	10	434	1	3
661	Petr Stadlbauer	7	433	1	1
662	Brian K Radak	10	432	1	2
662	Lin Frank Song	6	432	1	2
662	Robert Sedlak	5	432	1	1
662	Peter M W Gill	15	432	3	9
666	H Bernhard Schlegel	8	431	6	9
666	Lillian T Chong	5	431	1	1
668	Stephan P A Sauer	10	430	4	5
669	Patanachai Janthon	2	429	1	1
669	Sergey M Kozlov	2	429	6	3
669	Jumras Limtrakul	2	429	9	2
669	Fabio Della Sala	10	429	3	6
669	Aurora Muñoz Losa	9	429	1	2
674	Christopher N Rowley	5	428	2	2
675	Wei Li	10	427	2	3
675	Xin Xu	12	427	4	6
677	Jeremy C Smith	9	425	10	14
677	Lutz Maibaum	3	425	2	1
677	Yuki Kurashige	9	425	2	2
680	Alán Aspuru Guzik	9	423	10	31
680	Michał Przybytek	7	423	1	1
683	Michael E Harding	4	422	5	2
683	Marie Skepö	7	422	1	1
683	Jane S Murray	3	422	13	10
686	Yun Luo	2	418	2	1
687	Jed W Pitera	1	416	5	3
688	Henrik G Kjaergaard	1	414	22	11
689	Ove Christiansen	10	413	5	7
689	Andreas Klamt	3	413	10	11
689	Harold A Scheraga	10	413	9	11
692	Teodoro Laino	5	412	1	4
693	Christine Peter	10	411	1	1
693	Andrea Cavalli	15	411	3	7
695	Kęstutis Aidas	3	410	4	2
696	Stefano Corni	11	408	3	4
696	Shunzhou Wan	8	408	1	1
696	Dmitri G Fedorov	12	408	4	7
699	Pedro A Fernandes	12	407	2	5
700	Matthew Jacobson	7	406	6	13
700	Sergei Y Noskov	10	406	2	4
700	Stefano Caprasecca	6	406	1	1
703	Antonio Monari	10	404	4	3
704	Kyuho Lee	2	403	4	5
705	Xavier Assfeld	9	402	2	2
706	Andreas Heßelmann	8	401	2	3
707	Yun-Dong Wu	12	399	2	4
708	Andriy Kovalenko	6	398	4	5
709	Rémi Maurice	3	397	4	1
710	Jim Pfaendtner	6	396	3	3
711	Wesley D Allen	10	395	4	7
711	Giacomo Fiorin	3	395	4	4
711	Mauro Del Ben	4	395	1	2
714	Yu-Shan Lin	2	394	6	2
714	Luigi Delle Site	7	394	2	4
716	Yue Yang	2	393	2	1
716	Silvana Botti	8	393	3	5
718	Antonia Mey	2	392	3	1
718	Antonio Frontera	7	392	23	22
718	Art D Bochevarov	7	392	1	2
721	Ya-Jun Liu	10	391	2	1
721	Zhigang Shuai	5	391	21	22
723	Chris Neale	6	390	1	1
724	Jonathan W Essex	16	389	1	4
726	Jonas Ståhle	1	388	4	1
726	Miguel Ángel Valvano	1	388	34	10
726	Paul l A Popelier	11	388	5	6
729	Andrzej Rzepiela	2	387	1	1
730	Shoji Takada	8	386	6	3
730	Matthew A Addicoat	5	386	7	7
730	Sergei Izvekov	7	386	3	3
733	Cezary Czaplewski	8	385	2	3
734	Tzu-Ching Yen	3	384	1	1
734	George H Booth	8	384	3	5
736	David E Kim	1	382	6	7
736	Yuan Liu	1	382	8	1
736	Yann Garniron	4	382	1	1
739	Nathalie Guihéry	3	381	1	1
739	Rachel Crespo-Otero	7	381	1	2
741	Evert Jan Baerends	3	379	23	21
742	Wen-Li Zou	11	378	3	2
744	Lorenzo Maschio	14	377	4	9
744	Joseph Ortiz	7	377	6	6
746	Tommaso Giovannini	12	376	1	1
747	Ivo Cacelli	12	375	1	1
747	Fabio Caruso	2	375	3	2
747	Hai Lin	10	375	2	3
747	Daniel Sindhikara	4	375	1	1
747	Jiří Pittner	8	375	2	2
752	Georg Kresse	6	374	8	16
753	Maximilian Kubillus	4	373	1	1
753	David W Wright	4	373	1	1
753	Manuel Yanez	11	373	11	9
753	Xin Wu	6	373	1	1
757	Wilfred F Van Gunsteren	5	372	14	14
758	Kenneth B Wiberg	5	371	8	11
758	Bogumil Jeziorski	3	371	6	6
760	Federico Melaccio	6	369	1	1
761	Markus Zweckstetter	1	368	30	15
762	Jana Shen	4	367	7	5
762	Niels Hansen	4	367	3	1
764	Fabien Bruneval	8	366	4	5
764	Jeffrey Comer	8	366	1	3
766	Ye Mei	10	365	1	1
766	Lukas S Stelzl	5	365	1	1
768	Mikko Karttunen	8	364	6	18
768	An Ghysels	8	364	1	2
768	Sereina Riniker	11	364	2	3
771	Rebecca C Wade	10	363	5	12
771	Hien T T Pham	1	363	17	2
771	Patrice Malfreyt	8	363	3	2
771	James C Robertson	2	363	1	1
771	Elfi Kraka	11	363	7	11
771	P\u00e9ter G Szalay	11	363	3	7
771	Lubbert Dijkhuizen	1	363	44	16
771	Ari P Seitsonen	2	363	15	11
771	Koen M Visscher	3	363	1	1
780	Patrick Norman	9	362	5	5
781	Guishan Zheng	3	361	2	1
783	Holger Kruse	8	360	1	5
783	Jeongnim Kim	5	360	1	1
783	David Casanova	8	360	5	7
783	Daniel Neuhauser	8	360	2	3
787	Martina Stella	3	359	1	1
788	Ulrike Salzner	5	358	3	3
788	Timothy C Berkelbach	9	358	2	9
790	Pietro Cortona	2	357	9	2
790	Caitlin C Bannan	4	357	1	1
792	Benjamin Stamm	8	355	1	2
793	Michael J G Peach	3	354	3	3
793	Eberhard K U Gross	6	354	6	12
795	Ron Elber	9	353	4	8
795	Ahmet Altun	6	353	1	4
795	Jae Woo Park	12	353	1	1
798	Tony Lelièvre	5	352	2	2
798	Régis Pomès	5	352	2	4
798	Gerhard König	9	352	1	1
801	Lane W Votapka	2	350	1	1
801	Jacob D Durrant	2	350	7	4
801	Byungchan Kim	3	350	2	3
804	Christina Bergonzo	4	349	1	1
805	Bernd Ensing	5	348	4	3
806	Gregor N C Simm	4	347	1	1
806	Eitan Geva	9	347	4	3
808	Tristan Bereau	6	346	3	2
808	Julien Michel	8	346	1	3
808	Roland Bastardis	2	346	3	1
811	Michael Gastegger	2	345	4	5
811	Victor Guallar	10	345	1	6
811	Edina Rosta	8	345	2	7
814	Kresten Lindorff-Larsen	9	344	3	13
814	Adrian J Mulholland	9	344	6	8
814	K V Mikkelsen	5	344	11	7
817	Krzysztof Pachucki	2	343	7	5
817	David E Shaw	5	343	6	15
817	Jacek Komasa	2	343	8	5
817	Grzegorz Łach	2	343	2	1
821	Marika Savarese	6	342	1	1
822	Karel Berka	5	341	3	3
822	Bella L Grigorenko	7	341	5	2
824	Yuji Sugita	12	340	4	10
824	Gareth A Tribello	9	340	1	3
826	Christoph Riplinger	5	339	2	2
826	Jörg Kussmann	11	339	2	4
828	Christopher L Mcclendon	4	338	1	3
828	Celia A Schiffer	12	338	2	6
828	Shu-Ping Huang	2	338	11	3
832	Aaron R Dinner	6	337	5	10
832	Daniel Harries	7	337	2	5
832	Ray Luo	12	337	2	7
835	Louis Vanduyfhuys	5	335	1	1
836	Daniel Roca-Sanjuán	11	334	1	3
836	John T Mongan	1	334	7	4
839	Sandro Bottaro	6	332	1	3
839	Bertrand Caron	2	332	1	1
841	Max Schwilk	3	331	1	1
842	Luigi Cavallo	6	330	18	25
842	Jochen Blumberger	11	330	2	5
842	Bernhard Knapp	3	330	3	2
842	Barry D Dunietz	8	330	6	6
842	Charlotte M Deane	3	330	11	10
842	Alexander D Mackerell Jr	9	330	2	5
848	Paola Gori-Giorgi	13	329	1	4
849	Shiwei Zhang	10	326	3	6
849	Vyacheslav S Bryantsev	1	326	19	8
851	Attila G Császár	8	325	8	10
851	Francesco L Gervasio	11	325	2	7
853	Piero Procacci	10	324	3	5
853	Daniel J Cole	8	324	1	1
855	Jiannian Yao	6	323	10	10
855	Srinivasan S Iyengar	19	323	2	3
855	Jonah Z Vilseck	8	323	1	2
855	Martin B Ulmschneider	6	323	2	2
855	Hélio Anderson Duarte	3	323	11	3
855	Changwei Wang	3	323	2	1
861	Viktor Hornak	4	322	1	3
861	Benoît Ît Champagne	7	322	13	14
863	Mariana Rossi	3	320	4	2
864	Patrick F J Fuchs	4	319	2	2
864	Andreas Köhn	8	319	2	5
864	Kazunari Yoshizawa	2	319	26	13
864	Yoshihito Shiota	2	319	19	10
864	Dage Sundholm	11	319	5	6
869	Nicolas Suaud	3	317	5	1
869	Filip Lankaš	6	317	3	3
869	Alfonso Pedone	6	317	6	5
873	Ioannis Economou	5	316	11	9
875	Miguel Machuqueiro	12	315	1	3
875	Gotthard Seifert	2	315	25	13
877	Jozica Dolenc	4	314	1	1
877	Marco Garavelli	16	314	2	10
877	David R Reichman	8	314	3	10
877	Steven G Louie	2	314	19	15
881	Chihaya Adachi	1	312	78	29
881	Tetsuya Nakagawa	1	312	7	5
881	Shu-Hua Li	12	312	3	7
881	Qisheng Zhang	1	312	13	7
881	Jindrich Fanfrlik	1	312	22	3
886	Andreas Vitalis	6	311	1	2
887	Junmei Wang	9	309	3	11
887	Michal Repisky	8	309	2	2
889	Othon Moultos	6	308	3	2
889	Sharon Hammes-Schiffer	13	308	7	13
889	Daria B Kokh	6	308	2	1
889	Zhenggang Lan	5	308	5	4
889	Fang Liu	6	308	2	1
894	Diogo Vila-Viçosa	11	307	1	1
894	Sébastien Lebègue	5	307	5	4
894	Henry Lee Woodcock	8	307	1	6
897	Bettina G Keller	3	306	2	2
897	Johannes Neugebauer	12	306	3	6
897	Chris -Kriton Skylaris	13	306	2	2
900	Barbara Kirchner	8	305	6	9
900	Em Prof Paul Geerlings	8	305	3	7
900	Julien Toulouse	6	305	3	4
900	Zhixiong Lin	9	305	1	1
904	Emily Ann Carter	14	304	9	25
904	Örs Legeza	7	304	1	1
904	Andrei V Pisliakov	1	304	7	2
907	Joseph E Basconi	1	303	2	1
907	François Dehez	6	303	1	1
907	Carmay Lim	8	303	5	6
907	Christoph Dellago	3	303	11	9
907	Assoc prof Jane R Allison	4	303	2	1
912	Ting-Jun Hou	6	302	12	20
912	Agílio A H Pádua	5	302	6	8
912	Grygoriy A Dolgonos	3	302	2	2
917	Wei Wu	11	301	4	7
918	Wataru Shinoda	6	300	6	7
918	Axel D Becke	2	300	3	2
920	João Henriques	2	299	1	1
920	Andreas Singraber	2	299	1	2
922	Rodolphe Vuilleumier	4	298	8	5
923	Bin Li	1	296	4	1
923	Brian W Doherty	1	296	2	2
923	Symon Gathiaka	1	296	2	1
923	Serguei Patchkovskii	2	296	12	7
923	Davide Branduardi	4	296	2	4
923	Brian Doherty	1	296	2	1
929	Edoardo Aprà	11	295	2	5
929	Andrew M Teale	9	295	2	3
929	Eric Neuscamman	13	295	2	3
929	Dieter Cremer	7	295	6	10
929	Maria M Reif	4	295	1	1
929	Tom K Woo	3	295	3	5
929	Thibaud Etienne	3	295	1	2
929	Javier Fernández Sanz	2	295	25	9
929	Javier Fdez Sanz	2	295	8	4
938	Vojtech Mlynsky	7	294	1	1
939	Leonardo Darré	3	293	1	1
939	Igor V Polyakov	5	293	3	1
939	Shaul Mukamel	19	293	11	20
942	Adèle D Laurent	7	292	2	5
942	Miquel Huix-Rotllant	5	292	3	2
944	Ricardo O Freire	5	291	5	4
944	Alfredo M Simas	5	291	4	5
946	Hans Martin Senn	3	290	2	3
946	Hans Ågren	16	290	5	23
948	Sergey Gusarov	2	289	7	1
949	Hari S Muddana	5	288	1	2
949	Haiyang Zhang	4	288	3	1
951	Scott D Kennedy	4	287	2	2
951	Rosa E Bulo	5	287	1	1
951	Naoto Hori	3	287	4	1
954	Frédéric Labat	5	286	3	2
954	David S Cerutti	4	286	1	2
954	Claire Adjiman	3	286	12	14
954	Amir Karton	7	286	7	6
958	Jeffrey R Reimers	3	285	14	8
958	J R Schmidt	4	285	5	7
958	Patric Schyman	2	285	5	1
958	Kieron Burke	8	285	6	10
958	Asim Okur	5	285	1	3
963	Tetsuya Taketsugu	8	284	7	8
963	Amedeo Caflisch	14	284	2	11
965	Julian J Kranz	7	283	1	1
965	Richard H Henchman	4	283	4	4
965	Dage Matts Börje Sundholm	10	283	4	5
965	Nathan DeYonker	2	283	6	3
965	David B Williams-Young	13	283	1	1
970	Jingzhi Pu	8	282	1	6
970	Eamonn D Murray	1	282	3	4
970	Agastya P Bhati	7	282	1	1
973	Carlos Campana	1	281	3	1
974	Sebastian Spicher	3	280	2	3
974	Sheng Guo	4	280	2	3
974	Gregory S Tschumper	7	280	3	4
974	Johannes Lischner	1	280	12	4
974	Feliks Nüske	2	280	2	2
979	Stanislav Komorovsky	6	279	2	2
979	Yunwen Tao	9	279	2	3
979	Joseph E Subotnik	12	279	3	6
982	Trygve Helgaker	9	278	7	13
982	Christof Hattig	13	278	4	13
982	Susan B Rempe	5	278	4	4
985	Jan Wilhelm	4	277	1	2
985	Sandro Sorella	10	277	4	6
985	Wenzhen Lai	5	277	1	5
985	Matteo Salvalaglio	4	277	3	3
989	N Goga	3	276	1	1
990	Stijn De Baerdemacker	4	275	5	1
990	James Shee	10	275	1	1
990	Xiya Lu	1	275	2	1
993	Xueguang Shao	8	274	7	7
993	Cristian Moya	1	274	6	1
993	Alejandro Gil-Ley	4	274	1	3
993	David H Mathews	8	274	3	9
993	Jonny Proppe	5	274	1	1
993	Tom Kurtzman	6	274	1	1
993	Otilia Mo Romero	6	274	16	9
993	José Palomar	1	274	26	6

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